Warning: Permanently added '172.25.83.14' (ECDSA) to the list of known hosts. Running: /usr/bin/copr-rpmbuild --verbose --drop-resultdir --build-id 830446 --chroot fedora-rawhide-ppc64le --detached default Version: 0.22 Task: {'build_id': 830446, 'buildroot_pkgs': [], 'chroot': 'fedora-rawhide-ppc64le', 'enable_net': False, 'fetch_sources_only': True, 'git_hash': '91d5840d43451c9e75cffb9d53e3d0b30576bc07', 'git_repo': '@scitech/openmpi3.1/openmx', 'memory_reqs': 2048, 'package_name': 'openmx', 'package_version': '3.8.5-3.fc30', 'project_dirname': 'openmpi3.1', 'project_name': 'openmpi3.1', 'project_owner': '@scitech', 'repos': [{'id': 'copr_base', 'name': 'Copr repository', 'url': 'https://copr-be.cloud.fedoraproject.org/results/@scitech/openmpi3.1/fedora-rawhide-ppc64le/'}], 'source_json': {'clone_url': 'https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi3.1/openmx.git', 'committish': '91d5840d43451c9e75cffb9d53e3d0b30576bc07'}, 'source_type': 8, 'submitter': 'orion', 'task_id': '830446-fedora-rawhide-ppc64le', 'timeout': 64800, 'use_bootstrap_container': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi3.1/openmx.git /tmp/tmp45oz1u13/openmx --depth 500 --no-single-branch cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi3.1/openmx.git', '/tmp/tmp45oz1u13/openmx', '--depth', '500', '--no-single-branch'] cwd: . rc: 0 stdout: stderr: Cloning into '/tmp/tmp45oz1u13/openmx'... Running: git checkout 91d5840d43451c9e75cffb9d53e3d0b30576bc07 cmd: ['git', 'checkout', '91d5840d43451c9e75cffb9d53e3d0b30576bc07'] cwd: /tmp/tmp45oz1u13/openmx rc: 0 stdout: stderr: Note: checking out '91d5840d43451c9e75cffb9d53e3d0b30576bc07'. You are in 'detached HEAD' state. You can look around, make experimental changes and commit them, and you can discard any commits you make in this state without impacting any branches by performing another checkout. If you want to create a new branch to retain commits you create, you may do so (now or later) by using -b with the checkout command again. Example: git checkout -b HEAD is now at 91d5840 automatic import of openmx 3.8.5-3.fc30 Running: cp -r . /tmp/tmpnw976fm9 cmd: ['cp', '-r', '.', '/tmp/tmpnw976fm9'] cwd: /tmp/tmp45oz1u13/openmx rc: 0 stdout: stderr: Generated rpkg config: [rpkg] preprocess_spec = True # auto-packing is deprecated: auto_pack = True [git] lookaside = https://copr-dist-git.fedorainfracloud.org/repo/pkgs/%(ns2)s/%(ns1)s/%(name)s/%(filename)s/%(hashtype)s/%(hash)s/%(filename)s anongiturl = https://copr-dist-git.fedorainfracloud.org/git/%(module)s Writing config into /tmp/tmp45oz1u13/.config/rpkg.conf Running: rpkg -C /tmp/tmp45oz1u13/.config/rpkg.conf sources --outdir /tmp/tmpnw976fm9 cmd: ['rpkg', '-C', '/tmp/tmp45oz1u13/.config/rpkg.conf', 'sources', '--outdir', '/tmp/tmpnw976fm9'] cwd: /tmp/tmp45oz1u13/openmx rc: 0 stdout: Downloading openmx3.8.tar.gz from lookaside cache at copr-dist-git.fedorainfracloud.org Downloading patch3.8.5.tar.gz from lookaside cache at copr-dist-git.fedorainfracloud.org stderr: /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated Running: unbuffer /usr/bin/mock --buildsrpm --spec /tmp/tmpnw976fm9/openmx.spec --sources /tmp/tmpnw976fm9 --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --define %_disable_source_fetch 0 --uniqueext 1543326466.739519 -r child WARNING: Could not find required logging config file: /var/lib/copr-rpmbuild/results/configs/logging.ini. Using default... INFO: mock.py version 1.4.13 starting (python version = 3.6.5)... Start: init plugins INFO: tmpfs initialized INFO: selinux disabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins Start: run INFO: Start(/tmp/tmpnw976fm9/openmx.spec) Config(830446-fedora-rawhide-ppc64le) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326466.739519/root. INFO: calling preinit hooks INFO: enabled root cache INFO: enabled HW Info plugin Mock Version: 1.4.13 INFO: Mock Version: 1.4.13 Start: dnf install Last metadata expiration check: 0:00:00 ago on Tue 27 Nov 2018 01:47:52 PM UTC. Dependencies resolved. ================================================================================ Group Packages ================================================================================ Marking packages as installed by the group: @Buildsystem building group gawk grep patch findutils cpio xz redhat-rpm-config diffutils bzip2 rpm-build tar coreutils unzip bash util-linux fedora-release gzip which sed make info shadow-utils ================================================================================ Package Arch Version Repository Size ================================================================================ Installing group packages: bash ppc64le 4.4.23-5.fc30 fedora 1.5 M bzip2 ppc64le 1.0.6-28.fc29 fedora 52 k coreutils ppc64le 8.30-8.fc30 fedora 1.1 M cpio ppc64le 2.12-9.fc29 fedora 255 k diffutils ppc64le 3.6-5.fc29 fedora 358 k fedora-release noarch 30-0.14 fedora 9.1 k findutils ppc64le 1:4.6.0-21.fc30 fedora 519 k gawk ppc64le 4.2.1-3.fc29 fedora 1.1 M grep ppc64le 3.1-8.fc29 fedora 258 k gzip ppc64le 1.9-7.fc29 fedora 156 k info ppc64le 6.5-11.fc30 fedora 194 k make ppc64le 1:4.2.1-10.fc29 fedora 494 k patch ppc64le 2.7.6-7.fc30 fedora 132 k redhat-rpm-config noarch 125-1.fc30 fedora 59 k rpm-build ppc64le 4.14.2.1-3.fc30 fedora 116 k sed ppc64le 4.5-2.fc29 fedora 293 k shadow-utils ppc64le 2:4.6-5.fc30 fedora 1.2 M tar ppc64le 2:1.30-6.fc29 fedora 825 k unzip ppc64le 6.0-42.fc30 fedora 176 k util-linux ppc64le 2.33-0.1.fc30 fedora 2.4 M which ppc64le 2.21-11.fc29 fedora 43 k xz ppc64le 5.2.4-4.fc30 fedora 149 k Installing dependencies: audit-libs ppc64le 3.0-0.4.20180831git0047a6c.fc30 fedora 120 k basesystem noarch 11-6.fc29 fedora 6.9 k binutils ppc64le 2.31.1-16.fc30 fedora 5.9 M brotli ppc64le 1.0.5-1.fc29 fedora 327 k bzip2-libs ppc64le 1.0.6-28.fc29 fedora 44 k ca-certificates noarch 2018.2.26-2.fc30 fedora 385 k chkconfig ppc64le 1.11-2.fc30 fedora 175 k coreutils-common ppc64le 8.30-8.fc30 fedora 1.9 M cracklib ppc64le 2.9.6-17.fc30 fedora 78 k crypto-policies noarch 20181122-1.git70769d9.fc30 fedora 46 k curl ppc64le 7.62.0-1.fc30 fedora 317 k cyrus-sasl-lib ppc64le 2.1.27-0.4rc7.fc30 fedora 104 k dwz ppc64le 0.12-9.fc29 fedora 111 k efi-srpm-macros noarch 4-1.fc30 fedora 22 k elfutils ppc64le 0.175-1.fc30 fedora 305 k elfutils-default-yama-scope noarch 0.175-1.fc30 fedora 16 k elfutils-libelf ppc64le 0.175-1.fc30 fedora 184 k elfutils-libs ppc64le 0.175-1.fc30 fedora 293 k expat ppc64le 2.2.6-1.fc30 fedora 102 k fedora-gpg-keys noarch 30-0.2 fedora 99 k fedora-release-common noarch 30-0.14 fedora 17 k fedora-repos noarch 30-0.2 fedora 8.9 k fedora-repos-rawhide noarch 30-0.2 fedora 8.1 k file ppc64le 5.34-6.fc30 fedora 50 k file-libs ppc64le 5.34-6.fc30 fedora 533 k filesystem ppc64le 3.9-2.fc29 fedora 1.1 M fpc-srpm-macros noarch 1.1-5.fc29 fedora 7.5 k gc ppc64le 7.6.4-4.fc29 fedora 107 k gdb-headless ppc64le 8.2.50.20181114-9.fc30 fedora 3.3 M gdbm-libs ppc64le 1:1.18-1.fc30 fedora 53 k ghc-srpm-macros noarch 1.4.2-8.fc29 fedora 7.4 k glib2 ppc64le 2.58.1-2.fc30 fedora 2.6 M glibc ppc64le 2.28.9000-19.fc30 fedora 3.9 M glibc-all-langpacks ppc64le 2.28.9000-19.fc30 fedora 25 M glibc-common ppc64le 2.28.9000-19.fc30 fedora 823 k gmp ppc64le 1:6.1.2-8.fc29 fedora 276 k gnat-srpm-macros noarch 4-4.fc30 fedora 7.9 k go-srpm-macros noarch 2-18.fc29 fedora 11 k guile ppc64le 5:2.0.14-12.fc29 fedora 3.5 M keyutils-libs ppc64le 1.6-1.fc30 fedora 30 k krb5-libs ppc64le 1.17-1.beta1.1.fc30 fedora 777 k libacl ppc64le 2.2.53-2.fc29 fedora 27 k libarchive ppc64le 3.3.3-1.fc30 fedora 397 k libatomic_ops ppc64le 7.6.6-1.fc29 fedora 34 k libattr ppc64le 2.4.48-4.fc30 fedora 17 k libbabeltrace ppc64le 1.5.6-1.fc29 fedora 217 k libblkid ppc64le 2.33-0.1.fc30 fedora 168 k libcap ppc64le 2.25-12.fc29 fedora 52 k libcap-ng ppc64le 0.7.9-5.fc30 fedora 28 k libcom_err ppc64le 1.44.4-1.fc30 fedora 27 k libcurl ppc64le 7.62.0-1.fc30 fedora 269 k libdb ppc64le 5.3.28-34.fc30 fedora 771 k libdb-utils ppc64le 5.3.28-34.fc30 fedora 138 k libfdisk ppc64le 2.33-0.1.fc30 fedora 214 k libffi ppc64le 3.1-18.fc29 fedora 33 k libgcc ppc64le 8.2.1-5.fc30 fedora 84 k libgcrypt ppc64le 1.8.4-1.fc30 fedora 410 k libgpg-error ppc64le 1.31-2.fc29 fedora 243 k libidn2 ppc64le 2.0.5-2.fc29 fedora 89 k libmetalink ppc64le 0.1.3-7.fc29 fedora 33 k libmount ppc64le 2.33-0.1.fc30 fedora 193 k libnghttp2 ppc64le 1.35.0-1.fc30 fedora 77 k libnsl2 ppc64le 1.2.0-3.20180605git4a062cf.fc30 fedora 59 k libpkgconf ppc64le 1.5.3-2.fc29 fedora 39 k libpsl ppc64le 0.20.2-5.fc29 fedora 60 k libpwquality ppc64le 1.4.0-11.fc30 fedora 98 k libselinux ppc64le 2.8-5.fc30 fedora 92 k libsemanage ppc64le 2.8-6.fc30 fedora 119 k libsepol ppc64le 2.8-3.fc30 fedora 309 k libsigsegv ppc64le 2.11-6.fc29 fedora 26 k libsmartcols ppc64le 2.33-0.1.fc30 fedora 121 k libssh ppc64le 0.8.5-1.fc30 fedora 231 k libstdc++ ppc64le 8.2.1-5.fc30 fedora 500 k libtasn1 ppc64le 4.13-6.fc30 fedora 74 k libtirpc ppc64le 1.1.4-2.rc2.fc30 fedora 111 k libtool-ltdl ppc64le 2.4.6-27.fc30 fedora 38 k libunistring ppc64le 0.9.10-4.fc29 fedora 417 k libutempter ppc64le 1.1.6-15.fc29 fedora 26 k libuuid ppc64le 2.33-0.1.fc30 fedora 28 k libverto ppc64le 0.3.0-6.fc29 fedora 23 k libxcrypt ppc64le 4.4.0-1.fc30 fedora 125 k libxml2 ppc64le 2.9.8-4.fc29 fedora 707 k libzstd ppc64le 1.3.6-1.fc30 fedora 251 k lua-libs ppc64le 5.3.5-2.fc29 fedora 122 k lz4-libs ppc64le 1.8.2-2.fc29 fedora 68 k mpfr ppc64le 3.1.6-3.fc30 fedora 224 k ncurses ppc64le 6.1-8.20180923.fc30 fedora 366 k ncurses-base noarch 6.1-8.20180923.fc30 fedora 58 k ncurses-libs ppc64le 6.1-8.20180923.fc30 fedora 316 k nim-srpm-macros noarch 1-3.fc29 fedora 8.0 k ocaml-srpm-macros noarch 5-4.fc29 fedora 7.8 k openblas-srpm-macros noarch 2-4.fc29 fedora 7.2 k openldap ppc64le 2.4.46-10.fc30 fedora 307 k openssl-libs ppc64le 1:1.1.1-7.fc30 fedora 1.4 M p11-kit ppc64le 0.23.14-1.fc30 fedora 238 k p11-kit-trust ppc64le 0.23.14-1.fc30 fedora 135 k pam ppc64le 1.3.1-10.fc30 fedora 682 k pcre ppc64le 8.42-5.fc30 fedora 183 k pcre2 ppc64le 10.32-4.fc30 fedora 226 k perl-srpm-macros noarch 1-28.fc29 fedora 8.1 k pkgconf ppc64le 1.5.3-2.fc29 fedora 39 k pkgconf-m4 noarch 1.5.3-2.fc29 fedora 17 k pkgconf-pkg-config ppc64le 1.5.3-2.fc29 fedora 15 k popt ppc64le 1.16-16.fc30 fedora 59 k publicsuffix-list-dafsa noarch 20180723-1.fc29 fedora 54 k python-pip-wheel noarch 18.1-1.fc30 fedora 1.2 M python-setuptools-wheel noarch 40.4.3-1.fc30 fedora 274 k python-srpm-macros noarch 3-39.fc30 fedora 12 k python3-libs ppc64le 3.7.1-2.fc30 fedora 7.4 M qt5-srpm-macros noarch 5.11.2-1.fc30 fedora 9.2 k readline ppc64le 7.0-12.fc29 fedora 200 k rpm ppc64le 4.14.2.1-3.fc30 fedora 487 k rpm-build-libs ppc64le 4.14.2.1-3.fc30 fedora 102 k rpm-libs ppc64le 4.14.2.1-3.fc30 fedora 306 k rust-srpm-macros noarch 6-1.fc30 fedora 8.4 k setup noarch 2.12.3-1.fc30 fedora 148 k sqlite-libs ppc64le 3.25.2-1.fc30 fedora 581 k systemd-libs ppc64le 239-9.git9f3aed1.fc30 fedora 481 k tzdata noarch 2018g-1.fc30 fedora 425 k xz-libs ppc64le 5.2.4-4.fc30 fedora 102 k zip ppc64le 3.0-23.fc29 fedora 265 k zlib ppc64le 1.2.11-14.fc30 fedora 94 k zstd ppc64le 1.3.6-1.fc30 fedora 306 k Transaction Summary ================================================================================ Install 145 Packages Total download size: 88 M Installed size: 493 M Downloading Packages: -------------------------------------------------------------------------------- Total 37 MB/s | 88 MB 00:02 warning: /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326466.739519/root/var/cache/dnf/fedora-1c578a7639193129/packages/gawk-4.2.1-3.fc29.ppc64le.rpm: Header V3 RSA/SHA256 Signature, key ID cfc659b9: NOKEY Importing GPG key 0xCFC659B9: Userid : "Fedora (30) " Fingerprint: F1D8 EC98 F241 AAF2 0DF6 9420 EF3C 111F CFC6 59B9 From : /usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-30-primary Key imported successfully Importing GPG key 0x429476B4: Userid : "Fedora 29 (29) " Fingerprint: 5A03 B4DD 8254 ECA0 2FDA 1637 A20A A56B 4294 76B4 From : /usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-29-primary Key imported successfully Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction warning: /etc/hosts created as /etc/hosts.rpmnew Installed: bash.ppc64le 4.4.23-5.fc30 bzip2.ppc64le 1.0.6-28.fc29 coreutils.ppc64le 8.30-8.fc30 cpio.ppc64le 2.12-9.fc29 diffutils.ppc64le 3.6-5.fc29 fedora-release.noarch 30-0.14 findutils.ppc64le 1:4.6.0-21.fc30 gawk.ppc64le 4.2.1-3.fc29 grep.ppc64le 3.1-8.fc29 gzip.ppc64le 1.9-7.fc29 info.ppc64le 6.5-11.fc30 make.ppc64le 1:4.2.1-10.fc29 patch.ppc64le 2.7.6-7.fc30 redhat-rpm-config.noarch 125-1.fc30 rpm-build.ppc64le 4.14.2.1-3.fc30 sed.ppc64le 4.5-2.fc29 shadow-utils.ppc64le 2:4.6-5.fc30 tar.ppc64le 2:1.30-6.fc29 unzip.ppc64le 6.0-42.fc30 util-linux.ppc64le 2.33-0.1.fc30 which.ppc64le 2.21-11.fc29 xz.ppc64le 5.2.4-4.fc30 audit-libs.ppc64le 3.0-0.4.20180831git0047a6c.fc30 basesystem.noarch 11-6.fc29 binutils.ppc64le 2.31.1-16.fc30 brotli.ppc64le 1.0.5-1.fc29 bzip2-libs.ppc64le 1.0.6-28.fc29 ca-certificates.noarch 2018.2.26-2.fc30 chkconfig.ppc64le 1.11-2.fc30 coreutils-common.ppc64le 8.30-8.fc30 cracklib.ppc64le 2.9.6-17.fc30 crypto-policies.noarch 20181122-1.git70769d9.fc30 curl.ppc64le 7.62.0-1.fc30 cyrus-sasl-lib.ppc64le 2.1.27-0.4rc7.fc30 dwz.ppc64le 0.12-9.fc29 efi-srpm-macros.noarch 4-1.fc30 elfutils.ppc64le 0.175-1.fc30 elfutils-default-yama-scope.noarch 0.175-1.fc30 elfutils-libelf.ppc64le 0.175-1.fc30 elfutils-libs.ppc64le 0.175-1.fc30 expat.ppc64le 2.2.6-1.fc30 fedora-gpg-keys.noarch 30-0.2 fedora-release-common.noarch 30-0.14 fedora-repos.noarch 30-0.2 fedora-repos-rawhide.noarch 30-0.2 file.ppc64le 5.34-6.fc30 file-libs.ppc64le 5.34-6.fc30 filesystem.ppc64le 3.9-2.fc29 fpc-srpm-macros.noarch 1.1-5.fc29 gc.ppc64le 7.6.4-4.fc29 gdb-headless.ppc64le 8.2.50.20181114-9.fc30 gdbm-libs.ppc64le 1:1.18-1.fc30 ghc-srpm-macros.noarch 1.4.2-8.fc29 glib2.ppc64le 2.58.1-2.fc30 glibc.ppc64le 2.28.9000-19.fc30 glibc-all-langpacks.ppc64le 2.28.9000-19.fc30 glibc-common.ppc64le 2.28.9000-19.fc30 gmp.ppc64le 1:6.1.2-8.fc29 gnat-srpm-macros.noarch 4-4.fc30 go-srpm-macros.noarch 2-18.fc29 guile.ppc64le 5:2.0.14-12.fc29 keyutils-libs.ppc64le 1.6-1.fc30 krb5-libs.ppc64le 1.17-1.beta1.1.fc30 libacl.ppc64le 2.2.53-2.fc29 libarchive.ppc64le 3.3.3-1.fc30 libatomic_ops.ppc64le 7.6.6-1.fc29 libattr.ppc64le 2.4.48-4.fc30 libbabeltrace.ppc64le 1.5.6-1.fc29 libblkid.ppc64le 2.33-0.1.fc30 libcap.ppc64le 2.25-12.fc29 libcap-ng.ppc64le 0.7.9-5.fc30 libcom_err.ppc64le 1.44.4-1.fc30 libcurl.ppc64le 7.62.0-1.fc30 libdb.ppc64le 5.3.28-34.fc30 libdb-utils.ppc64le 5.3.28-34.fc30 libfdisk.ppc64le 2.33-0.1.fc30 libffi.ppc64le 3.1-18.fc29 libgcc.ppc64le 8.2.1-5.fc30 libgcrypt.ppc64le 1.8.4-1.fc30 libgpg-error.ppc64le 1.31-2.fc29 libidn2.ppc64le 2.0.5-2.fc29 libmetalink.ppc64le 0.1.3-7.fc29 libmount.ppc64le 2.33-0.1.fc30 libnghttp2.ppc64le 1.35.0-1.fc30 libnsl2.ppc64le 1.2.0-3.20180605git4a062cf.fc30 libpkgconf.ppc64le 1.5.3-2.fc29 libpsl.ppc64le 0.20.2-5.fc29 libpwquality.ppc64le 1.4.0-11.fc30 libselinux.ppc64le 2.8-5.fc30 libsemanage.ppc64le 2.8-6.fc30 libsepol.ppc64le 2.8-3.fc30 libsigsegv.ppc64le 2.11-6.fc29 libsmartcols.ppc64le 2.33-0.1.fc30 libssh.ppc64le 0.8.5-1.fc30 libstdc++.ppc64le 8.2.1-5.fc30 libtasn1.ppc64le 4.13-6.fc30 libtirpc.ppc64le 1.1.4-2.rc2.fc30 libtool-ltdl.ppc64le 2.4.6-27.fc30 libunistring.ppc64le 0.9.10-4.fc29 libutempter.ppc64le 1.1.6-15.fc29 libuuid.ppc64le 2.33-0.1.fc30 libverto.ppc64le 0.3.0-6.fc29 libxcrypt.ppc64le 4.4.0-1.fc30 libxml2.ppc64le 2.9.8-4.fc29 libzstd.ppc64le 1.3.6-1.fc30 lua-libs.ppc64le 5.3.5-2.fc29 lz4-libs.ppc64le 1.8.2-2.fc29 mpfr.ppc64le 3.1.6-3.fc30 ncurses.ppc64le 6.1-8.20180923.fc30 ncurses-base.noarch 6.1-8.20180923.fc30 ncurses-libs.ppc64le 6.1-8.20180923.fc30 nim-srpm-macros.noarch 1-3.fc29 ocaml-srpm-macros.noarch 5-4.fc29 openblas-srpm-macros.noarch 2-4.fc29 openldap.ppc64le 2.4.46-10.fc30 openssl-libs.ppc64le 1:1.1.1-7.fc30 p11-kit.ppc64le 0.23.14-1.fc30 p11-kit-trust.ppc64le 0.23.14-1.fc30 pam.ppc64le 1.3.1-10.fc30 pcre.ppc64le 8.42-5.fc30 pcre2.ppc64le 10.32-4.fc30 perl-srpm-macros.noarch 1-28.fc29 pkgconf.ppc64le 1.5.3-2.fc29 pkgconf-m4.noarch 1.5.3-2.fc29 pkgconf-pkg-config.ppc64le 1.5.3-2.fc29 popt.ppc64le 1.16-16.fc30 publicsuffix-list-dafsa.noarch 20180723-1.fc29 python-pip-wheel.noarch 18.1-1.fc30 python-setuptools-wheel.noarch 40.4.3-1.fc30 python-srpm-macros.noarch 3-39.fc30 python3-libs.ppc64le 3.7.1-2.fc30 qt5-srpm-macros.noarch 5.11.2-1.fc30 readline.ppc64le 7.0-12.fc29 rpm.ppc64le 4.14.2.1-3.fc30 rpm-build-libs.ppc64le 4.14.2.1-3.fc30 rpm-libs.ppc64le 4.14.2.1-3.fc30 rust-srpm-macros.noarch 6-1.fc30 setup.noarch 2.12.3-1.fc30 sqlite-libs.ppc64le 3.25.2-1.fc30 systemd-libs.ppc64le 239-9.git9f3aed1.fc30 tzdata.noarch 2018g-1.fc30 xz-libs.ppc64le 5.2.4-4.fc30 zip.ppc64le 3.0-23.fc29 zlib.ppc64le 1.2.11-14.fc30 zstd.ppc64le 1.3.6-1.fc30 Complete! Finish: dnf install Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: Start: buildsrpm Start: rpmbuild -bs Building target platforms: ppc64le Building for target ppc64le Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.fc30.src.rpm Finish: rpmbuild -bs INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326466.739519/root/var/log/dnf.rpm.log /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326466.739519/root/var/log/dnf.librepo.log /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326466.739519/root/var/log/dnf.log Finish: buildsrpm INFO: Done(/tmp/tmpnw976fm9/openmx.spec) Config(child) 1 minutes 26 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run Running: unbuffer /usr/bin/mock --rebuild /var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1543326554.036837 -r child WARNING: Could not find required logging config file: /var/lib/copr-rpmbuild/results/configs/logging.ini. Using default... INFO: mock.py version 1.4.13 starting (python version = 3.6.5)... Start: init plugins INFO: tmpfs initialized INFO: selinux disabled INFO: chroot_scan: initialized INFO: compress_logs: initialized Finish: init plugins Start: run INFO: Start(/var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm) Config(830446-fedora-rawhide-ppc64le) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326554.036837/root. INFO: calling preinit hooks INFO: enabled root cache Start: unpacking root cache Finish: unpacking root cache INFO: enabled HW Info plugin Mock Version: 1.4.13 INFO: Mock Version: 1.4.13 Start: dnf update Last metadata expiration check: 0:00:00 ago on Tue 27 Nov 2018 01:49:21 PM UTC. Dependencies resolved. Nothing to do. Complete! Finish: dnf update Finish: chroot init Start: build phase for openmx-3.8.5-3.fc30.src.rpm Start: build setup for openmx-3.8.5-3.fc30.src.rpm Building target platforms: ppc64le Building for target ppc64le Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.fc30.src.rpm Last metadata expiration check: 0:00:00 ago on Tue 27 Nov 2018 01:49:59 PM UTC. Dependencies resolved. ================================================================================ Package Arch Version Repository Size ================================================================================ Installing: fftw-devel ppc64le 3.3.8-2.fc29 fedora 130 k gcc-gfortran ppc64le 8.2.1-5.fc30 fedora 12 M mpich-devel ppc64le 3.2.1-8.fc29 fedora 629 k openblas-devel ppc64le 0.3.3-2.fc30 fedora 87 k openmpi-devel ppc64le 3.1.3-1.fc30 copr_base 1.2 M time ppc64le 1.9-5.fc29 fedora 47 k Installing dependencies: Lmod ppc64le 7.8.9-1.fc30 fedora 218 k acl ppc64le 2.2.53-2.fc29 fedora 74 k annobin ppc64le 8.61-1.fc30 fedora 196 k cpp ppc64le 8.2.1-5.fc30 fedora 10 M cryptsetup-libs ppc64le 2.0.5-1.fc30 fedora 329 k dbus ppc64le 1:1.12.10-9.fc30 fedora 11 k dbus-broker ppc64le 16-4.fc30 fedora 155 k dbus-common noarch 1:1.12.10-9.fc30 fedora 17 k device-mapper ppc64le 1.02.152-1.fc30 fedora 153 k device-mapper-libs ppc64le 1.02.152-1.fc30 fedora 188 k dracut ppc64le 049-11.git20181024.fc30 fedora 321 k fftw ppc64le 3.3.8-2.fc29 fedora 47 k fftw-libs ppc64le 3.3.8-2.fc29 fedora 8.3 k fftw-libs-double ppc64le 3.3.8-2.fc29 fedora 646 k fftw-libs-long ppc64le 3.3.8-2.fc29 fedora 883 k fftw-libs-single ppc64le 3.3.8-2.fc29 fedora 647 k fipscheck ppc64le 1.5.0-5.fc29 fedora 26 k fipscheck-lib ppc64le 1.5.0-5.fc29 fedora 13 k gcc ppc64le 8.2.1-5.fc30 fedora 21 M glibc-devel ppc64le 2.28.9000-19.fc30 fedora 1.0 M glibc-headers ppc64le 2.28.9000-19.fc30 fedora 464 k gnutls ppc64le 3.6.4-5.fc30 fedora 845 k groff-base ppc64le 1.22.3-17.fc29 fedora 1.0 M hwloc-libs ppc64le 1.11.9-2.fc29 fedora 1.6 M iptables-libs ppc64le 1.8.0-3.fc29 fedora 60 k isl ppc64le 0.16.1-7.fc29 fedora 1.2 M json-c ppc64le 0.13.1-3.fc29 fedora 40 k kernel-headers ppc64le 4.20.0-0.rc3.git1.1.fc30 fedora 1.2 M kmod ppc64le 25-4.fc30 fedora 121 k kmod-libs ppc64le 25-4.fc30 fedora 65 k libargon2 ppc64le 20161029-6.fc29 fedora 31 k libasan ppc64le 8.2.1-5.fc30 fedora 430 k libatomic ppc64le 8.2.1-5.fc30 fedora 40 k libedit ppc64le 3.1-24.20170329cvs.fc29 fedora 104 k libevent ppc64le 2.1.8-4.fc30 fedora 243 k libfabric ppc64le 1.6.2-1.fc30 fedora 418 k libgfortran ppc64le 8.2.1-5.fc30 fedora 418 k libgomp ppc64le 8.2.1-5.fc30 fedora 210 k libibumad ppc64le 20.1-1.fc30 fedora 25 k libibverbs ppc64le 20.1-1.fc30 fedora 249 k libkcapi ppc64le 1.1.3-1.fc30 fedora 45 k libkcapi-hmaccalc ppc64le 1.1.3-1.fc30 fedora 28 k libmpc ppc64le 1.1.0-2.fc29 fedora 62 k libnl3 ppc64le 3.4.0-6.fc29 fedora 316 k libpcap ppc64le 14:1.9.0-2.fc29 fedora 158 k libquadmath ppc64le 8.2.1-5.fc30 fedora 190 k libquadmath-devel ppc64le 8.2.1-5.fc30 fedora 42 k librdmacm ppc64le 20.1-1.fc30 fedora 67 k libseccomp ppc64le 2.3.3-4.fc30 fedora 64 k libubsan ppc64le 8.2.1-5.fc30 fedora 169 k libxcrypt-devel ppc64le 4.4.0-1.fc30 fedora 31 k lua ppc64le 5.3.5-2.fc29 fedora 195 k lua-filesystem ppc64le 1.6.3-9.fc29 fedora 33 k lua-json noarch 1.3.2-10.fc29 fedora 26 k lua-lpeg ppc64le 1.0.1-6.fc29 fedora 67 k lua-posix ppc64le 33.3.1-11.fc29 fedora 174 k lua-term ppc64le 0.07-7.fc29 fedora 15 k mpich ppc64le 3.2.1-8.fc29 fedora 1.2 M munge ppc64le 0.5.13-2.fc29 fedora 110 k munge-libs ppc64le 0.5.13-2.fc29 fedora 40 k nettle ppc64le 3.4-7.fc30 fedora 314 k numactl-libs ppc64le 2.0.12-1.fc29 fedora 29 k openblas ppc64le 0.3.3-2.fc30 fedora 27 k openblas-openmp ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-openmp64 ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-openmp64_ ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-serial ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-serial64 ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-serial64_ ppc64le 0.3.3-2.fc30 fedora 2.6 M openblas-threads ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-threads64 ppc64le 0.3.3-2.fc30 fedora 2.7 M openblas-threads64_ ppc64le 0.3.3-2.fc30 fedora 2.7 M openmpi ppc64le 3.1.3-1.fc30 copr_base 2.6 M opensm-libs ppc64le 3.3.21-1.fc30 fedora 68 k openssh ppc64le 7.9p1-2.fc30 fedora 419 k openssh-clients ppc64le 7.9p1-2.fc30 fedora 556 k perl-Carp noarch 1.50-417.fc29 fedora 29 k perl-Encode ppc64le 4:2.98-6.fc29 fedora 1.5 M perl-Errno ppc64le 1.29-425.fc30 fedora 24 k perl-Exporter noarch 5.73-418.fc29 fedora 31 k perl-File-Path noarch 2.16-1.fc30 fedora 36 k perl-File-Temp noarch 1:0.230.800-2.fc29 fedora 60 k perl-Getopt-Long noarch 1:2.50-417.fc29 fedora 61 k perl-HTTP-Tiny noarch 0.076-1.fc29 fedora 55 k perl-IO ppc64le 1.39-425.fc30 fedora 90 k perl-MIME-Base64 ppc64le 3.15-417.fc29 fedora 30 k perl-PathTools ppc64le 3.75-1.fc30 fedora 86 k perl-Pod-Escapes noarch 1:1.07-417.fc29 fedora 19 k perl-Pod-Perldoc noarch 3.28.01-418.fc29 fedora 83 k perl-Pod-Simple noarch 1:3.35-417.fc29 fedora 211 k perl-Pod-Usage noarch 4:1.69-417.fc29 fedora 32 k perl-Scalar-List-Utils ppc64le 3:1.50-417.fc29 fedora 67 k perl-Socket ppc64le 4:2.027-417.fc29 fedora 54 k perl-Storable ppc64le 1:3.11-5.fc30 fedora 95 k perl-Term-ANSIColor noarch 4.06-418.fc29 fedora 44 k perl-Term-Cap noarch 1.17-417.fc29 fedora 22 k perl-Text-ParseWords noarch 3.30-417.fc29 fedora 16 k perl-Text-Tabs+Wrap noarch 2013.0523-417.fc29 fedora 23 k perl-Time-Local noarch 2:1.280-3.fc29 fedora 31 k perl-Unicode-Normalize ppc64le 1.26-417.fc29 fedora 79 k perl-constant noarch 1.33-418.fc29 fedora 23 k perl-interpreter ppc64le 4:5.28.0-425.fc30 fedora 6.4 M perl-libs ppc64le 4:5.28.0-425.fc30 fedora 1.6 M perl-macros ppc64le 4:5.28.0-425.fc30 fedora 20 k perl-parent noarch 1:0.237-2.fc29 fedora 14 k perl-podlators noarch 1:4.11-3.fc29 fedora 115 k perl-threads ppc64le 1:2.22-417.fc29 fedora 58 k perl-threads-shared ppc64le 1.58-417.fc29 fedora 44 k pmix ppc64le 3.0.2-1.fc30 copr_base 619 k procps-ng ppc64le 3.3.15-4.fc29 fedora 337 k qrencode-libs ppc64le 3.4.4-6.fc29 fedora 58 k rdma-core ppc64le 20.1-1.fc30 fedora 56 k rpm-mpi-hooks noarch 5-4.fc30 copr_base 11 k systemd ppc64le 239-9.git9f3aed1.fc30 fedora 3.6 M systemd-pam ppc64le 239-9.git9f3aed1.fc30 fedora 174 k systemd-rpm-macros noarch 239-9.git9f3aed1.fc30 fedora 20 k systemd-udev ppc64le 239-9.git9f3aed1.fc30 fedora 1.2 M tcl ppc64le 1:8.6.8-2.fc29 fedora 1.2 M torque-libs ppc64le 4.2.10-19.fc30 fedora 138 k Transaction Summary ================================================================================ Install 125 Packages Total download size: 107 M Installed size: 402 M Downloading Packages: -------------------------------------------------------------------------------- Total 32 MB/s | 107 MB 00:03 Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Installed: fftw-devel.ppc64le 3.3.8-2.fc29 gcc-gfortran.ppc64le 8.2.1-5.fc30 mpich-devel.ppc64le 3.2.1-8.fc29 openblas-devel.ppc64le 0.3.3-2.fc30 openmpi-devel.ppc64le 3.1.3-1.fc30 time.ppc64le 1.9-5.fc29 Lmod.ppc64le 7.8.9-1.fc30 acl.ppc64le 2.2.53-2.fc29 annobin.ppc64le 8.61-1.fc30 cpp.ppc64le 8.2.1-5.fc30 cryptsetup-libs.ppc64le 2.0.5-1.fc30 dbus.ppc64le 1:1.12.10-9.fc30 dbus-broker.ppc64le 16-4.fc30 dbus-common.noarch 1:1.12.10-9.fc30 device-mapper.ppc64le 1.02.152-1.fc30 device-mapper-libs.ppc64le 1.02.152-1.fc30 dracut.ppc64le 049-11.git20181024.fc30 fftw.ppc64le 3.3.8-2.fc29 fftw-libs.ppc64le 3.3.8-2.fc29 fftw-libs-double.ppc64le 3.3.8-2.fc29 fftw-libs-long.ppc64le 3.3.8-2.fc29 fftw-libs-single.ppc64le 3.3.8-2.fc29 fipscheck.ppc64le 1.5.0-5.fc29 fipscheck-lib.ppc64le 1.5.0-5.fc29 gcc.ppc64le 8.2.1-5.fc30 glibc-devel.ppc64le 2.28.9000-19.fc30 glibc-headers.ppc64le 2.28.9000-19.fc30 gnutls.ppc64le 3.6.4-5.fc30 groff-base.ppc64le 1.22.3-17.fc29 hwloc-libs.ppc64le 1.11.9-2.fc29 iptables-libs.ppc64le 1.8.0-3.fc29 isl.ppc64le 0.16.1-7.fc29 json-c.ppc64le 0.13.1-3.fc29 kernel-headers.ppc64le 4.20.0-0.rc3.git1.1.fc30 kmod.ppc64le 25-4.fc30 kmod-libs.ppc64le 25-4.fc30 libargon2.ppc64le 20161029-6.fc29 libasan.ppc64le 8.2.1-5.fc30 libatomic.ppc64le 8.2.1-5.fc30 libedit.ppc64le 3.1-24.20170329cvs.fc29 libevent.ppc64le 2.1.8-4.fc30 libfabric.ppc64le 1.6.2-1.fc30 libgfortran.ppc64le 8.2.1-5.fc30 libgomp.ppc64le 8.2.1-5.fc30 libibumad.ppc64le 20.1-1.fc30 libibverbs.ppc64le 20.1-1.fc30 libkcapi.ppc64le 1.1.3-1.fc30 libkcapi-hmaccalc.ppc64le 1.1.3-1.fc30 libmpc.ppc64le 1.1.0-2.fc29 libnl3.ppc64le 3.4.0-6.fc29 libpcap.ppc64le 14:1.9.0-2.fc29 libquadmath.ppc64le 8.2.1-5.fc30 libquadmath-devel.ppc64le 8.2.1-5.fc30 librdmacm.ppc64le 20.1-1.fc30 libseccomp.ppc64le 2.3.3-4.fc30 libubsan.ppc64le 8.2.1-5.fc30 libxcrypt-devel.ppc64le 4.4.0-1.fc30 lua.ppc64le 5.3.5-2.fc29 lua-filesystem.ppc64le 1.6.3-9.fc29 lua-json.noarch 1.3.2-10.fc29 lua-lpeg.ppc64le 1.0.1-6.fc29 lua-posix.ppc64le 33.3.1-11.fc29 lua-term.ppc64le 0.07-7.fc29 mpich.ppc64le 3.2.1-8.fc29 munge.ppc64le 0.5.13-2.fc29 munge-libs.ppc64le 0.5.13-2.fc29 nettle.ppc64le 3.4-7.fc30 numactl-libs.ppc64le 2.0.12-1.fc29 openblas.ppc64le 0.3.3-2.fc30 openblas-openmp.ppc64le 0.3.3-2.fc30 openblas-openmp64.ppc64le 0.3.3-2.fc30 openblas-openmp64_.ppc64le 0.3.3-2.fc30 openblas-serial.ppc64le 0.3.3-2.fc30 openblas-serial64.ppc64le 0.3.3-2.fc30 openblas-serial64_.ppc64le 0.3.3-2.fc30 openblas-threads.ppc64le 0.3.3-2.fc30 openblas-threads64.ppc64le 0.3.3-2.fc30 openblas-threads64_.ppc64le 0.3.3-2.fc30 openmpi.ppc64le 3.1.3-1.fc30 opensm-libs.ppc64le 3.3.21-1.fc30 openssh.ppc64le 7.9p1-2.fc30 openssh-clients.ppc64le 7.9p1-2.fc30 perl-Carp.noarch 1.50-417.fc29 perl-Encode.ppc64le 4:2.98-6.fc29 perl-Errno.ppc64le 1.29-425.fc30 perl-Exporter.noarch 5.73-418.fc29 perl-File-Path.noarch 2.16-1.fc30 perl-File-Temp.noarch 1:0.230.800-2.fc29 perl-Getopt-Long.noarch 1:2.50-417.fc29 perl-HTTP-Tiny.noarch 0.076-1.fc29 perl-IO.ppc64le 1.39-425.fc30 perl-MIME-Base64.ppc64le 3.15-417.fc29 perl-PathTools.ppc64le 3.75-1.fc30 perl-Pod-Escapes.noarch 1:1.07-417.fc29 perl-Pod-Perldoc.noarch 3.28.01-418.fc29 perl-Pod-Simple.noarch 1:3.35-417.fc29 perl-Pod-Usage.noarch 4:1.69-417.fc29 perl-Scalar-List-Utils.ppc64le 3:1.50-417.fc29 perl-Socket.ppc64le 4:2.027-417.fc29 perl-Storable.ppc64le 1:3.11-5.fc30 perl-Term-ANSIColor.noarch 4.06-418.fc29 perl-Term-Cap.noarch 1.17-417.fc29 perl-Text-ParseWords.noarch 3.30-417.fc29 perl-Text-Tabs+Wrap.noarch 2013.0523-417.fc29 perl-Time-Local.noarch 2:1.280-3.fc29 perl-Unicode-Normalize.ppc64le 1.26-417.fc29 perl-constant.noarch 1.33-418.fc29 perl-interpreter.ppc64le 4:5.28.0-425.fc30 perl-libs.ppc64le 4:5.28.0-425.fc30 perl-macros.ppc64le 4:5.28.0-425.fc30 perl-parent.noarch 1:0.237-2.fc29 perl-podlators.noarch 1:4.11-3.fc29 perl-threads.ppc64le 1:2.22-417.fc29 perl-threads-shared.ppc64le 1.58-417.fc29 pmix.ppc64le 3.0.2-1.fc30 procps-ng.ppc64le 3.3.15-4.fc29 qrencode-libs.ppc64le 3.4.4-6.fc29 rdma-core.ppc64le 20.1-1.fc30 rpm-mpi-hooks.noarch 5-4.fc30 systemd.ppc64le 239-9.git9f3aed1.fc30 systemd-pam.ppc64le 239-9.git9f3aed1.fc30 systemd-rpm-macros.noarch 239-9.git9f3aed1.fc30 systemd-udev.ppc64le 239-9.git9f3aed1.fc30 tcl.ppc64le 1:8.6.8-2.fc29 torque-libs.ppc64le 4.2.10-19.fc30 Complete! Finish: build setup for openmx-3.8.5-3.fc30.src.rpm Start: rpmbuild openmx-3.8.5-3.fc30.src.rpm Building target platforms: ppc64le Building for target ppc64le Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.BnYIJi + umask 022 + cd /builddir/build/BUILD + cd /builddir/build/BUILD + rm -rf openmx3.8 + /usr/bin/gzip -dc /builddir/build/SOURCES/openmx3.8.tar.gz + /usr/bin/tar -xof - + STATUS=0 + '[' 0 -ne 0 ']' + cd openmx3.8 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . + cp -p /builddir/build/SOURCES/COPYING /builddir/build/SOURCES/LICENSE . + cd source + tar -zxf /builddir/build/SOURCES/patch3.8.5.tar.gz + cd .. + find source/liberi-091216/ '(' -name '*.oo' -o -name '*.o' -o -name test_pp ')' -delete + for mpi in mpich openmpi + cp -pr source mpich + for mpi in mpich openmpi + cp -pr source openmpi + exit 0 Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.1dAmGM + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + for mpi in mpich openmpi + module load mpi/mpich-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/mpich-ppc64le + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/mpich/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib64/mpich/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-ppc64le:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/mpich-ppc64le;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/mpich-ppc64le:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=:/usr/share/man/mpich-ppc64le:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' '__LMOD_REF_COUNT_MODULEPATH=/etc/modulefiles:1\;/usr/share/modulefiles:1\;/usr/share/modulefiles/Linux:1\;/usr/share/modulefiles/Core:1\;/usr/share/lmod/lmod/modulefiles/Core:1;' export '__LMOD_REF_COUNT_MODULEPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib64/mpich/bin;' export 'MPI_BIN;' 'MPI_COMPILER=mpich-ppc64le;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib64/mpich;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/mpich-ppc64le;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib64/mpich/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/mpich-ppc64le;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/mpich;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/mpich;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_mpich;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/mpich-ppc64le;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib64/mpich/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib64/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig:1\;/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le;' export '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=aWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/mpich/lib:1 ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ LD_LIBRARY_PATH=/usr/lib64/mpich/lib ++ export LD_LIBRARY_PATH ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/mpich-ppc64le:1 ++ export __LMOD_REF_COUNT_LOADEDMODULES ++ LOADEDMODULES=mpi/mpich-ppc64le ++ export LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/mpich-ppc64le:1;/usr/share/lmod/lmod/share/man:1' ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=:/usr/share/man/mpich-ppc64le:/usr/share/lmod/lmod/share/man ++ export MANPATH ++ __LMOD_REF_COUNT_MODULEPATH='/etc/modulefiles:1;/usr/share/modulefiles:1;/usr/share/modulefiles/Linux:1;/usr/share/modulefiles/Core:1;/usr/share/lmod/lmod/modulefiles/Core:1' ++ export __LMOD_REF_COUNT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ MPI_BIN=/usr/lib64/mpich/bin ++ export MPI_BIN ++ MPI_COMPILER=mpich-ppc64le ++ export MPI_COMPILER ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich ++ export MPI_FORTRAN_MOD_DIR ++ MPI_HOME=/usr/lib64/mpich ++ export MPI_HOME ++ MPI_INCLUDE=/usr/include/mpich-ppc64le ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/mpich/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/mpich-ppc64le ++ export MPI_MAN ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/mpich ++ export MPI_PYTHON2_SITEARCH ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/mpich ++ export MPI_PYTHON3_SITEARCH ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_mpich ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/mpich-ppc64le ++ export MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/usr/lib64/mpich/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/usr/lib64/mpich/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/mpich/lib/pkgconfig:1;/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ __LMOD_REF_COUNT__LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le:1 ++ export __LMOD_REF_COUNT__LMFILES_ ++ _LMFILES_=/etc/modulefiles/mpi/mpich-ppc64le ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=aWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh ~/build/BUILD/openmx3.8/mpich ~/build/BUILD/openmx3.8 mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx.c + eval + pushd mpich + CFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source' + FCFLAGS='-O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich' + LIBS='-lfftw3 -lopenblas -lgfortran' + case $MPI_SUFFIX in + LIBMPI=-lmpich + '[' -r /usr/lib64/mpich/lib/libmpifort.so ']' + LIBMPI='-lmpich -lmpifort' + make 'CC=mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source' 'FC=mpif90 -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich' 'LIB=-lfftw3 -lopenblas -lgfortran -L/usr/lib64/mpich/lib -lmpich -lmpifort' openmx DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi -j2 mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c openmx_common.c openmx_common.c: In function 'fnjoint': openmx_common.c:358:7: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:359:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:364:7: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ openmx_common.c:365:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:370:7: warning: value computed is not used [-Wunused-value] *f3++; ^~~~~ openmx_common.c:371:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c: In function 'fnjoint2': openmx_common.c:388:7: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:389:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:394:7: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ openmx_common.c:395:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c:400:7: warning: value computed is not used [-Wunused-value] *f3++; ^~~~~ openmx_common.c:401:7: warning: value computed is not used [-Wunused-value] *f4++; ^~~~~ openmx_common.c: In function 'chcp': openmx_common.c:418:5: warning: value computed is not used [-Wunused-value] *f1++; ^~~~~ openmx_common.c:419:5: warning: value computed is not used [-Wunused-value] *f2++; ^~~~~ In file included from openmx_common.c:19: openmx_common.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ openmx.c: In function 'main': openmx.c:637:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); ^~ openmx.c:637:64: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("Calling Generate_Wannier...\n");fflush(0); ^~~~~~ In file included from openmx.c:67: openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from openmx_common.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from openmx_common.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ In file included from openmx.c:67: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from openmx.c:67: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx.c: In function 'main': openmx.c:450:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from openmx.c:57: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Input_std.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Inputtools.c Input_std.c: In function 'Input_std': Input_std.c:206:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps calculate Voronoi charges\n");fflush(stdout); ^~ Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); ^~~~~~ Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~ Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~~~ Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~ Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] double time0; ^~~~~ In file included from Voronoi_Charge.c:16: Voronoi_Charge.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Charge.c: In function 'Voronoi_Charge': Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_VC,"%s%s.VC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Voronoi_Charge.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~ Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~~~~~ Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] char file_VOM[YOUSO10]; ^~~~~~~~ Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] FILE *fp_VOM; ^~~~~~ Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; ^~~~~ Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] double siQ,coQ,siP,coP,Q,P,R,Rmin; ^~~~ Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^~ Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^ In file included from Voronoi_Orbital_Moment.c:18: Voronoi_Orbital_Moment.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] tsb[n+1] = vsbi; ~~~~~~~~~^~~~~~ Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here double invx,vsb0,vsb1,vsb2,vsbi; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c Fuzzy_Weight.c: In function 'Fuzzy_Weight': Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c: In function 'Smear': Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ In file included from Fuzzy_Weight.c:17: Fuzzy_Weight.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c dampingF.c: In function 'dampingF': dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from dampingF.c:16: dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from dampingF.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from dampingF.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c deri_dampingF.c: In function 'deri_dampingF': deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] double r0,r2,r3,r4,r5,f; ^~ deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from deri_dampingF.c:17: deri_dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from deri_dampingF.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from deri_dampingF.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Spherical_Bessel.c: In function 'Spherical_Bessel': Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] int m,n,nmax,p; ^ In file included from Spherical_Bessel.c:16: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Spherical_Bessel.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c iterout.c: In function 'iterout': iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ In file included from iterout.c:16: iterout.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] sprintf(fileXYZ,"%s2",fileSDRC); ^ In file included from /usr/include/stdio.h:873, from iterout.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from iterout_md.c:14: iterout_md.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout_md.c:14: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout_md.c:14: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.DF",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c Allocate_Arrays.c: In function 'Allocate_Arrays': Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~~ Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ In file included from Allocate_Arrays.c:4: Allocate_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Free_Arrays.c: In function 'array0': Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~ Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~~ Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] int Anum,p,vsize,NUM; ^ Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~ Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~ Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~ Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~~ Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~~ Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ In file included from Free_Arrays.c:4: Free_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Free_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Free_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c In file included from Init_List_YOUSO.c:3: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c outputfile1.c: In function 'outputfile1': outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from outputfile1.c:5: outputfile1.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from outputfile1.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from outputfile1.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c In file included from malloc_multidimarray.c:5: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c In file included from PrintMemory.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c In file included from PrintMemory_Fix.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c OutData.c: In function 'OutData': OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] char fname2[300]; ^~~~~~ OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] char fname1[300]; ^~~~~~ OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] int i,c,fd; ^~ OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] int i,c,fd; ^ OutData.c: In function 'out_density': OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c: In function 'out_Vhart': OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vna': OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vxc': OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Veff': OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_grid': OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_atomxyz': OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_atomxsf': OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^ OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_coordinates_bulk': OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_Cluster_MO': OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~~ OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; ^~~ OutData.c: In function 'out_Cluster_NC_MO': OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~~ OutData.c: In function 'out_Bulk_MO': OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; ^ OutData.c: In function 'Print_VectorData': OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^ OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c: In function 'out_Partial_Charge_Density': OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'Set_Partial_Density_Grid': OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData.c:23: OutData.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_VectorData': OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData.c:23: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData.c:23: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2265:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2309:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_density': OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2436:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2444:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_OrbOpt': OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData_Binary.c OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:59:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:58:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:57:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:202:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:201:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:190:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:188:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:186:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:186:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c: In function 'out_Vhart': OutData_Binary.c:462:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:461:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:457:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:457:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_Vna': OutData_Binary.c:501:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:500:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:496:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:496:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Vxc': OutData_Binary.c:544:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:536:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:536:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Veff': OutData_Binary.c:723:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:714:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:714:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_grid': OutData_Binary.c:894:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:891:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:889:7: warning: unused variable 'N' [-Wunused-variable] int N,n1,n2,n3,i; ^ OutData_Binary.c: In function 'out_atomxyz': OutData_Binary.c:964:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:962:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:960:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:960:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_atomxsf': OutData_Binary.c:1008:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1006:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1004:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:1004:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:1004:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_coordinates_bulk': OutData_Binary.c:1060:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1058:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1125:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1123:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1119:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1304:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1302:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1298:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~~ OutData_Binary.c: In function 'out_Bulk_MO': OutData_Binary.c:1511:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1509:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1502:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData_Binary.c:1502:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData_Binary.c:1501:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData_Binary.c:1501:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1500:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData_Binary.c:1500:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c:1500:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1860:3: warning: implicit declaration of function 'fsync' [-Wimplicit-function-declaration] fsync(fd); ^~~~~ OutData_Binary.c:1809:33: warning: unused variable 'cmd' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~~ OutData_Binary.c:1809:30: warning: unused variable 'n3' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:1936:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData_Binary.c:1935:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData_Binary.c:1923:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c: In function 'out_Partial_Charge_Density': OutData_Binary.c:2692:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:2691:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:2685:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2684:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData_Binary.c:2684:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData_Binary.c:2683:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2681:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:2681:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'Set_Partial_Density_Grid': OutData_Binary.c:2823:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData_Binary.c:2807:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2807:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2806:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData_Binary.c:2806:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2805:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData_Binary.c:2805:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData_Binary.c:2805:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2804:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2800:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData_Binary.c:2800:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData_Binary.c:2799:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData_Binary.c:2796:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData_Binary.c:2795:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData_Binary.c:2794:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData_Binary.c:2794:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData_Binary.c:2794:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData_Binary.c:2793:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData_Binary.c:2792:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2791:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData_Binary.c:2790:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData_Binary.c:2790:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData_Binary.c:2790:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData_Binary.c:20: OutData_Binary.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:130:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:133:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:137:2: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1875:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:1912:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:2061:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:2097:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData_Binary.c:2637:13: warning: 'Print_CubeData_MO' defined but not used [-Wunused-function] static void Print_CubeData_MO(FILE *fp, double *data, double *data1,char *op) ^~~~~~~~~~~~~~~~~ OutData_Binary.c:1002:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData_Binary.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData_Binary.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1236:24: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] double *MO_Grid_tmp,*MO_Grid_tmp2; ^~~~~~~~~~~~ OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1243:41: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~~~ OutData.c:1243:7: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~ OutData.c:1532:15: warning: 'TNumAtom_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_C' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeData_MO2(fp,MO_Grid,NULL,NULL,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_B' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData.c:1456:15: warning: 'SCell_GridN_A' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData.c: In function 'out_Cluster_MO': OutData.c:1126:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1124:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1194:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1883:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1894:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1898:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:1898:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 2147484647) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1911:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 6 or more bytes (assuming 1004) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_OrbOpt': OutData_Binary.c:2137:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2478:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:803:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:819:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:461:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:494:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:636:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:652:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2] OutData.c:1965:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2] OutData.c:1983:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2] OutData.c:2070:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2] OutData.c:2089:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1722:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1740:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1804:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1822:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3149:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3178:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3193:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:171:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:171:27: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:175:25: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:1912:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData.c:1867:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c In file included from init_alloc_first.c:15: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from init_alloc_first.c:15: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from init_alloc_first.c:15: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from File_CntCoes.c:18: File_CntCoes.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from File_CntCoes.c:18: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from File_CntCoes.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:1545:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData_Binary.c:1502:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ SCF2File.c: In function 'SCF2File': SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] char operate[300]; ^~~~~~~ SCF2File.c: In function 'Output': SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~ SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~ SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~~ SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^ SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; ^~~ SCF2File.c: In function 'Calc_OLPpo': SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~ SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~~~~~~~~~~~ SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~~ SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^ SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~~~~~~~~~~ SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~ SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^ SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] int i,j,Cwan,Hwan,NO0,NO1,spinmax; ^~~~~~~ SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ In file included from SCF2File.c:18: SCF2File.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from SCF2File.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from SCF2File.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ SCF2File.c: In function 'SCF2File': SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s.scfout",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from SCF2File.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] i_vec[0] = count; ~~~~~~~~~^~~~~~~ SCF2File.c:289:39: note: 'count' was declared here int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; ^~~~~ SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] fwrite(d_vec,sizeof(double),10,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:39:9: note: 'fp' was declared here FILE *fp; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] int numprocs1,myid1; ^~~~~ Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] int numprocs1,myid1; ^~~~~~~~~ Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] int m,i,j,k,k0,Na,np,ID,n0; ^~ Set_Allocate_Atom2CPU.c: At top level: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] static void Output_Atom2CPU(); ^~~~~~~~~~~~~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] if ( (((k0+1)\n");fflush(stdout); ^~ TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] int size1,size; ^~~~ TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] int i_vec[100],i2_vec[2]; ^~~~~~ TRAN_RestartFile.c: In function 'TRAN_RestartFile': TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c: In function 'TRAN_Input_HKS': TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),2,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),12,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(FNAN_t,sizeof(int),atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(natn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ncn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ia_vec,sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dDen_Grid_t, sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dVHart_Grid_t,sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c TRAN_Input_std.c: In function 'TRAN_Input_std': TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] char buf[MAXBUF]; ^~~ TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] FILE *fp; ^~ Generate_Wannier.c: In function 'Output_WF_Spread': Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.wfinfo",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ Generate_Wannier.c: In function 'Wannier_Interpolation': Generate_Wannier.c:9051:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.HWR",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 5 and 1003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Generate_Wannier.c:9170:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.Wannier_Band",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 14 and 1012 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] int side; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("' or provide a declaration of 'memset' DFTD3vdW_init.c:23:1: +#include DFTD3vdW_init.c:33502:3: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^~~~~~ DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^ DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); ^ DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); ^ neb.c: In function 'Update_Coordinates': neb.c:1661:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileOPT,"%s%s.neb.opt",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1694:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileE,"%s%s.neb.ene",filepath,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] int i,j,k,l,iZ,jZ; ^ DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] double maxlentv,templen; ^~~~~~~ DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] double maxlentv,templen; ^~~~~~~~ In file included from DFTD3vdW_init.c:20: DFTD3vdW_init.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb.c: In function 'neb': neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:432:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,p); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~ neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, ^ neb.c:1251:7: warning: 'Comm_WOrld_StartID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_WOrld_StartID3); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1252:7: warning: 'NPROCS_WD3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD3); ^~~~~~~~~~~~~~~~ neb.c:1253:7: warning: 'Comm_World3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World3); ^~~~~~~~~~~~~~~~~ neb.c:1254:7: warning: 'NPROCS_ID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID3); ^~~~~~~~~~~~~~~~ neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, ^ neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID2); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD2); ^~~~~~~~~~~~~~~~ neb.c:96:8: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] int *Comm_World2; ^~~~~~~~~~~ neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID2); ^~~~~~~~~~~~~~~~ neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c In file included from neb_run.c:21: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_run.c:21: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_run.c:21: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb_run.c: In function 'neb_run': neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb_run.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c In file included from neb_check.c:19: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_check.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_check.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c cellopt.c: In function 'cellopt': cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] int i_vec[40]; ^~~~~ cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] char *s_vec[40]; ^~~~~ cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] int i,j,flag; ^~~~ cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] int i,j,flag; ^ cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] int i,j,flag; ^ cellopt.c: In function 'CellCub': cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] int i,j,I,INFO,Gc_AN,po; ^~ cellopt.c: In function 'CellTet': cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^ cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; ^~ In file included from cellopt.c:18: cellopt.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ In file included from cellopt.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from cellopt.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ cellopt.c: In function 'CellTet': cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] A = His_a[Imin]; ~~^~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] int i,k,n2,iside,num[2]; ^ TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] double TStime,TEtime,time5; ^~~~~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] double co,si,kRn; ^~~ TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] int l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] int Miw,iw0; ^~~ TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] static int ID; ^~ TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] double dum; ^~~ TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] int i,j,k,iside,spinsize; ^~~~~~~~ At top level: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] static int ID; ^~ TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] int i,j,k,q,AN; ^ TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] int k; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here MPI_Comm *MPI_CommWD1; ^~~~~~~~~~~ TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here int *Comm_World_StartID1; ^~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here int *NPROCS_WD1; ^~~~~~~~~~ TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here int *Comm_World1; ^~~~~~~~~~~ TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here int *NPROCS_ID1; ^~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] char msg[100]; ^~~ TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ At top level: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] if (l1==direction) { ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; ~~~~~~~~~~~~~^~~~ TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] int kloop0,kloop,S_knum,E_knum,k_op; ^~~~ TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~ TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] int iside,spin; ^~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c: In function 'MTRAN_Current': TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] int ID; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] int iw,k; ^ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] dcomplex w; ^ TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] int iw,i2,i3; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Input': TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp = input_find("= tmp_threshold){ ^ NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here double tmp_threshold,sum; ^~~~~~~~~~~~~ NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, rc_cut, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c exx_index.c: In function 'EXX_Index_Cmp_OP': exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int ncd_op, ncell_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_OP': exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^~ exx_index.c: In function 'EXX_Index_EQ': exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_EP': exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; ^~~~~~ exx_index.c: In function 'EXX_Index_NQ_Full': exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ exx_index.c: In function 'EXX_Index_NQ_Reduced': exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c exx_step1.c: In function 'EXX_Step1': exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] MPI_Status mpistat; ^~~~~~~ exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~ exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~~ exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] int i, j; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c exx_step2.c: In function 'step2_core': exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~ exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~~ exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^ exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^~ exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] int nrn, irn, nrn0; ^~~~ exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] unsigned long long cnt1, cnt2, cnt3; ^~~~ exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] double rmin, thresh; ^~~~~~ exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] const double *glf2_max; ^~~~~~~~ exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] const double *glf1_max; ^~~~~~~~ exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~ exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~~~ exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~ exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c: In function 'EXX_Step2': exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~ exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c: In function 'step2_core': exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt2 = cnt2; ~~~~~~~~~~^~~~~~ exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt1 = cnt1; ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c exx_file_overlap.c: In function 'EXX_File_Overlap_Write': exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] int myrank, nproc, nd1, iop; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c exx_file_eri.c: In function 'EXX_File_ERI_Create': exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Write': exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] int neri, nr, stat; ^~~~ exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t cb, sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read': exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz, cb; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] int i, j, k, l, nep; ^~~ exx_interface_openmx.c: In function 'EXX_Fock_Cluster': exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] int nproc, myid, iproc; ^~~~~ exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Fock_Band': exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Energy_Band': exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^~~ exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^ exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] int myrank, nproc, iproc; ^~~~~ In file included from exx_interface_openmx.c:10: exx_interface_openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, w_scr, rc_cut, system_type, g_exx_cachedir); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_debug.c: In function 'EXX_Debug_Copy_DM': exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] double dm1, dm2, diff; ^~~~ exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] int iep, nep, iatm, nb, nb1, nb2, nbmax; ^~~~ exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] int spin, i, j, myrank, nproc, iproc, ib; ^~~~~ exx_debug.c: In function 'EXX_Debug_Check_DM': exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; ^~~~ In file included from exx_debug.c:4: exx_debug.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_debug.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_debug.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_debug.c: In function 'EXX_Initial_DM': exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_CDM[spin][iep][i][i].r = den; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c In file included from exx_xc.c:11: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_xc.c:11: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_xc.c:11: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c exx_rhox.c: In function 'EXX_Output_DM': exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] int myrank, nproc; ^~~~~ exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] int myrank, nproc; ^~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ In file included from exx_rhox.c:7: exx_rhox.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from exx_rhox.c:7: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_rhox.c:7: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' const double *da1[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' const double *da2[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] int ngrid, lmax, jmax, j; ^ liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~ liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~~ liberi-091216/source/eri.c: In function 'ERI_Integral': liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' double dI4[4][3][2], ~~~~~~~~~~~~~~^~~~~~~~~~~~ liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' const double *dF1[3], /* (IN) Overlap matrix */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' const double *dF2[3], /* (IN) */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c: In function 'orbital_T': liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] const double *kmesh; ^~~~~ At top level: liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] static double orbital_r( ^~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int nq, type, jmax; ^~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int j, j1, j2, ir, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int i, j, ir, j1, j2, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] const int *j2m = g_itbl_j2m; ^~~ liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] const int *j2l = g_itbl_j2l; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] double k, z; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; ^~~ liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] double result, cg1, cg2; ^~~~~~ liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ At top level: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) ^~~~~~~~~~~~~~~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndalp + jmax); ~~~~~~~^~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndp + jmax0); ~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndglf + jmax0); ~~~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:604:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:770:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ liberi-091216/source/eri_interpolate.c: In function 'extrapolate': liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] double c; ^ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1035:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1220:18: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1185:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_gtbl.c: In function 'gtbl_nmax': liberi-091216/source/eri_gtbl.c:72:36: warning: unused variable 'j2' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_gtbl.c:72:24: warning: unused variable 'j1' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_Transform_Overlap': liberi-091216/source/eri_ll.c:1492:12: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &P[ndp]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_GL_Interpolate': liberi-091216/source/eri_ll.c:1594:16: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] glfmax = &glF[ndglf]; ^ liberi-091216/source/eri_ll.c:1595:14: warning: 'ndf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax = &F[ndf]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1721:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/eri_sbt.o liberi-091216/source/sbt/eri_sbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_fsbt.o liberi-091216/source/sbt/log/eri_fsbt.c liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_d': liberi-091216/source/eri_ll.c:1938:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Input': liberi-091216/source/sbt/log/eri_fsbt.c:255:17: warning: unused variable 'Mmesh' [-Wunused-variable] fftw_complex *Mmesh = ptr->M; ^~~~~ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] double rho, kap, t, p, c, s, e; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] int n, i, j; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] int n, ieven, iodd; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] int n, ieven, iodd; ^~~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] int n, ieven, iodd; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] int i; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] double fact, twop, twon; ^~~~ DosMain.c: In function 'Dos_Histgram': DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Dos_Gaussian': DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'DosDC_Gaussian': DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c: In function 'Dos_NEGF': DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] double eg,x,xa,factor,wval; ^~~~~~ DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,xa,factor,wval; ^ DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^~~~~~~~ DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie; ^~~~~~~ DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2; ^~~ DosMain.c: In function 'Dos_Tetrahedron': DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_Gaussian': DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c: In function 'SpectraDC_Gaussian': DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] double eg,x,rval,xa,tmp1; ^~~~ DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c: In function 'Spectra_Tetrahedron': DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_NEGF': DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~~ DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~ DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] double pi2,factor; ^~~~~~ DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2,factor; ^~~ DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,rval,xa; ^ DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c: In function 'input_file_eg': DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEps calculate Voronoi charges\n");fflush(stdout); ^~ Voronoi_Charge.c:52:80: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi charges\n");fflush(stdout); ^~~~~~ Voronoi_Charge.c:46:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ Voronoi_Charge.c:43:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ Voronoi_Charge.c:42:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ Voronoi_Charge.c:40:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Charge.c:37:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ Voronoi_Charge.c:26:25: warning: unused variable 'fw' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:26:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,fw; ^~ Voronoi_Charge.c:25:24: warning: unused variable 'Nh' [-Wunused-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~ Voronoi_Charge.c:25:7: warning: variable 'Cwan' set but not used [-Wunused-but-set-variable] int Cwan,GNc,GRc,Nog,Nh,MN,spin; ^~~~ Voronoi_Charge.c:24:30: warning: unused variable 'Gh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:24:25: warning: unused variable 'h_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~ Voronoi_Charge.c:24:19: warning: unused variable 'Mh_AN' [-Wunused-variable] int Mc_AN,Gc_AN,Mh_AN,h_AN,Gh_AN; ^~~~~ Voronoi_Charge.c:23:10: warning: variable 'time0' set but not used [-Wunused-but-set-variable] double time0; ^~~~~ In file included from Voronoi_Charge.c:16: Voronoi_Charge.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Charge.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Charge.c: In function 'Voronoi_Charge': Voronoi_Charge.c:221:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_VC,"%s%s.VC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Voronoi_Charge.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Voronoi_Orbital_Moment.c Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:59:3: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~ Voronoi_Orbital_Moment.c:59:95: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n calculate Voronoi orbital moment\n");fflush(stdout); ^~~~~~ Voronoi_Orbital_Moment.c:38:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ Voronoi_Orbital_Moment.c:37:8: warning: unused variable 'file_VOM' [-Wunused-variable] char file_VOM[YOUSO10]; ^~~~~~~~ Voronoi_Orbital_Moment.c:36:9: warning: unused variable 'fp_VOM' [-Wunused-variable] FILE *fp_VOM; ^~~~~~ Voronoi_Orbital_Moment.c:34:19: warning: variable 'MR_AN' set but not used [-Wunused-but-set-variable] int hR_AN,hL_AN,MR_AN,ML_AN,kl,m,GL_AN,GR_AN; ^~~~~ Voronoi_Orbital_Moment.c: In function 'Orbitals_on_Grid': Voronoi_Orbital_Moment.c:686:32: warning: variable 'Rmin' set but not used [-Wunused-but-set-variable] double siQ,coQ,siP,coP,Q,P,R,Rmin; ^~~~ Voronoi_Orbital_Moment.c:683:20: warning: unused variable 'i1' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^~ Voronoi_Orbital_Moment.c:683:7: warning: unused variable 'i' [-Wunused-variable] int i,L0,Mul0,M0,i1,L; ^ In file included from Voronoi_Orbital_Moment.c:18: Voronoi_Orbital_Moment.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Voronoi_Orbital_Moment.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Voronoi_Orbital_Moment.c: In function 'Voronoi_Orbital_Moment': Voronoi_Orbital_Moment.c:379:2: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ Set_ProExpn_VNA.c: In function 'Set_VNA2._omp_fn.4': Set_ProExpn_VNA.c:2866:14: warning: 'vsbi' may be used uninitialized in this function [-Wmaybe-uninitialized] tsb[n+1] = vsbi; ~~~~~~~~~^~~~~~ Set_ProExpn_VNA.c:2815:30: note: 'vsbi' was declared here double invx,vsb0,vsb1,vsb2,vsbi; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Fuzzy_Weight.c Fuzzy_Weight.c: In function 'Fuzzy_Weight': Fuzzy_Weight.c:28:9: warning: unused variable 'j' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c:28:7: warning: unused variable 'i' [-Wunused-variable] int i,j,p_AN,Gp_AN,Gs_AN,s_AN,Rnp,Rns; ^ Fuzzy_Weight.c: In function 'Smear': Fuzzy_Weight.c:98:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ Fuzzy_Weight.c:98:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ In file included from Fuzzy_Weight.c:17: Fuzzy_Weight.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Fuzzy_Weight.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dampingF.c dampingF.c: In function 'dampingF': dampingF.c:23:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:23:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ dampingF.c:22:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ dampingF.c:22:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from dampingF.c:16: dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from dampingF.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from dampingF.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c deri_dampingF.c deri_dampingF.c: In function 'deri_dampingF': deri_dampingF.c:26:22: warning: variable 'r5' set but not used [-Wunused-but-set-variable] double r0,r2,r3,r4,r5,f; ^~ deri_dampingF.c:24:16: warning: variable 'c2' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:13: warning: variable 'c1' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:24:10: warning: variable 'c0' set but not used [-Wunused-but-set-variable] double c0,c1,c2,c3,c4,c5; ^~ deri_dampingF.c:23:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ deri_dampingF.c:23:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from deri_dampingF.c:17: deri_dampingF.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from deri_dampingF.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from deri_dampingF.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Spherical_Bessel.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout.c Spherical_Bessel.c: In function 'Spherical_Bessel': Spherical_Bessel.c:27:40: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:20: warning: unused variable 'j1p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:27:16: warning: unused variable 'j0p' [-Wunused-variable] double j0,j1,j0p,j1p,sf,tmp,si,co,ix,ix2; ^~~ Spherical_Bessel.c:24:16: warning: unused variable 'p' [-Wunused-variable] int m,n,nmax,p; ^ In file included from Spherical_Bessel.c:16: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Spherical_Bessel.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:26:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout.c:21:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout.c:21:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout.c:21:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout.c:21:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ In file included from iterout.c:16: iterout.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout.c: In function 'iterout': iterout.c:170:23: warning: '__builtin___sprintf_chk' may write a terminating nul past the end of the destination [-Wformat-overflow=] sprintf(fileXYZ,"%s2",fileSDRC); ^ In file included from /usr/include/stdio.h:873, from iterout.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 501 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c iterout_md.c iterout_md.c: In function 'iterout_md': iterout_md.c:21:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ iterout_md.c:19:43: warning: unused variable 'zido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:38: warning: unused variable 'yido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:33: warning: unused variable 'xido' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~ iterout_md.c:19:30: warning: unused variable 'dz' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:27: warning: unused variable 'dy' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:24: warning: unused variable 'dx' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:21: warning: unused variable 'aa' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:19:13: warning: unused variable 'itermax' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~~~~~~ iterout_md.c:19:10: warning: unused variable 'dt' [-Wunused-variable] double dt,itermax,aa,dx,dy,dz,xido,yido,zido; ^~ iterout_md.c:18:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:9: warning: unused variable 'j' [-Wunused-variable] int i,j,k; ^ iterout_md.c:18:7: warning: unused variable 'i' [-Wunused-variable] int i,j,k; ^ In file included from iterout_md.c:14: iterout_md.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from iterout_md.c:14: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from iterout_md.c:14: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ iterout_md.c: In function 'iterout_md': iterout_md.c:73:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.EvsLC",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 7 and 1005 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ iterout_md.c:99:26: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileEvsLC,"%s%s.DF",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from iterout_md.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 4 and 1002 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Allocate_Arrays.c Allocate_Arrays.c: In function 'Allocate_Arrays': Allocate_Arrays.c:8:32: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ Allocate_Arrays.c:8:24: warning: unused variable 'wan' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~~ Allocate_Arrays.c:8:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,L,ct_AN,wan,p,l,al,so,spin; ^~ In file included from Allocate_Arrays.c:4: Allocate_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Free_Arrays.c In file included from Allocate_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Allocate_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Free_Arrays.c: In function 'array0': Free_Arrays.c:28:20: warning: unused variable 'NUM' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~ Free_Arrays.c:28:14: warning: unused variable 'vsize' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~~ Free_Arrays.c:28:12: warning: unused variable 'p' [-Wunused-variable] int Anum,p,vsize,NUM; ^ Free_Arrays.c:28:7: warning: unused variable 'Anum' [-Wunused-variable] int Anum,p,vsize,NUM; ^~~~ Free_Arrays.c:27:39: warning: variable 'NO1' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~ Free_Arrays.c:27:33: warning: variable 'Mh_AN' set but not used [-Wunused-but-set-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:27:27: warning: unused variable 'MAnum' [-Wunused-variable] int num,n2,wanA,wanB,Gi,MAnum,Mh_AN,NO1; ^~~~~ Free_Arrays.c:26:35: warning: unused variable 'nc' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:32: warning: unused variable 'ns' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~ Free_Arrays.c:26:28: warning: unused variable 'spe' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~ Free_Arrays.c:26:18: warning: unused variable 'Qwan' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:26:12: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~~ Free_Arrays.c:26:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Gq_AN,Qwan,Lmax,spe,ns,nc,spin,fan; ^~~~ Free_Arrays.c:24:37: warning: unused variable 'al' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ Free_Arrays.c:24:33: warning: variable 'wan' set but not used [-Wunused-but-set-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~~ Free_Arrays.c:24:13: warning: unused variable 'ii' [-Wunused-variable] int i,j,k,ii,l,L,n,ct_AN,h_AN,wan,al,tno,Cwan,Nc; ^~ In file included from Free_Arrays.c:4: Free_Arrays.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Free_Arrays.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Free_Arrays.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Init_List_YOUSO.c In file included from Init_List_YOUSO.c:3: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Init_List_YOUSO.c:3: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c outputfile1.c outputfile1.c: In function 'outputfile1': outputfile1.c:14:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from outputfile1.c:5: outputfile1.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from outputfile1.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from outputfile1.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c malloc_multidimarray.c In file included from malloc_multidimarray.c:5: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from malloc_multidimarray.c:5: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory.c In file included from PrintMemory.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c PrintMemory_Fix.c In file included from PrintMemory_Fix.c:16: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from PrintMemory_Fix.c:16: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c dtime.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData.c OutData.c: In function 'OutData': OutData.c:66:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:65:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData.c:64:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:63:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:63:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:62:8: warning: unused variable 'fname2' [-Wunused-variable] char fname2[300]; ^~~~~~ OutData.c:61:8: warning: unused variable 'fname1' [-Wunused-variable] char fname1[300]; ^~~~~~ OutData.c:59:11: warning: unused variable 'fd' [-Wunused-variable] int i,c,fd; ^~ OutData.c:59:9: warning: unused variable 'c' [-Wunused-variable] int i,c,fd; ^ OutData.c: In function 'out_density': OutData.c:216:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:204:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:204:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:202:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:202:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:200:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:200:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:200:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c: In function 'out_Vhart': OutData.c:449:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:445:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:445:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:445:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:445:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vna': OutData.c:482:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:478:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:478:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:478:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:478:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Vxc': OutData.c:512:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:512:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:512:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_Veff': OutData.c:679:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:679:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:679:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'out_grid': OutData.c:846:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_atomxyz': OutData.c:898:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:894:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:894:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:894:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_atomxsf': OutData.c:943:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:939:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^ OutData.c:939:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~ OutData.c:939:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~ OutData.c:939:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,fd; ^~~~~ OutData.c: In function 'out_coordinates_bulk': OutData.c:996:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c: In function 'out_Cluster_MO': OutData.c:1061:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1055:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~ OutData.c:1055:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so,fd; ^~~ OutData.c: In function 'out_Cluster_NBO': OutData.c:1248:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1246:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1234:35: warning: unused variable 'so' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:32: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:29: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:26: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~ OutData.c:1234:20: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,GNs,spe,i,i1,i2,i3,so,j,k; ^~~ OutData.c:1233:36: warning: unused variable 'num' [-Wunused-variable] int Mc_AN,Gc_AN,Cwan,NO0,spin,Nc,num,tnum; ^~~ OutData.c: In function 'out_Cluster_NC_MO': OutData.c:1656:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1654:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData.c:1649:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~ OutData.c:1649:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,fd; ^~~ OutData.c: In function 'out_Bulk_MO': OutData.c:1876:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:1867:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData.c:1867:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData.c:1867:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData.c:1866:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData.c:1866:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1866:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData.c:1865:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData.c:1865:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c:1865:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData.c:1865:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2203:14: warning: unused variable 'fp2' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2203:9: warning: unused variable 'fp1' [-Wunused-variable] FILE *fp1,*fp2; ^~~ OutData.c:2202:35: warning: unused variable 'operate2' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2202:21: warning: unused variable 'operate1' [-Wunused-variable] char operate[300],operate1[300],operate2[300]; ^~~~~~~~ OutData.c:2201:40: warning: unused variable 'c' [-Wunused-variable] int fd,myid,numprocs,ID,BN_AB,n3,cmd,c; ^ OutData.c: In function 'Print_VectorData': OutData.c:2331:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData.c:2330:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData.c:2322:22: warning: unused variable 'c' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^ OutData.c:2322:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c:2322:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,c,GridNum,fd; ^~ OutData.c: In function 'out_Partial_Charge_Density': OutData.c:3128:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData.c:3122:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3122:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData.c:3121:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData.c:3121:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData.c:3121:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData.c:3120:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData.c:3120:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3120:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData.c:3118:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData.c:3118:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData.c:3118:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData.c:3118:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData.c: In function 'Set_Partial_Density_Grid': OutData.c:3246:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData.c:3230:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3230:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData.c:3229:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData.c:3229:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3229:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData.c:3228:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData.c:3228:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData.c:3228:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3228:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData.c:3227:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData.c:3227:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3227:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData.c:3223:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData.c:3223:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData.c:3223:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData.c:3222:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData.c:3219:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData.c:3218:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData.c:3217:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData.c:3217:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData.c:3217:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData.c:3216:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData.c:3216:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData.c:3215:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3215:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData.c:3214:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData.c:3213:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData.c:3213:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData.c:3213:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData.c:3213:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData.c:3213:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData.c:23: OutData.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:173:9: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:185:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2262:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2268:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'Print_VectorData': OutData.c:2433:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c:2439:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ At top level: OutData.c:937:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData.c:23: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData.c:23: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'Print_CubeData': OutData.c:2260:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 9 or more bytes (assuming 2005) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2265:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2265:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 10 or more bytes (assuming 2015) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2309:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2309:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 2 or more bytes (assuming 1009) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_density': OutData.c:232:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file11,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:254:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:283:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:298:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:313:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file4,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:333:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file10,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2431:26: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s0 > %s%s%s", ^~ filepath,filename,fext,filepath,filename,fext); ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 3003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2436:28: warning: '%s' directive writing up to 499 bytes into a region of size 296 [-Wformat-overflow=] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~ filepath,filename,fext,ID, ~~~~~~~~ OutData.c:2436:23: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s%s%i >> %s%s%s", ^~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 3013 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2444:24: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~ ~~~~~~~~ OutData.c:2444:23: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s%s%i",filepath,filename,fext,ID); ^~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1508 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:350:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:394:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c: In function 'out_OrbOpt': OutData.c:2489:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2833:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c OutData_Binary.c OutData.c: In function 'out_Cluster_NBO': OutData.c:1441:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NHO%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~ OutData.c:1441:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 13 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1519:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-b%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1519:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1592:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.NBO-a%i_%i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~ OutData.c:1592:27: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 15 and 1031 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1236:24: warning: 'MO_Grid_tmp2' may be used uninitialized in this function [-Wmaybe-uninitialized] double *MO_Grid_tmp,*MO_Grid_tmp2; ^~~~~~~~~~~~ OutData.c:1532:15: warning: 'SCell_Atom' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1243:41: warning: 'GridList_L2SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~~~ OutData.c:1243:7: warning: 'TNumGrid_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] int TNumGrid_SCell,SCell_Grid_Origin,*GridList_L2SCell,*SCell_Atom; ^~~~~~~~~~~~~~ OutData.c:1532:15: warning: 'TNumAtom_SCell' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeTitle2(fp,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCell_Origin,TNumAtom_SCell,SCell_Atom); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_C' may be used uninitialized in this function [-Wmaybe-uninitialized] Print_CubeData_MO2(fp,MO_Grid,NULL,NULL,SCell_GridN_A,SCell_GridN_B,SCell_GridN_C); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1456:15: warning: 'SCell_GridN_B' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData.c:1456:15: warning: 'SCell_GridN_A' may be used uninitialized in this function [-Wmaybe-uninitialized] OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:59:8: warning: unused variable 'buf2' [-Wunused-variable] char buf2[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:58:8: warning: unused variable 'buf1' [-Wunused-variable] char buf1[fp_bsize]; /* setvbuf */ ^~~~ OutData_Binary.c:57:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:202:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:201:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:190:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:190:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:188:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:188:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:186:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:186:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:186:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c: In function 'out_Vhart': OutData_Binary.c:462:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:461:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:457:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^ OutData_Binary.c:457:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:457:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:457:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_Vna': OutData_Binary.c:501:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID,digit; ^~ OutData_Binary.c:500:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:496:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:496:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:496:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:496:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Vxc': OutData_Binary.c:544:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:536:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:536:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:536:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_Veff': OutData_Binary.c:723:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:714:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~ OutData_Binary.c:714:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~ OutData_Binary.c:714:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k,digit; ^~~~~ OutData_Binary.c: In function 'out_grid': OutData_Binary.c:894:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:891:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:889:7: warning: unused variable 'N' [-Wunused-variable] int N,n1,n2,n3,i; ^ OutData_Binary.c: In function 'out_atomxyz': OutData_Binary.c:964:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:962:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:960:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:960:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:960:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_atomxsf': OutData_Binary.c:1008:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1006:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1004:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:1004:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:1004:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:1004:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'out_coordinates_bulk': OutData_Binary.c:1060:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1058:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1125:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1123:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1119:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~ OutData_Binary.c:1119:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3,so; ^~~ OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1304:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1302:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1298:28: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:25: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:22: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~ OutData_Binary.c:1298:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,i1,i2,i3; ^~~ OutData_Binary.c: In function 'out_Bulk_MO': OutData_Binary.c:1511:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:1509:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:1502:30: warning: unused variable 'i3' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:27: warning: unused variable 'i2' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:24: warning: unused variable 'i1' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~ OutData_Binary.c:1502:22: warning: unused variable 'j' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^ OutData_Binary.c:1502:16: warning: unused variable 'spe' [-Wunused-variable] int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~ OutData_Binary.c:1501:28: warning: unused variable 'Nh' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~ OutData_Binary.c:1501:24: warning: unused variable 'RnG' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:20: warning: unused variable 'Nog' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1501:7: warning: unused variable 'NO1' [-Wunused-variable] int NO1,l1,l2,l3,Nog,RnG,Nh,Rn; ^~~ OutData_Binary.c:1500:34: warning: unused variable 'Hwan' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:30: warning: unused variable 'Rnh' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~ OutData_Binary.c:1500:24: warning: unused variable 'Gh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c:1500:19: warning: unused variable 'h_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~ OutData_Binary.c:1500:13: warning: unused variable 'Mh_AN' [-Wunused-variable] int kloop,Mh_AN,h_AN,Gh_AN,Rnh,Hwan; ^~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1860:3: warning: implicit declaration of function 'fsync' [-Wimplicit-function-declaration] fsync(fd); ^~~~~ OutData_Binary.c:1809:33: warning: unused variable 'cmd' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~~ OutData_Binary.c:1809:30: warning: unused variable 'n3' [-Wunused-variable] int myid,numprocs,ID,BN_AB,n3,cmd,digit,fd,c; ^~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:1936:15: warning: unused variable 'request' [-Wunused-variable] MPI_Request request; ^~~~~~~ OutData_Binary.c:1935:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ OutData_Binary.c:1923:19: warning: unused variable 'i3' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:16: warning: unused variable 'i2' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c:1923:13: warning: unused variable 'i1' [-Wunused-variable] int i,j,k,i1,i2,i3,n,c,GridNum; ^~ OutData_Binary.c: In function 'out_Partial_Charge_Density': OutData_Binary.c:2692:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ OutData_Binary.c:2691:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ OutData_Binary.c:2685:35: warning: unused variable 'zmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:30: warning: unused variable 'ymax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:25: warning: unused variable 'xmax' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:20: warning: unused variable 'zmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:15: warning: unused variable 'ymin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2685:10: warning: unused variable 'xmin' [-Wunused-variable] double xmin,ymin,zmin,xmax,ymax,zmax; ^~~~ OutData_Binary.c:2684:25: warning: unused variable 'oden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:20: warning: unused variable 'sden' [-Wunused-variable] double phi,theta,sden,oden; ^~~~ OutData_Binary.c:2684:14: warning: unused variable 'theta' [-Wunused-variable] double phi,theta,sden,oden; ^~~~~ OutData_Binary.c:2684:10: warning: unused variable 'phi' [-Wunused-variable] double phi,theta,sden,oden; ^~~ OutData_Binary.c:2683:22: warning: unused variable 'vz' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:19: warning: unused variable 'vy' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:16: warning: unused variable 'vx' [-Wunused-variable] double x,y,z,vx,vy,vz; ^~ OutData_Binary.c:2683:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2683:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,vx,vy,vz; ^ OutData_Binary.c:2681:33: warning: unused variable 'k' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:31: warning: unused variable 'j' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:29: warning: unused variable 'i' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^ OutData_Binary.c:2681:26: warning: unused variable 'GN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:23: warning: unused variable 'i3' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:20: warning: unused variable 'i2' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:17: warning: unused variable 'i1' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~ OutData_Binary.c:2681:13: warning: unused variable 'spe' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~ OutData_Binary.c:2681:7: warning: unused variable 'ct_AN' [-Wunused-variable] int ct_AN,spe,i1,i2,i3,GN,i,j,k; ^~~~~ OutData_Binary.c: In function 'Set_Partial_Density_Grid': OutData_Binary.c:2823:20: warning: variable 'Nprocs' set but not used [-Wunused-but-set-variable] int OMPID,Nthrds,Nprocs; ^~~~~~ OutData_Binary.c:2807:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2807:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ OutData_Binary.c:2806:16: warning: unused variable 'Cxyz' [-Wunused-variable] double x,y,z,Cxyz[4]; ^~~~ OutData_Binary.c:2806:14: warning: unused variable 'z' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:12: warning: unused variable 'y' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2806:10: warning: unused variable 'x' [-Wunused-variable] double x,y,z,Cxyz[4]; ^ OutData_Binary.c:2805:34: warning: unused variable 'theta' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~~ OutData_Binary.c:2805:30: warning: unused variable 'phi' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~ OutData_Binary.c:2805:25: warning: unused variable 'Im12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:20: warning: unused variable 'Re12' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:15: warning: unused variable 'Re22' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2805:10: warning: unused variable 'Re11' [-Wunused-variable] double Re11,Re22,Re12,Im12,phi,theta; ^~~~ OutData_Binary.c:2804:31: warning: unused variable 'cot' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:27: warning: unused variable 'sit' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:23: warning: unused variable 'sip' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:19: warning: unused variable 'cop' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~~ OutData_Binary.c:2804:16: warning: unused variable 'd3' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:13: warning: unused variable 'd2' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2804:10: warning: unused variable 'd1' [-Wunused-variable] double d1,d2,d3,cop,sip,sit,cot; ^~ OutData_Binary.c:2800:32: warning: unused variable 'tot_den' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~~~~ OutData_Binary.c:2800:28: warning: unused variable 'sk3' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:24: warning: unused variable 'sk2' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:20: warning: unused variable 'sk1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~ OutData_Binary.c:2800:15: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0,tmp1,sk1,sk2,sk3,tot_den,sum; ^~~~ OutData_Binary.c:2799:26: warning: unused variable 'GNc' [-Wunused-variable] unsigned long long int GNc,GN; ^~~ OutData_Binary.c:2796:18: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int h_AN,Gh_AN,Rnh,spin,Nc,GRc,Nh,Nog; ^~~ OutData_Binary.c:2795:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ OutData_Binary.c:2794:23: warning: unused variable 'top_num' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~ OutData_Binary.c:2794:16: warning: unused variable 'My_Max' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~ OutData_Binary.c:2794:7: warning: unused variable 'Max_Size' [-Wunused-variable] int Max_Size,My_Max,top_num; ^~~~~~~~ OutData_Binary.c:2793:36: warning: unused variable 'n' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:34: warning: unused variable 'k' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:23: warning: unused variable 'N' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^ OutData_Binary.c:2793:20: warning: unused variable 'Rn' [-Wunused-variable] int Cwan,NO0,NO1,Rn,N,Hwan,i,j,k,n; ^~ OutData_Binary.c:2792:22: warning: unused variable 'k3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:19: warning: unused variable 'k2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:16: warning: unused variable 'k1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2792:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,k1,k2,k3,N3[4]; ^~ OutData_Binary.c:2791:25: warning: unused variable 'MN' [-Wunused-variable] int Gc_AN,Mc_AN,Mh_AN,MN; ^~ OutData_Binary.c:2790:29: warning: unused variable 'size2' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:23: warning: unused variable 'size1' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~~ OutData_Binary.c:2790:21: warning: unused variable 'p' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^ OutData_Binary.c:2790:18: warning: unused variable 'M0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:13: warning: unused variable 'Mul0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~~~ OutData_Binary.c:2790:10: warning: unused variable 'L0' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ OutData_Binary.c:2790:7: warning: unused variable 'al' [-Wunused-variable] int al,L0,Mul0,M0,p,size1,size2; ^~ In file included from OutData_Binary.c:20: OutData_Binary.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:130:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:133:4: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:137:2: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1875:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:1912:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c: In function 'Print_VectorData': OutData_Binary.c:2061:7: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData_Binary.c:2097:5: warning: ignoring return value of 'system', declared with attribute warn_unused_result [-Wunused-result] system(operate); ^~~~~~~~~~~~~~~ OutData.c: In function 'out_Cluster_MO': OutData.c:1126:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1126:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1124:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1124:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1194:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData.c:1194:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1032 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ At top level: OutData_Binary.c:2637:13: warning: 'Print_CubeData_MO' defined but not used [-Wunused-function] static void Print_CubeData_MO(FILE *fp, double *data, double *data1,char *op) ^~~~~~~~~~~~~~~~~ OutData_Binary.c:1002:13: warning: 'out_atomxsf' defined but not used [-Wunused-function] static void out_atomxsf() ^~~~~~~~~~~ In file included from OutData_Binary.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from OutData_Binary.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ OutData.c: In function 'OutData': OutData.c:803:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:819:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:461:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:494:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:636:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:652:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1965:18: note: directive argument in the range [0, 2] OutData.c:1965:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1983:18: note: directive argument in the range [0, 2] OutData.c:1983:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2070:20: note: directive argument in the range [0, 2] OutData.c:2070:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData.c:2089:18: note: directive argument in the range [0, 2] OutData.c:2089:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 18 and 1034 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1722:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1722:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1740:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1740:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1804:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1804:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:1822:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData.c:1822:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 16 and 1023 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3149:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file1,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3178:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file2,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:3193:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s%i",filepath,filename,file3,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 2 and 1509 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:171:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:171:27: note: directive argument in the range [1, 2147483647] sprintf(operate,"cat %s%s.Dos.vec%i >> tmp1",filepath,filename,i); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1029 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:169:32: warning: '%s' directive writing up to 499 bytes into a region of size 496 [-Wformat-overflow=] sprintf(operate,"cat %s%s.Dos.vec%i > tmp1",filepath,filename,i); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1020 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:175:28: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData.c:175:25: note: directive argument in the range [0, 2147483647] sprintf(operate,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:184:32: warning: '%s' directive writing up to 499 bytes into a region of size 492 [-Wformat-overflow=] sprintf(operate,"mv tmp1 %s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1015 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData.c:680:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:513:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData.c:1912:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData.c:1867:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ OutData_Binary.c: In function 'Print_CubeData': OutData_Binary.c:1883:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1894:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 1 or more bytes (assuming 999) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1898:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:1898:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 2147484647) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1911:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 6 or more bytes (assuming 1004) into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_OrbOpt': OutData_Binary.c:2137:21: warning: '/PAO/' directive writing 5 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(DirPAO,"%s/PAO/",DFT_DATA_PATH); ^~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 505 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2478:30: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname2,"%s%s_%i%s",filepath,SpeName[wan],Gc_AN,ExtPAO); ^~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output 3 or more bytes (assuming 1001) into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c init_alloc_first.c In file included from init_alloc_first.c:15: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from init_alloc_first.c:15: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from init_alloc_first.c:15: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c File_CntCoes.c OutData_Binary.c: In function 'out_Cluster_NC_MO': OutData_Binary.c:1362:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1362:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.homo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1380:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1439:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:19: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~ filepath,filename,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2] sprintf(file1,"%s%s.lumo%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1458:16: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1027 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:50:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:112:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ In file included from File_CntCoes.c:18: File_CntCoes.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:74:6: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(tmp0,sizeof(double),List_YOUSO[7]*List_YOUSO[24],fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from File_CntCoes.c:18: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from File_CntCoes.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ File_CntCoes.c: In function 'Output_CntCoes': File_CntCoes.c:125:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ File_CntCoes.c: In function 'Input_CntCoes': File_CntCoes.c:66:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileCC,"%s%s.ccs%i",filepath,filename,Gc_AN); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from File_CntCoes.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1014 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'out_Cluster_MO': OutData_Binary.c:1190:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_i%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1190:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1188:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~ ~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_r%s",filepath,filename,spin,orbit,CUBE_EXTENSION); ^~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1259:22: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 20 and 1036 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c SCF2File.c SCF2File.c: In function 'SCF2File': SCF2File.c:42:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:40:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ SCF2File.c:38:8: warning: unused variable 'operate' [-Wunused-variable] char operate[300]; ^~~~~~~ SCF2File.c: In function 'Output': SCF2File.c:297:8: warning: unused variable 'buf' [-Wunused-variable] char buf[fp_bsize]; /* setvbuf */ ^~~ SCF2File.c:291:24: warning: unused variable 'Rnq' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~ SCF2File.c:291:18: warning: unused variable 'Gq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:12: warning: unused variable 'Mq_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~~ SCF2File.c:291:7: warning: unused variable 'q_AN' [-Wunused-variable] int q_AN,Mq_AN,Gq_AN,Rnq; ^~~~ SCF2File.c:290:32: warning: unused variable 'Qwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ OutData_Binary.c: In function 'out_density': OutData_Binary.c:219:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file11,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:245:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:278:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:297:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:316:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file4,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:340:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file10,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2069:25: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2080:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate1,"%s%s%s",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2084:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~ ~~~~~~~~ OutData_Binary.c:2084:19: note: directive argument in the range [0, 2147483647] sprintf(operate2,"%s%s%s_%0*i",filepath,filename,fext,digit,ID); ^~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2096:25: warning: '%s' directive writing up to 499 bytes into a region of size 297 [-Wformat-overflow=] sprintf(operate,"rm %s%s%s_*",filepath,filename,fext); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 6 and 1503 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:362:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file9); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:406:24: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s",filepath,filename,file12); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 1 and 1498 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:290:28: warning: unused variable 'NO1' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:24: warning: unused variable 'NO0' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:19: warning: unused variable 'Hwan' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~ SCF2File.c:290:15: warning: unused variable 'Rnh' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~ SCF2File.c:290:9: warning: unused variable 'Mh_AN' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^~~~~ SCF2File.c:290:7: warning: unused variable 'k' [-Wunused-variable] int k,Mh_AN,Rnh,Hwan,NO0,NO1,Qwan; ^ SCF2File.c:288:34: warning: unused variable 'can' [-Wunused-variable] int Gc_AN,Mc_AN,ct_AN,h_AN,i,j,can,Gh_AN; ^~~ SCF2File.c: In function 'Calc_OLPpo': SCF2File.c:884:29: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~ SCF2File.c:884:21: warning: unused variable 'tag' [-Wunused-variable] int numprocs,myid,tag=999,ID; ^~~ SCF2File.c:883:18: warning: unused variable 'TEtime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:883:10: warning: unused variable 'TStime3' [-Wunused-variable] double TStime3,TEtime3; ^~~~~~~ SCF2File.c:882:18: warning: unused variable 'TEtime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:882:10: warning: unused variable 'TStime2' [-Wunused-variable] double TStime2,TEtime2; ^~~~~~~ SCF2File.c:881:18: warning: unused variable 'TEtime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:881:10: warning: unused variable 'TStime1' [-Wunused-variable] double TStime1,TEtime1; ^~~~~~~ SCF2File.c:880:18: warning: unused variable 'TEtime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:880:10: warning: unused variable 'TStime0' [-Wunused-variable] double TStime0,TEtime0; ^~~~~~~ SCF2File.c:879:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:879:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ SCF2File.c:867:19: warning: unused variable 'S_coordinate' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~~~~~~~~~~~ SCF2File.c:867:16: warning: unused variable 'zo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:13: warning: unused variable 'yo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:867:10: warning: unused variable 'xo' [-Wunused-variable] double xo,yo,zo,S_coordinate[3]; ^~ SCF2File.c:866:37: warning: unused variable 'tmp1' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:32: warning: unused variable 'tmp0' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~ SCF2File.c:866:28: warning: unused variable 'sum' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:24: warning: unused variable 'phi' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~ SCF2File.c:866:18: warning: unused variable 'theta' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~~~~ SCF2File.c:866:16: warning: unused variable 'r' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^ SCF2File.c:866:13: warning: unused variable 'dv' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:866:10: warning: unused variable 'bc' [-Wunused-variable] double bc,dv,r,theta,phi,sum,tmp0,tmp1; ^~ SCF2File.c:865:22: warning: unused variable 'dz' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:19: warning: unused variable 'dy' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:865:16: warning: unused variable 'dx' [-Wunused-variable] double x,y,z,dx,dy,dz,tmpx,tmpy,tmpz; ^~ SCF2File.c:864:28: warning: unused variable 'XC_P_switch' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~~~~~~~~~~ SCF2File.c:864:25: warning: unused variable 'MN' [-Wunused-variable] int Nc,GNc,GRc,Nog,Nh,MN,XC_P_switch; ^~ SCF2File.c:863:35: warning: unused variable 'M1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:30: warning: unused variable 'Mul1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:27: warning: unused variable 'L1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:24: warning: unused variable 'M0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:19: warning: unused variable 'Mul0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~~~ SCF2File.c:863:16: warning: unused variable 'L0' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:13: warning: unused variable 'n3' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:10: warning: unused variable 'n2' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:863:7: warning: unused variable 'n1' [-Wunused-variable] int n1,n2,n3,L0,Mul0,M0,L1,Mul1,M1; ^~ SCF2File.c:862:22: warning: unused variable 'NumC' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:20: warning: unused variable 'N' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^ SCF2File.c:862:15: warning: unused variable 'spin' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~~ SCF2File.c:862:11: warning: unused variable 'Rnk' [-Wunused-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:862:7: warning: variable 'Rnh' set but not used [-Wunused-but-set-variable] int Rnh,Rnk,spin,N,NumC[4]; ^~~ SCF2File.c:861:29: warning: unused variable 'spinmax' [-Wunused-variable] int i,j,Cwan,Hwan,NO0,NO1,spinmax; ^~~~~~~ SCF2File.c:859:10: warning: unused variable 'time0' [-Wunused-variable] double time0; ^~~~~ In file included from SCF2File.c:18: SCF2File.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from SCF2File.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from SCF2File.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ SCF2File.c: In function 'SCF2File': SCF2File.c:152:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s.scfout",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from SCF2File.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c: In function 'OutData_Binary': OutData_Binary.c:840:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:860:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:475:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:514:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:663:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:683:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1592:18: note: directive argument in the range [0, 2] OutData_Binary.c:1592:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.homo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1611:18: note: directive argument in the range [0, 2] OutData_Binary.c:1611:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:23: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_r%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1693:20: note: directive argument in the range [0, 2] OutData_Binary.c:1693:20: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:21: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~ filepath,filename,kloop,spin,orbit,CUBE_EXTENSION); ~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] sprintf(file1,"%s%s.lumo%i_%i_%i_i%s", ^~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:1713:18: note: directive argument in the range [0, 2] OutData_Binary.c:1713:18: note: directive argument in the range [0, 2147483647] In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 22 and 1038 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2714:20: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file1,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2747:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file2,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:2766:22: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fname,"%s%s%s_%0*i",filepath,filename,file3,digit,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 2147485146 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:145:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:155:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname1,"%s%s.Dos.vec",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1007 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:158:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:158:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ OutData_Binary.c:169:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~ ~~~~~~~~ OutData_Binary.c:169:19: note: directive argument in the range [0, 2147483647] sprintf(fname2,"%s%s.Dos.vec%i",filepath,filename,i); ^~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from OutData_Binary.c:15: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 10 and 1017 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:836:16: warning: 'count' may be used uninitialized in this function [-Wmaybe-uninitialized] i_vec[0] = count; ~~~~~~~~~^~~~~~~ SCF2File.c:289:39: note: 'count' was declared here int num,wan1,wan2,TNO1,TNO2,spin,Rn,count; ^~~~~ SCF2File.c:799:5: warning: 'fp' may be used uninitialized in this function [-Wmaybe-uninitialized] fwrite(d_vec,sizeof(double),10,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ SCF2File.c:39:9: note: 'fp' was declared here FILE *fp; ^~ OutData_Binary.c:715:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:537:28: warning: 'max_spin' may be used uninitialized in this function [-Wmaybe-uninitialized] int LN,BN,CN,Ng1,Ng2,Ng3,max_spin; ^~~~~~~~ OutData_Binary.c:1545:5: warning: 'spinmax' may be used uninitialized in this function [-Wmaybe-uninitialized] for (spin=0; spin<=spinmax; spin++){ ^~~ OutData_Binary.c:1502:33: note: 'spinmax' was declared here int orbit,GN,spe,i,j,i1,i2,i3,spinmax; ^~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c mimic_sse.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Make_Comm_Worlds.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Set_Allocate_Atom2CPU.c Make_Comm_Worlds.c: In function 'Make_Comm_Worlds': Make_Comm_Worlds.c:34:17: warning: unused variable 'myid1' [-Wunused-variable] int numprocs1,myid1; ^~~~~ Make_Comm_Worlds.c:34:7: warning: variable 'numprocs1' set but not used [-Wunused-but-set-variable] int numprocs1,myid1; ^~~~~~~~~ Set_Allocate_Atom2CPU.c:46: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 Set_Allocate_Atom2CPU.c: In function 'Allocation_Atoms_3D': Set_Allocate_Atom2CPU.c:53:27: warning: unused variable 'n0' [-Wunused-variable] int m,i,j,k,k0,Na,np,ID,n0; ^~ Set_Allocate_Atom2CPU.c: At top level: Set_Allocate_Atom2CPU.c:531: warning: ignoring #pragma optimization_level [-Wunknown-pragmas] #pragma optimization_level 1 In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c:20:13: warning: 'Output_Atom2CPU' declared 'static' but never defined [-Wunused-function] static void Output_Atom2CPU(); ^~~~~~~~~~~~~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Set_Allocate_Atom2CPU.c:17: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c Cutoff.c Cutoff.c: In function 'factorize': Cutoff.c:95:7: warning: unused variable 'a' [-Wunused-variable] int a,b; ^ In file included from Cutoff.c:4: Cutoff.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from Cutoff.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from Cutoff.c:4: openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ Set_Allocate_Atom2CPU.c: In function 'Set_Allocate_Atom2CPU': Set_Allocate_Atom2CPU.c:269:17: warning: 'k0' may be used uninitialized in this function [-Wmaybe-uninitialized] if ( (((k0+1)\n");fflush(stdout); ^~ TRAN_RestartFile.c:141:52: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_RestartFile.c:136:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c:133:13: warning: unused variable 'size' [-Wunused-variable] int size1,size; ^~~~ TRAN_RestartFile.c:130:18: warning: unused variable 'i2_vec' [-Wunused-variable] int i_vec[100],i2_vec[2]; ^~~~~~ TRAN_RestartFile.c: In function 'TRAN_RestartFile': TRAN_RestartFile.c:525:21: warning: unused variable 'ID' [-Wunused-variable] int numprocs,myid,ID; ^~ TRAN_RestartFile.c: In function 'TRAN_Input_HKS': TRAN_RestartFile.c:156:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),2,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:160:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(i_vec,sizeof(int),12,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:198:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(d_vec,sizeof(double),19+3+3*atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:243:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(WhatSpecies_t, sizeof(int), atomnum_t+1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:246:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_CNO_t, sizeof(int), SpeciesNum_t, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:249:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(Spe_Total_NO_t,sizeof(int),SpeciesNum_t,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:252:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(FNAN_t,sizeof(int),atomnum_t+1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:258:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(natn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:264:5: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ncn_t[i],sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:284:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(ia_vec,sizeof(int),size1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:331:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(OLP_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:397:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(H_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:437:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(iHNL_t[k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:479:13: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(DM_t[m][k][Mc_AN][h_AN][i],sizeof(double),tno1,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:488:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dDen_Grid_t, sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_RestartFile.c:493:3: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(dVHart_Grid_t,sizeof(double), N,fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreen.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std.c TRAN_Input_std.c: In function 'TRAN_Input_std': TRAN_Input_std.c:43:8: warning: unused variable 'buf' [-Wunused-variable] char buf[MAXBUF]; ^~~ TRAN_Input_std.c:38:9: warning: unused variable 'fp' [-Wunused-variable] FILE *fp; ^~ Generate_Wannier.c: In function 'Output_WF_Spread': Generate_Wannier.c:7940:18: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.wfinfo",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 8 and 1006 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap.c TRAN_Set_CentOverlap.c: In function 'TRAN_Set_CentOverlap': TRAN_Set_CentOverlap.c:115:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap.c:115:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap.c:110:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:184:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:234:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap.c:287:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ Generate_Wannier.c: In function 'Wannier_Interpolation': Generate_Wannier.c:9051:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.HWR",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 5 and 1003 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Generate_Wannier.c:9170:20: warning: '%s' directive writing up to 499 bytes into a region of size 300 [-Wformat-overflow=] sprintf(fname,"%s%s.Wannier_Band",filepath,filename); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from Generate_Wannier.c:13: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 14 and 1012 bytes into a destination of size 300 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_CentGreenLesser.c TRAN_Calc_CentGreenLesser.c: In function 'TRAN_Calc_CentGreenLesser': TRAN_Calc_CentGreenLesser.c:57:7: warning: unused variable 'side' [-Wunused-variable] int side; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Input_std_Atoms.c TRAN_Input_std_Atoms.c: In function 'TRAN_Input_std_Atoms': TRAN_Input_std_Atoms.c:114:7: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("' or provide a declaration of 'memset' DFTD3vdW_init.c:23:1: +#include DFTD3vdW_init.c:33502:3: memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^~~~~~ DFTD3vdW_init.c:33502:33: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( maxcn_dftD, -1, sizeof( maxcn_dftD) ); ^ DFTD3vdW_init.c:33503:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( rcov_dftD, -1.0, sizeof( rcov_dftD) ); ^ DFTD3vdW_init.c:33504:34: warning: argument to 'sizeof' in 'memset' call is the same expression as the destination; did you mean to dereference it? [-Wsizeof-pointer-memaccess] memset( r2r4_dftD, -1.0, sizeof( r2r4_dftD) ); ^ DFTD3vdW_init.c:33666:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33666:109: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==1)printf(" alp6=%f, alp8=%f, sr6=%f\n",alp6_dftD,alp8_dftD,sr6_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:33667:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~ DFTD3vdW_init.c:33667:84: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if(DFTD3_damp_dftD==2)printf(" a1=%f, a2=%f\n",a1_dftD,a2_dftD);fflush(stdout); ^~~~~~ DFTD3vdW_init.c:35:13: warning: unused variable 'l' [-Wunused-variable] int i,j,k,l,iZ,jZ; ^ DFTD3vdW_init.c:34:19: warning: unused variable 'templen' [-Wunused-variable] double maxlentv,templen; ^~~~~~~ DFTD3vdW_init.c:34:10: warning: unused variable 'maxlentv' [-Wunused-variable] double maxlentv,templen; ^~~~~~~~ In file included from DFTD3vdW_init.c:20: DFTD3vdW_init.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from DFTD3vdW_init.c:20: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb.c: In function 'neb': neb.c:947:30: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1000:21: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:1000:17: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:981:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:981:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1044:27: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1105:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1108:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*PN); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:575:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:607:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:607:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:651:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:708:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld3+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:711:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1+(h-1)*numprocs); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:270:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:270:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:238:32: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:316:23: warning: '%i' directive writing 1 byte into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 502 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:323:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,index_images); ^~ neb.c:323:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,index_images); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:333:36: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(file_neb_utot,"%s%s_0_rst/%s.neb.utot",filepath,system_name,system_name); ^~ ~~~~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 17 and 1514 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:432:25: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,p); ^~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:370:23: warning: '%i' directive writing between 1 and 11 bytes into a region of size between 0 and 499 [-Wformat-overflow=] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~ neb.c:370:19: note: directive argument in the range [-2147483647, 2147483647] sprintf(fname1,"%s_%i",fname_original,myworld1+1); ^~~~~~~ In file included from /usr/include/stdio.h:873, from neb.c:16: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 3 and 512 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1115:29: warning: 'MPI_CommWD3' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD3[myworld3],myworld3+1+(h-1)*PN,neb_atom_coordinates, ^ neb.c:1251:7: warning: 'Comm_WOrld_StartID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_WOrld_StartID3); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1252:7: warning: 'NPROCS_WD3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD3); ^~~~~~~~~~~~~~~~ neb.c:1253:7: warning: 'Comm_World3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World3); ^~~~~~~~~~~~~~~~~ neb.c:1254:7: warning: 'NPROCS_ID3' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID3); ^~~~~~~~~~~~~~~~ neb.c:984:29: warning: 'MPI_CommWD2' may be used uninitialized in this function [-Wmaybe-uninitialized] neb_run( argv,MPI_CommWD2[myworld2],index_images,neb_atom_coordinates, ^ neb.c:1240:5: warning: 'Comm_World_StartID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID2); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:1241:5: warning: 'NPROCS_WD2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD2); ^~~~~~~~~~~~~~~~ neb.c:96:8: warning: 'Comm_World2' may be used uninitialized in this function [-Wmaybe-uninitialized] int *Comm_World2; ^~~~~~~~~~~ neb.c:1243:5: warning: 'NPROCS_ID2' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID2); ^~~~~~~~~~~~~~~~ neb.c:473:2: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:475:2: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ neb.c:476:2: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ neb.c:477:2: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ neb.c:478:2: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_run.c In file included from neb_run.c:21: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_run.c:21: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_run.c:21: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ neb_run.c: In function 'neb_run': neb_run.c:73:25: warning: '%s' directive writing up to 499 bytes into a region of size between 1 and 500 [-Wformat-overflow=] sprintf(fileMemory,"%s%s.memory%i",filepath,filename,myid); ^~ ~~~~~~~~ In file included from /usr/include/stdio.h:873, from neb_run.c:12: /usr/include/bits/stdio2.h:36:10: note: '__builtin___sprintf_chk' output between 9 and 1017 bytes into a destination of size 500 return __builtin___sprintf_chk (__s, __USE_FORTIFY_LEVEL - 1, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ __bos (__s), __fmt, __va_arg_pack ()); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c neb_check.c In file included from neb_check.c:19: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from neb_check.c:19: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from neb_check.c:19: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c cellopt.c cellopt.c: In function 'cellopt': cellopt.c:32:7: warning: unused variable 'i_vec' [-Wunused-variable] int i_vec[40]; ^~~~~ cellopt.c:31:9: warning: unused variable 's_vec' [-Wunused-variable] char *s_vec[40]; ^~~~~ cellopt.c:30:11: warning: unused variable 'flag' [-Wunused-variable] int i,j,flag; ^~~~ cellopt.c:30:9: warning: unused variable 'j' [-Wunused-variable] int i,j,flag; ^ cellopt.c:30:7: warning: unused variable 'i' [-Wunused-variable] int i,j,flag; ^ cellopt.c: In function 'CellCub': cellopt.c:55:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:52:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:49:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:49:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:49:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:49:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:47:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:44:24: warning: unused variable 'po' [-Wunused-variable] int i,j,I,INFO,Gc_AN,po; ^~ cellopt.c: In function 'CellTet': cellopt.c:257:15: warning: unused variable 'fileDRC' [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:256:15: warning: unused variable 'fileE' [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:254:20: warning: variable 'Cell_Volume0' set but not used [-Wunused-but-set-variable] double tv0[4][4],Cell_Volume0; ^~~~~~~~~~~~ cellopt.c:252:48: warning: unused variable 'v1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:45: warning: unused variable 'v0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:43: warning: unused variable 'v' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^ cellopt.c:252:36: warning: unused variable 'v_step' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~~~~ cellopt.c:252:32: warning: unused variable 'gf1' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:28: warning: unused variable 'gf0' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:252:25: warning: unused variable 'gf' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~ cellopt.c:252:16: warning: unused variable 'len' [-Wunused-variable] double *a,*b,len,len0,gf,gf0,gf1,v_step,v,v0,v1; ^~~ cellopt.c:249:21: warning: unused variable 'ID' [-Wunused-variable] int myid,numprocs,ID; ^~ cellopt.c:246:42: warning: unused variable 'po' [-Wunused-variable] int i,j,i1,i2,j1,j2,k1,k2,I,INFO,Gc_AN,po,Imin; ^~ In file included from cellopt.c:18: cellopt.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ cellopt.c:256:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:257:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ cellopt.c:54:15: warning: 'fileE' defined but not used [-Wunused-variable] static char fileE[YOUSO10] = ".ene"; ^~~~~ cellopt.c:55:15: warning: 'fileDRC' defined but not used [-Wunused-variable] static char fileDRC[YOUSO10] = ".md"; ^~~~~~~ In file included from cellopt.c:18: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from cellopt.c:18: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Allocate_NC.c TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Cregion_NC': TRAN_Allocate_NC.c:53:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ TRAN_Allocate_NC.c: In function 'TRAN_Allocate_Lead_Region_NC': TRAN_Allocate_NC.c:103:9: warning: unused variable 'k' [-Wunused-variable] int i,k,n2,iside,num[2]; ^ TRAN_Allocate_NC.c:102:8: warning: unused variable 'MP' [-Wunused-variable] int *MP; /* dummy */ ^~ cellopt.c: In function 'CellTet': cellopt.c:537:9: warning: 'Imin' may be used uninitialized in this function [-Wmaybe-uninitialized] A = His_a[Imin]; ~~^~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_DFT_NC.c TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:173:24: warning: variable 'time5' set but not used [-Wunused-but-set-variable] double TStime,TEtime,time5; ^~~~~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Original': TRAN_DFT_NC.c:571:18: warning: unused variable 'kRn' [-Wunused-variable] double co,si,kRn; ^~~ TRAN_DFT_NC.c:571:15: warning: unused variable 'si' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:571:12: warning: unused variable 'co' [-Wunused-variable] double co,si,kRn; ^~ TRAN_DFT_NC.c:570:20: warning: unused variable 'Bnum' [-Wunused-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:570:15: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int itot0,Anum,Bnum; ^~~~ TRAN_DFT_NC.c:265:24: warning: variable 'l3' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:265:21: warning: variable 'l2' set but not used [-Wunused-but-set-variable] int i2,i3,k_op,l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c: In function 'TRAN_DFT_Kdependent': TRAN_DFT_NC.c:1126:9: warning: variable 'l1' set but not used [-Wunused-but-set-variable] int l1,l2,l3,RnB; ^~ TRAN_DFT_NC.c:918:11: warning: unused variable 'iw0' [-Wunused-variable] int Miw,iw0; ^~~ TRAN_DFT_NC.c:917:14: warning: unused variable 'ID' [-Wunused-variable] static int ID; ^~ TRAN_DFT_NC.c:913:7: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_DFT_NC.c:912:17: warning: unused variable 'TEtime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:912:10: warning: unused variable 'TStime' [-Wunused-variable] double TStime,TEtime; ^~~~~~ TRAN_DFT_NC.c:911:10: warning: unused variable 'dum' [-Wunused-variable] double dum; ^~~ TRAN_DFT_NC.c:903:19: warning: variable 'spinsize' set but not used [-Wunused-but-set-variable] int i,j,k,iside,spinsize; ^~~~~~~~ At top level: TRAN_DFT_NC.c:917:14: warning: 'ID' defined but not used [-Wunused-variable] static int ID; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_CentOverlap_NC.c TRAN_Set_CentOverlap_NC.c: In function 'TRAN_Set_CentOverlap_NC': TRAN_Set_CentOverlap_NC.c:148:19: warning: unused variable 'h0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:16: warning: unused variable 's0' [-Wunused-variable] double tmp,s0,h0; ^~ TRAN_Set_CentOverlap_NC.c:148:12: warning: unused variable 'tmp' [-Wunused-variable] double tmp,s0,h0; ^~~ TRAN_Set_CentOverlap_NC.c:145:13: warning: unused variable 'k' [-Wunused-variable] int i,j,k,q,AN; ^ TRAN_Set_CentOverlap_NC.c:143:9: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN,GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:257:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:253:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:336:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:332:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum; ^~~~~ TRAN_Set_CentOverlap_NC.c:416:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:414:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:496:15: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ TRAN_Set_CentOverlap_NC.c:494:11: warning: unused variable 'MA_AN' [-Wunused-variable] int MA_AN, GA_AN, wanA, tnoA, Anum, GA_AN_e, Anum_e; ^~~~~ TRAN_Set_CentOverlap_NC.c:112:7: warning: unused variable 'k' [-Wunused-variable] int k; ^ TRAN_DFT_NC.c: In function 'TRAN_DFT_NC': TRAN_DFT_NC.c:801:7: warning: 'MPI_CommWD1' may be used uninitialized in this function [-Wmaybe-uninitialized] MPI_Comm_free(&MPI_CommWD1[myworld1]); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:289:13: note: 'MPI_CommWD1' was declared here MPI_Comm *MPI_CommWD1; ^~~~~~~~~~~ TRAN_DFT_NC.c:807:5: warning: 'Comm_World_StartID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World_StartID1); ^~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:288:8: note: 'Comm_World_StartID1' was declared here int *Comm_World_StartID1; ^~~~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:806:5: warning: 'NPROCS_WD1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_WD1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:287:8: note: 'NPROCS_WD1' was declared here int *NPROCS_WD1; ^~~~~~~~~~ TRAN_DFT_NC.c:805:5: warning: 'Comm_World1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(Comm_World1); ^~~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:286:8: note: 'Comm_World1' was declared here int *Comm_World1; ^~~~~~~~~~~ TRAN_DFT_NC.c:804:5: warning: 'NPROCS_ID1' may be used uninitialized in this function [-Wmaybe-uninitialized] free(NPROCS_ID1); ^~~~~~~~~~~~~~~~ TRAN_DFT_NC.c:285:8: note: 'NPROCS_ID1' was declared here int *NPROCS_ID1; ^~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Set_SurfOverlap_NC.c TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:67:8: warning: unused variable 'msg' [-Wunused-variable] char msg[100]; ^~~ TRAN_Set_SurfOverlap_NC.c:64:17: warning: unused variable 'epscutoff' [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:62:12: warning: unused variable 'h' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:62:10: warning: unused variable 's' [-Wunused-variable] double s,h[10]; ^ TRAN_Set_SurfOverlap_NC.c:56:11: warning: unused variable 'k' [-Wunused-variable] int i,j,k; ^ At top level: TRAN_Set_SurfOverlap_NC.c:64:17: warning: 'epscutoff' defined but not used [-Wunused-variable] static double epscutoff=1.0e-8; ^~~~~~~~~ TRAN_Set_SurfOverlap_NC.c: In function 'TRAN_Set_SurfOverlap_NC': TRAN_Set_SurfOverlap_NC.c:87:3: warning: 'iside' may be used uninitialized in this function [-Wmaybe-uninitialized] TRAN_Set_MP(1, atomnum_e[iside], WhatSpecies_e[iside], Spe_Total_CNO_e[iside], &NUM, MP); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TRAN_Set_SurfOverlap_NC.c:172:10: warning: 'direction' may be used uninitialized in this function [-Wmaybe-uninitialized] if (l1==direction) { ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Calc_OneTransmission.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -c TRAN_Main_Analysis_NC.c TRAN_Main_Analysis.c: In function 'TRAN_Main_Analysis': TRAN_Main_Analysis.c:713:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:713:59: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n calculating...\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:872:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:872:62: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nTransmission: files\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:928:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:928:56: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nCurrent: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:942:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:942:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:952:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:952:60: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\nConductance: file\n\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:973:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0==Host_ID) printf("\n");fflush(stdout); ^~ TRAN_Main_Analysis.c:973:38: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0==Host_ID) printf("\n");fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:983:5: warning: this 'if' clause does not guard... [-Wmisleading-indentation] if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~ TRAN_Main_Analysis.c:983:66: note: ...this statement, but the latter is misleadingly indented as if it were guarded by the 'if' if (myid0 == Host_ID) printf("\nCurrentdensity: file\n\n"); fflush(stdout); ^~~~~~ TRAN_Main_Analysis.c:1062:70: warning: statement with no effect [-Wunused-value] if (TRAN_Channel_Nenergy * TRAN_Channel_Nkpoint <= 0) TRAN_Channel == 0; ~~~~~~~~~~~~~^~~~ TRAN_Main_Analysis.c:429:34: warning: variable 'k_op' set but not used [-Wunused-but-set-variable] int kloop0,kloop,S_knum,E_knum,k_op; ^~~~ TRAN_Main_Analysis.c:428:28: warning: unused variable 'Hwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:23: warning: unused variable 'Cwan' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:18: warning: unused variable 'tno1' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:428:13: warning: unused variable 'tno0' [-Wunused-variable] int iside,tno0,tno1,Cwan,Hwan; ^~~~ TRAN_Main_Analysis.c:427:18: warning: unused variable 'Gh_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c:427:13: warning: unused variable 'h_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~ TRAN_Main_Analysis.c:427:7: warning: unused variable 'Gc_AN' [-Wunused-variable] int Gc_AN,h_AN,Gh_AN; ^~~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Read_Tran_HS': TRAN_Main_Analysis.c:1409:13: warning: unused variable 'spin' [-Wunused-variable] int iside,spin; ^~~~ TRAN_Main_Analysis.c: In function 'MTRAN_Transmission': TRAN_Main_Analysis.c:2266:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2265:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2261:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c: In function 'MTRAN_Current': TRAN_Main_Analysis.c:2487:14: warning: unused variable 'status' [-Wunused-variable] MPI_Status status; ^~~~~~ TRAN_Main_Analysis.c:2486:9: warning: unused variable 'j' [-Wunused-variable] int i,j; ^ TRAN_Main_Analysis.c:2482:7: warning: unused variable 'tag' [-Wunused-variable] int tag=99; ^~~ TRAN_Main_Analysis.c:2481:7: warning: unused variable 'ID' [-Wunused-variable] int ID; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Transmission': TRAN_Main_Analysis.c:2703:10: warning: unused variable 'k' [-Wunused-variable] int iw,k; ^ TRAN_Main_Analysis.c: In function 'MTRAN_Output_Current': TRAN_Main_Analysis.c:2811:12: warning: unused variable 'w' [-Wunused-variable] dcomplex w; ^ TRAN_Main_Analysis.c:2808:7: warning: unused variable 'iw' [-Wunused-variable] int iw,i2,i3; ^~ TRAN_Main_Analysis.c: In function 'MTRAN_Input': TRAN_Main_Analysis.c:3315:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp = input_find("= tmp_threshold){ ^ NBO_Krylov.c:8643:11: note: 'tmp_threshold' was declared here double tmp_threshold,sum; ^~~~~~~~~~~~~ NBO_Krylov.c:1139:23: warning: 'kp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1139:11: warning: 'jp' may be used uninitialized in this function [-Wmaybe-uninitialized] int jc, jp, kc, kg, kp; ^~ NBO_Krylov.c:1127:9: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:138:9: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] nep = EXX_Index_EP(natom, nshell_ep, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, rc_cut, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx.c:136:9: warning: 'nshell_op' may be used uninitialized in this function [-Wmaybe-uninitialized] nop = EXX_Index_OP(natom, nshell_op, self->atom_rc, self->atom_v, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, NULL, NULL, NULL); ~~~~~~~~~~~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_index.o exx_index.c exx_index.c: In function 'EXX_Index_Cmp_OP': exx_index.c:91:25: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int ncd_op, ncell_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_OP': exx_index.c:331:47: warning: unused variable 'z' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:44: warning: unused variable 'y' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:41: warning: unused variable 'x' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^ exx_index.c:331:34: warning: unused variable 'cc' [-Wunused-variable] double c1[3], c2[3], rc1, rc2, cc[3], x, y, z, d; ^~ exx_index.c: In function 'EXX_Index_EQ': exx_index.c:418:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:418:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:414:53: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int neq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c: In function 'EXX_Index_EP': exx_index.c:561:36: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nshell_op, ncd_op, ncell_op, ic0_op, ncd, ncell, iflag, nep; ^~~~~~ exx_index.c: In function 'EXX_Index_NQ_Full': exx_index.c:690:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:690:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:686:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:685:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ exx_index.c: In function 'EXX_Index_NQ_Reduced': exx_index.c:802:18: warning: unused variable 'cc2' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:802:10: warning: unused variable 'cc1' [-Wunused-variable] double cc1[3], cc2[3], cc3[3]; ^~~ exx_index.c:798:52: warning: variable 'ic0_op' set but not used [-Wunused-but-set-variable] int nq, ncell, ncd, nshell_op, ncell_op, ncd_op, ic0_op; ^~~~~~ exx_index.c:797:59: warning: variable 'ic0' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, icell1, icell2, icell3, ic0; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step1.o exx_step1.c exx_step1.c: In function 'EXX_Step1': exx_step1.c:63:14: warning: unused variable 'mpistat' [-Wunused-variable] MPI_Status mpistat; ^~~~~~~ exx_step1.c:55:16: warning: unused variable 'nq_sig' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~ exx_step1.c:55:7: warning: unused variable 'nq_full' [-Wunused-variable] int nq_full, nq_sig; ^~~~~~~ exx_step1.c:39:16: warning: unused variable 'z' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:13: warning: unused variable 'y' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:39:10: warning: unused variable 'x' [-Wunused-variable] double x, y, z, c1[3], c2[3], rc1, rc2, d, rc12, cx12, c12[3]; ^ exx_step1.c:33:10: warning: unused variable 'j' [-Wunused-variable] int i, j; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_step2.o exx_step2.c exx_step2.c: In function 'step2_core': exx_step2.c:116:27: warning: unused variable 'glY' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~ exx_step2.c:116:11: warning: unused variable 'mm_A' [-Wunused-variable] double *mm_A, *mul_gc, *glY; ^~~~ exx_step2.c:113:22: warning: unused variable 'X' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^ exx_step2.c:113:10: warning: unused variable 'I4' [-Wunused-variable] double I4[NRNMAX], X[NRNMAX*ERI_LMAXMAX*ERI_LMAXMAX]; ^~ exx_step2.c:108:17: warning: unused variable 'nrn0' [-Wunused-variable] int nrn, irn, nrn0; ^~~~ exx_step2.c:102:34: warning: unused variable 'cnt3' [-Wunused-variable] unsigned long long cnt1, cnt2, cnt3; ^~~~ exx_step2.c:100:16: warning: variable 'thresh' set but not used [-Wunused-but-set-variable] double rmin, thresh; ^~~~~~ exx_step2.c:95:17: warning: unused variable 'glf2_max' [-Wunused-variable] const double *glf2_max; ^~~~~~~~ exx_step2.c:94:17: warning: unused variable 'glf1_max' [-Wunused-variable] const double *glf1_max; ^~~~~~~~ exx_step2.c:93:22: warning: unused variable 'ip2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:17: warning: unused variable 'ip1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:12: warning: unused variable 'np2' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:93:7: warning: unused variable 'np1' [-Wunused-variable] int np1, np2, ip1, ip2; ^~~ exx_step2.c:87:22: warning: unused variable 'ngrid' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:87:7: warning: unused variable 'lmax' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~ exx_step2.c:74:12: warning: variable 'natom' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~~~ exx_step2.c:74:7: warning: variable 'nop' set but not used [-Wunused-but-set-variable] int nop, natom, nshop, nshep; ^~~ exx_step2.c:62:16: warning: unused variable 'j' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c:62:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, j; ^ exx_step2.c: In function 'EXX_Step2': exx_step2.c:355:41: warning: unused variable 'nd' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~ exx_step2.c:355:34: warning: unused variable 'ndglf' [-Wunused-variable] int lmax, lmax_gl, ngrid, ngl, ndglf, nd; ^~~~~ exx_step2.c:340:13: warning: unused variable 'f' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c:340:10: warning: unused variable 'k' [-Wunused-variable] int i, k, f, iop1, iop2, nop; ^ exx_step2.c: In function 'step2_core': exx_step2.c:333:13: warning: 'cnt2' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt2 = cnt2; ~~~~~~~~~~^~~~~~ exx_step2.c:332:13: warning: 'cnt1' may be used uninitialized in this function [-Wmaybe-uninitialized] *out_cnt1 = cnt1; ~~~~~~~~~~^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c exx_file_overlap.c: In function 'EXX_File_Overlap_Write': exx_file_overlap.c:28:22: warning: unused variable 'nd1' [-Wunused-variable] int myrank, nproc, nd1, iop; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.c exx_file_eri.c: In function 'EXX_File_ERI_Create': exx_file_eri.c:35:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Write': exx_file_eri.c:65:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c:62:17: warning: unused variable 'stat' [-Wunused-variable] int neri, nr, stat; ^~~~ exx_file_eri.c: In function 'EXX_File_ERI_Read_NRecord': exx_file_eri.c:111:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read_Data_Head': exx_file_eri.c:139:14: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t cb, sz; ^~ exx_file_eri.c: In function 'EXX_File_ERI_Read': exx_file_eri.c:200:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz, cb; ^~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.c exx_interface_openmx.c: In function 'EXX_OP2EP_Cluster': exx_interface_openmx.c:643:19: warning: variable 'nep' set but not used [-Wunused-but-set-variable] int i, j, k, l, nep; ^~~ exx_interface_openmx.c: In function 'EXX_Fock_Cluster': exx_interface_openmx.c:765:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:764:20: warning: unused variable 'iproc' [-Wunused-variable] int nproc, myid, iproc; ^~~~~ exx_interface_openmx.c:758:45: warning: variable 'tnoB' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:758:20: warning: variable 'tnoA' set but not used [-Wunused-but-set-variable] int GA_AN, wanA, tnoA, Anum, GB_AN, wanB, tnoB, Bnum; ^~~~ exx_interface_openmx.c:753:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:753:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:746:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:24: warning: unused variable 'irn' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:746:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Fock_Band': exx_interface_openmx.c:1047:36: warning: variable 'si2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1047:31: warning: variable 'co2' set but not used [-Wunused-but-set-variable] double kRn, kRmp, co1, si1, co2, si2; ^~~ exx_interface_openmx.c:1043:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1028:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1028:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1021:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^~~ exx_interface_openmx.c:1021:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep; ^ exx_interface_openmx.c: In function 'EXX_Energy_Band': exx_interface_openmx.c:1237:14: warning: unused variable 'stat' [-Wunused-variable] MPI_Status stat; ^~~~ exx_interface_openmx.c:1227:25: warning: variable 'op_atom2' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1227:14: warning: variable 'op_atom1' set but not used [-Wunused-but-set-variable] const int *op_atom1, *op_atom2; ^~~~~~~~ exx_interface_openmx.c:1223:63: warning: variable 'icell2' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1223:55: warning: variable 'icell1' set but not used [-Wunused-but-set-variable] int iatm1, iatm2, iatm3, iatm4, ib1, ib2, ib3, ib4, icell1, icell2; ^~~~~~ exx_interface_openmx.c:1221:26: warning: variable 'Bnum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:19: warning: unused variable 'GB_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1221:13: warning: variable 'Anum' set but not used [-Wunused-but-set-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~ exx_interface_openmx.c:1221:7: warning: unused variable 'GA_AN' [-Wunused-variable] int GA_AN,Anum, GB_AN, Bnum; ^~~~~ exx_interface_openmx.c:1219:29: warning: unused variable 'nep' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^~~ exx_interface_openmx.c:1219:13: warning: unused variable 'n' [-Wunused-variable] int i, j, n, ir, nr, irn, nep, spin; ^ exx_interface_openmx.c:1218:22: warning: unused variable 'iproc' [-Wunused-variable] int myrank, nproc, iproc; ^~~~~ In file included from exx_interface_openmx.c:10: exx_interface_openmx.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_interface_openmx.c:10: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:11: warning: 'rc_cut' may be used uninitialized in this function [-Wmaybe-uninitialized] g_exx = EXX_New(natom, atom_v, atom_sp, nspec, spec_rc, spec_nb, ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ pvec, w_scr, rc_cut, system_type, g_exx_cachedir); ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_interface_openmx.c:256:11: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c exx_debug.c: In function 'EXX_Debug_Copy_DM': exx_debug.c:22:20: warning: unused variable 'diff' [-Wunused-variable] double dm1, dm2, diff; ^~~~ exx_debug.c:22:15: warning: unused variable 'dm2' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:22:10: warning: unused variable 'dm1' [-Wunused-variable] double dm1, dm2, diff; ^~~ exx_debug.c:20:17: warning: unused variable 'iatm' [-Wunused-variable] int iep, nep, iatm, nb, nb1, nb2, nbmax; ^~~~ exx_debug.c:18:34: warning: unused variable 'iproc' [-Wunused-variable] int spin, i, j, myrank, nproc, iproc, ib; ^~~~~ exx_debug.c: In function 'EXX_Debug_Check_DM': exx_debug.c:191:12: warning: unused variable 'ia2' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:191:7: warning: unused variable 'ia1' [-Wunused-variable] int ia1, ia2, l1, l2, l3, iep, Rn; ^~~ exx_debug.c:189:33: warning: unused variable 'Anum' [-Wunused-variable] int i, j, spin, MA_AN, GA_AN, Anum, LB_AN, GB_AN; ^~~~ In file included from exx_debug.c:4: exx_debug.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_debug.c:4: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_debug.c:4: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ exx_debug.c: In function 'EXX_Initial_DM': exx_debug.c:137:14: warning: 'spin' may be used uninitialized in this function [-Wmaybe-uninitialized] exx_CDM[spin][iep][i][i].r = den; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c In file included from exx_xc.c:11: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ In file included from exx_xc.c:11: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_xc.c:11: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c exx_rhox.c: In function 'EXX_Output_DM': exx_rhox.c:21:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:16:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:16:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:15:15: warning: unused variable 'nproc' [-Wunused-variable] int myrank, nproc; ^~~~~ exx_rhox.c:15:7: warning: unused variable 'myrank' [-Wunused-variable] int myrank, nproc; ^~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:92:10: warning: variable 'sz' set but not used [-Wunused-but-set-variable] size_t sz; ^~ exx_rhox.c:87:38: warning: unused variable 'icell' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:31: warning: unused variable 'iatm2' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ exx_rhox.c:87:24: warning: unused variable 'iatm1' [-Wunused-variable] int i, j, iep, spin, iatm1, iatm2, icell; ^~~~~ In file included from exx_rhox.c:7: exx_rhox.c: At top level: openmx_common.h:3161:13: warning: inline function 'Spherical_Bessel' declared but never defined inline void Spherical_Bessel( double x, int lmax, double *sb, double *dsb ); ^~~~~~~~~~~~~~~~ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].r, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ exx_rhox.c:164:11: warning: ignoring return value of 'fread', declared with attribute warn_unused_result [-Wunused-result] fread(&exx_DM[spin][iep][i][j].i, sizeof(double), 1, fp); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from exx_rhox.c:7: At top level: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^~~~ In file included from exx_rhox.c:7: openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^~~~~~~~~~~~~~ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^~~~~~~~~~~~~~~ openmx_common.h:1:13: warning: 'Version_OpenMX' defined but not used [-Wunused-variable] static char Version_OpenMX[30] = "3.8.5"; /* version of OpenMX */ ^~~~~~~~~~~~~~ liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:43: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:532:17: note: expected 'const double **' but argument is of type 'double **' const double *da1[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:133:56: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^~~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:534:17: note: expected 'const double **' but argument is of type 'double **' const double *da2[3], ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:45:26: warning: unused variable 'j' [-Wunused-variable] int ngrid, lmax, jmax, j; ^ liberi-091216/source/eri.c:45:20: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~ liberi-091216/source/eri.c:45:7: warning: variable 'ngrid' set but not used [-Wunused-but-set-variable] int ngrid, lmax, jmax, j; ^~~~~ liberi-091216/source/eri.c: In function 'ERI_Integral': liberi-091216/source/eri.c:228:35: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:574:17: note: expected 'double (*)[3][2]' but argument is of type 'double *' double dI4[4][3][2], ~~~~~~~~~~~~~~^~~~~~~~~~~~ liberi-091216/source/eri.c:228:50: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:577:17: note: expected 'const double **' but argument is of type 'double **' const double *dF1[3], /* (IN) Overlap matrix */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:228:56: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [-Wincompatible-pointer-types] ERI_Integral_GL_d(solver, I4, dI4, glF, glG, dglF, dglG, ^~~~ In file included from liberi-091216/source/eri.c:14: liberi-091216/source/eri.h:578:17: note: expected 'const double **' but argument is of type 'double **' const double *dF2[3], /* (IN) */ ~~~~~~~~~~~~~~^~~~~~ liberi-091216/source/eri.c:191:23: warning: unused variable 'clk3' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:17: warning: unused variable 'clk2' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c:191:11: warning: unused variable 'clk1' [-Wunused-variable] clock_t clk1, clk2, clk3; ^~~~ liberi-091216/source/eri.c: In function 'orbital_T': liberi-091216/source/eri.c:268:17: warning: variable 'kmesh' set but not used [-Wunused-but-set-variable] const double *kmesh; ^~~~~ At top level: liberi-091216/source/eri.c:330:15: warning: 'orbital_r' defined but not used [-Wunused-function] static double orbital_r( ^~~~~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c liberi-091216/source/eri_ll.c: In function 'ERI_Required_Size': liberi-091216/source/eri_ll.c:210:17: warning: variable 'jmax' set but not used [-Wunused-but-set-variable] int nq, type, jmax; ^~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:597:26: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int j, j1, j2, ir, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:755:29: warning: variable 'm1' set but not used [-Wunused-but-set-variable] int i, j, ir, j1, j2, l1, m1, l2, m2; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1033:14: warning: unused variable 'j2m' [-Wunused-variable] const int *j2m = g_itbl_j2m; ^~~ liberi-091216/source/eri_ll.c:1032:14: warning: unused variable 'j2l' [-Wunused-variable] const int *j2l = g_itbl_j2l; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1178:49: warning: variable 'm' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c:1178:46: warning: variable 'l' set but not used [-Wunused-but-set-variable] int i, j, j1, j2, ir, ia1, ia2, ip, ixyz, l, m; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1672:18: warning: unused variable 'gnt_r' [-Wunused-variable] double k, gnt, gnt_r[2], sum[2], FG[2], int1[2], sum2[2]; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_PrejY': liberi-091216/source/eri_ll.c:2165:13: warning: unused variable 'z' [-Wunused-variable] double k, z; ^ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post': liberi-091216/source/eri_ll.c:2316:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2315:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2315:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2314:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_Post2': liberi-091216/source/eri_ll.c:2413:15: warning: unused variable 'sh' [-Wunused-variable] double gnt, sh, sum; ^~ liberi-091216/source/eri_ll.c:2412:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2412:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2411:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_X': liberi-091216/source/eri_ll.c:2488:41: warning: unused variable 'l2' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:37: warning: unused variable 'l1' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2488:7: warning: unused variable 'iR' [-Wunused-variable] int iR, imR, i, j, j1, j2, ik, l, l1, l2; ^~ liberi-091216/source/eri_ll.c:2487:30: warning: unused variable 'lphase' [-Wunused-variable] int ngl, lmax, jmax, nmul, lphase; ^~~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.c liberi-091216/source/eri_sf.c: In function 'sph_bessel_drec': liberi-091216/source/eri_sf.c:214:39: warning: variable 'ix2' set but not used [-Wunused-but-set-variable] double j0, j1, sf, tmp, si, co, ix, ix2, tsb[1024], huge; ^~~ liberi-091216/source/eri_sf.c: In function 'ERI_Gaunt': liberi-091216/source/eri_sf.c:529:10: warning: unused variable 'result' [-Wunused-variable] double result, cg1, cg2; ^~~~~~ liberi-091216/source/eri_sf.c:528:28: warning: unused variable 'tmp3' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:22: warning: unused variable 'tmp2' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:16: warning: unused variable 'tmp1' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ liberi-091216/source/eri_sf.c:528:10: warning: unused variable 'tmp0' [-Wunused-variable] double tmp0, tmp1, tmp2, tmp3; ^~~~ At top level: liberi-091216/source/eri_sf.c:114:13: warning: 'ERI_RCSH_Coeff_Inverse' defined but not used [-Wunused-function] static void ERI_RCSH_Coeff_Inverse(int m, double c[2], double d[2]) ^~~~~~~~~~~~~~~~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Alpha': liberi-091216/source/eri_ll.c:375:32: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndalp + jmax); ~~~~~~~^~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_Overlap': liberi-091216/source/eri_ll.c:395:30: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndp + jmax0); ~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_Size_of_GLF': liberi-091216/source/eri_ll.c:415:32: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] return sizeof(double)*(ndglf + jmax0); ~~~~~~~^~~~~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha': liberi-091216/source/eri_ll.c:604:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_interpolate.o liberi-091216/source/eri_interpolate.c liberi-091216/source/eri_interpolate.c: In function 'extrapolate': liberi-091216/source/eri_interpolate.c:297:10: warning: variable 'c' set but not used [-Wunused-but-set-variable] double c; ^ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Alpha_d': liberi-091216/source/eri_ll.c:770:7: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndalp; ^~~~~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1035:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_gtbl.c: In function 'gtbl_nmax': liberi-091216/source/eri_gtbl.c:72:36: warning: unused variable 'j2' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_gtbl.c:72:24: warning: unused variable 'j1' [-Wunused-variable] int l, m, j, l1, m1, j1, l2, m2, j2, lsum, n, jmax; ^~ liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap_d': liberi-091216/source/eri_ll.c:1220:18: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1185:7: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] int ndp, ndalp; ^~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/eri_sbt.o liberi-091216/source/sbt/eri_sbt.c liberi-091216/source/eri_ll.c: In function 'ERI_Transform_Overlap': liberi-091216/source/eri_ll.c:1492:12: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &P[ndp]; ^ liberi-091216/source/eri_ll.c: In function 'ERI_GL_Interpolate': liberi-091216/source/eri_ll.c:1594:16: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] glfmax = &glF[ndglf]; ^ liberi-091216/source/eri_ll.c:1595:14: warning: 'ndf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax = &F[ndf]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_fsbt.o liberi-091216/source/sbt/log/eri_fsbt.c liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL': liberi-091216/source/eri_ll.c:1721:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Input': liberi-091216/source/sbt/log/eri_fsbt.c:255:17: warning: unused variable 'Mmesh' [-Wunused-variable] fftw_complex *Mmesh = ptr->M; ^~~~~ liberi-091216/source/sbt/log/eri_fsbt.c: In function 'ERI_FSBT_Transform_Output': liberi-091216/source/sbt/log/eri_fsbt.c:286:10: warning: unused variable 'rho' [-Wunused-variable] double rho, kap, t, p, c, s, e; ^~~ liberi-091216/source/eri_ll.c: In function 'ERI_Integral_GL_d': liberi-091216/source/eri_ll.c:1938:14: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/log/eri_logfsbt.o liberi-091216/source/sbt/log/eri_logfsbt.c mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'segment_cubic': liberi-091216/source/sbt/linear/eri_linfsbt.c:294:53: warning: unused variable 'c3i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:48: warning: unused variable 'c3r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:43: warning: unused variable 'c2i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:38: warning: unused variable 'c2r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:33: warning: unused variable 'c1i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:28: warning: unused variable 'c1r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:23: warning: unused variable 'c0i' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:18: warning: unused variable 'c0r' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:14: warning: unused variable 'dy' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:294:10: warning: unused variable 'dx' [-Wunused-variable] double dx, dy, c0r, c0i, c1r, c1i, c2r, c2i, c3r, c3i; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_twoway_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:454:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'recsum_cubic_upward_new': liberi-091216/source/sbt/linear/eri_linfsbt.c:602:40: warning: unused variable 'dn7' [-Wunused-variable] double dn1, dn2, dn3, dn4, dn5, dn6, dn7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:600:13: warning: unused variable 'j' [-Wunused-variable] int n, i, j; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'calculate_gamma': liberi-091216/source/sbt/linear/eri_linfsbt.c:793:42: warning: unused variable 'g7' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:38: warning: unused variable 'g6' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:34: warning: unused variable 'g5' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:30: warning: unused variable 'g4' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:26: warning: unused variable 'g3' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:22: warning: unused variable 'g2' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:17: warning: unused variable 'tmp' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:793:10: warning: unused variable 'x' [-Wunused-variable] double x, dx, tmp, g2, g3, g4, g5, g6, g7; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_switch': liberi-091216/source/sbt/linear/eri_linfsbt.c:941:17: warning: unused variable 'iodd' [-Wunused-variable] int n, ieven, iodd; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:10: warning: unused variable 'ieven' [-Wunused-variable] int n, ieven, iodd; ^~~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:941:7: warning: unused variable 'n' [-Wunused-variable] int n, ieven, iodd; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_in': liberi-091216/source/sbt/linear/eri_linfsbt.c:961:7: warning: unused variable 'i' [-Wunused-variable] int i; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: In function 'transform_out': liberi-091216/source/sbt/linear/eri_linfsbt.c:999:22: warning: unused variable 'twon' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:16: warning: unused variable 'twop' [-Wunused-variable] double fact, twop, twon; ^~~~ liberi-091216/source/sbt/linear/eri_linfsbt.c:999:10: warning: unused variable 'fact' [-Wunused-variable] double fact, twop, twon; ^~~~ mpicc -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mcpu=power8 -mtune=power8 -fasynchronous-unwind-tables -fstack-clash-protection -Dnosse -fopenmp -I./liberi-091216/source -o DosMain.o -c DosMain.c DosMain.c: In function 'Dos_Histgram': DosMain.c:372:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Dos_Gaussian': DosMain.c:487:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'DosDC_Gaussian': DosMain.c:667:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:660:16: warning: unused variable 'k' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c:660:14: warning: unused variable 'j' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^ DosMain.c: In function 'Dos_NEGF': DosMain.c:839:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:832:18: warning: unused variable 'factor' [-Wunused-variable] double eg,x,xa,factor,wval; ^~~~~~ DosMain.c:832:15: warning: unused variable 'xa' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:832:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,xa,factor,wval; ^ DosMain.c:832:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,xa,factor,wval; ^~ DosMain.c:830:22: warning: unused variable 'iecenter' [-Wunused-variable] int spin,i,j,k,ieg,iecenter; ^~~~~~~~ DosMain.c:828:7: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie; ^~~~~~~ DosMain.c:827:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2; ^~~ DosMain.c: In function 'Dos_Tetrahedron': DosMain.c:986:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_Gaussian': DosMain.c:1179:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1175:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:1175:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c: In function 'SpectraDC_Gaussian': DosMain.c:1537:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:1528:14: warning: unused variable 'i_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1528:7: warning: unused variable 'N_Dos' [-Wunused-variable] int N_Dos, i_Dos[10]; ^~~~~ DosMain.c:1526:15: warning: unused variable 'rval' [-Wunused-variable] double eg,x,rval,xa,tmp1; ^~~~ DosMain.c:1524:16: warning: unused variable 'k' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c:1524:14: warning: unused variable 'j' [-Wunused-variable] int i,spin,j,k; ^ DosMain.c: In function 'Spectra_Tetrahedron': DosMain.c:1854:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c: In function 'Spectra_NEGF': DosMain.c:2317:8: warning: unused variable 'fp_buf' [-Wunused-variable] char fp_buf[fp_bsize]; /* setvbuf */ ^~~~~~ DosMain.c:2313:28: warning: unused variable 'dE' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~ DosMain.c:2313:20: warning: unused variable 'MulP' [-Wunused-variable] double dossum[2],MulP[5],dE; ^~~~ DosMain.c:2310:19: warning: unused variable 'iecenter' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~~ DosMain.c:2310:8: warning: unused variable 'iewidth' [-Wunused-variable] int iewidth,ie,iecenter; ^~~~~~~ DosMain.c:2309:14: warning: unused variable 'factor' [-Wunused-variable] double pi2,factor; ^~~~~~ DosMain.c:2309:10: warning: unused variable 'pi2' [-Wunused-variable] double pi2,factor; ^~~ DosMain.c:2306:20: warning: unused variable 'xa' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c:2306:13: warning: unused variable 'x' [-Wunused-variable] double eg,x,rval,xa; ^ DosMain.c:2306:10: warning: unused variable 'eg' [-Wunused-variable] double eg,x,rval,xa; ^~ DosMain.c: In function 'input_file_eg': DosMain.c:2699:9: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find(" Your input file was normally read. The system includes 2 species and 12 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 12 estimated weight= 12.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 The system is molecule. lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Required cutoff energy (Ryd) for 3D-grids = 200.0000 Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526 Num. of grids of a-, b-, and c-axes = 112, 112, 60 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.219343195103, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.219343195103, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.220468032001 |gtv_a| = 0.219343195103 |gtv_b| = 0.219343195103 |gtv_c| = 0.220468032001 Num. of grids overlapping with atom 1 = 49344 Num. of grids overlapping with atom 2 = 49354 Num. of grids overlapping with atom 3 = 49362 Num. of grids overlapping with atom 4 = 49344 Num. of grids overlapping with atom 5 = 49354 Num. of grids overlapping with atom 6 = 49362 Num. of grids overlapping with atom 7 = 49346 Num. of grids overlapping with atom 8 = 49352 Num. of grids overlapping with atom 9 = 49360 Num. of grids overlapping with atom 10 = 49346 Num. of grids overlapping with atom 11 = 49352 Num. of grids overlapping with atom 12 = 49360 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.9963 1.9963 sum 3.9926 2 C MulP 1.9963 1.9963 sum 3.9925 3 C MulP 1.9963 1.9963 sum 3.9925 4 C MulP 1.9963 1.9963 sum 3.9926 5 C MulP 1.9963 1.9963 sum 3.9925 6 C MulP 1.9963 1.9963 sum 3.9925 7 H MulP 0.5037 0.5037 sum 1.0075 8 H MulP 0.5037 0.5037 sum 1.0075 9 H MulP 0.5037 0.5037 sum 1.0075 10 H MulP 0.5037 0.5037 sum 1.0075 11 H MulP 0.5037 0.5037 sum 1.0075 12 H MulP 0.5037 0.5037 sum 1.0075 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -11.807087965685 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0147 2.0147 sum 4.0293 2 C MulP 2.0147 2.0147 sum 4.0293 3 C MulP 2.0147 2.0147 sum 4.0293 4 C MulP 2.0147 2.0147 sum 4.0293 5 C MulP 2.0147 2.0147 sum 4.0293 6 C MulP 2.0146 2.0146 sum 4.0293 7 H MulP 0.4853 0.4853 sum 0.9707 8 H MulP 0.4853 0.4853 sum 0.9707 9 H MulP 0.4853 0.4853 sum 0.9707 10 H MulP 0.4853 0.4853 sum 0.9707 11 H MulP 0.4853 0.4853 sum 0.9707 12 H MulP 0.4853 0.4853 sum 0.9707 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070030602526 Uele = -12.281188255886 dUele = 0.474100290201 NormRD = 1.812137268648 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2420 2.2420 sum 4.4840 2 C MulP 2.2420 2.2420 sum 4.4840 3 C MulP 2.2420 2.2420 sum 4.4840 4 C MulP 2.2420 2.2420 sum 4.4840 5 C MulP 2.2420 2.2420 sum 4.4840 6 C MulP 2.2420 2.2420 sum 4.4840 7 H MulP 0.2580 0.2580 sum 0.5160 8 H MulP 0.2580 0.2580 sum 0.5160 9 H MulP 0.2580 0.2580 sum 0.5160 10 H MulP 0.2580 0.2580 sum 0.5160 11 H MulP 0.2580 0.2580 sum 0.5160 12 H MulP 0.2580 0.2580 sum 0.5160 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.121515339643 Uele = -18.453719725612 dUele = 6.172531469725 NormRD = 1.179545748085 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2331 2.2331 sum 4.4662 2 C MulP 2.2331 2.2331 sum 4.4662 3 C MulP 2.2331 2.2331 sum 4.4661 4 C MulP 2.2331 2.2331 sum 4.4662 5 C MulP 2.2331 2.2331 sum 4.4662 6 C MulP 2.2331 2.2331 sum 4.4661 7 H MulP 0.2669 0.2669 sum 0.5338 8 H MulP 0.2669 0.2669 sum 0.5338 9 H MulP 0.2669 0.2669 sum 0.5339 10 H MulP 0.2669 0.2669 sum 0.5338 11 H MulP 0.2669 0.2669 sum 0.5338 12 H MulP 0.2669 0.2669 sum 0.5339 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -18.212665837341 dUele = 0.241053888271 NormRD = 0.991005702620 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1656 2.1656 sum 4.3311 2 C MulP 2.1656 2.1656 sum 4.3311 3 C MulP 2.1656 2.1656 sum 4.3311 4 C MulP 2.1656 2.1656 sum 4.3311 5 C MulP 2.1656 2.1656 sum 4.3311 6 C MulP 2.1656 2.1656 sum 4.3311 7 H MulP 0.3344 0.3344 sum 0.6689 8 H MulP 0.3344 0.3344 sum 0.6689 9 H MulP 0.3344 0.3344 sum 0.6689 10 H MulP 0.3344 0.3344 sum 0.6689 11 H MulP 0.3344 0.3344 sum 0.6689 12 H MulP 0.3344 0.3344 sum 0.6689 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -16.422350905368 dUele = 1.790314931973 NormRD = 0.269366427837 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1468 2.1468 sum 4.2936 2 C MulP 2.1468 2.1468 sum 4.2936 3 C MulP 2.1468 2.1468 sum 4.2936 4 C MulP 2.1468 2.1468 sum 4.2936 5 C MulP 2.1468 2.1468 sum 4.2936 6 C MulP 2.1468 2.1468 sum 4.2936 7 H MulP 0.3532 0.3532 sum 0.7064 8 H MulP 0.3532 0.3532 sum 0.7064 9 H MulP 0.3532 0.3532 sum 0.7064 10 H MulP 0.3532 0.3532 sum 0.7064 11 H MulP 0.3532 0.3532 sum 0.7064 12 H MulP 0.3532 0.3532 sum 0.7064 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.939028795327 dUele = 0.483322110041 NormRD = 0.085294615504 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.762689363080 dUele = 0.176339432247 NormRD = 0.013940119035 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1401 2.1401 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.761114206024 dUele = 0.001575157056 NormRD = 0.000432494761 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760835299661 dUele = 0.000278906363 NormRD = 0.000041636876 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760905033520 dUele = 0.000069733859 NormRD = 0.000030036148 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760907379201 dUele = 0.000002345681 NormRD = 0.000002030240 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906658715 dUele = 0.000000720486 NormRD = 0.000001351631 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906285769 dUele = 0.000000372945 NormRD = 0.000000006367 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906279840 dUele = 0.000000005929 NormRD = 0.000000002436 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906280353 dUele = 0.000000000513 NormRD = 0.000000001759 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00001883 Dx Dy Dz Total 0.00001166 0.00001478 -0.00000000 Core -0.00004803 -0.00009606 0.00000000 Electron 0.00005969 0.00011085 -0.00000000 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -15.760906280353 Ukin = 24.572738781367 UH0 = -131.905756072662 UH1 = 0.377895405452 Una = -18.783571420156 Unl = -1.949464098545 Uxc0 = -6.373621509081 Uxc1 = -6.373621509081 Ucore = 102.688243958898 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -37.747156463809 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 8.29283 Set_OLP_Kin = 0.31867 Set_Nonlocal = 0.68205 Set_ProExpn_VNA = 0.72506 Set_Hamiltonian = 1.20385 Poisson = 0.90415 diagonalization = 0.02067 Mixing_DM = 0.00175 Force = 0.90013 Total_Energy = 2.48503 Set_Aden_Grid = 0.09597 Set_Orbitals_Grid = 0.17705 Set_Density_Grid = 0.76119 RestartFileDFT = 0.00333 Mulliken_Charge = 0.00376 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 16.330 0 16.330 readfile = 0 5.741 0 5.741 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.490 0 1.490 DFT = 0 8.293 0 8.293 *** In DFT *** Set_OLP_Kin = 0 0.319 0 0.319 Set_Nonlocal = 0 0.682 0 0.682 Set_ProExpn_VNA = 0 0.725 0 0.725 Set_Hamiltonian = 0 1.204 0 1.204 Poisson = 0 0.904 0 0.904 Diagonalization = 0 0.021 0 0.021 Mixing_DM = 0 0.002 0 0.002 Force = 0 0.900 0 0.900 Total_Energy = 0 2.485 0 2.485 Set_Aden_Grid = 0 0.096 0 0.096 Set_Orbitals_Grid = 0 0.177 0 0.177 Set_Density_Grid = 0 0.761 0 0.761 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.004 0 0.004 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.010 0 0.010 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.804555393029 Your input file was normally read. The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 60 estimated weight= 60.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.0001 2.0001 sum 4.0003 2 C MulP 1.9919 1.9919 sum 3.9837 3 C MulP 2.0061 2.0061 sum 4.0122 4 C MulP 2.0061 2.0061 sum 4.0122 5 C MulP 1.9923 1.9923 sum 3.9847 6 C MulP 2.0089 2.0089 sum 4.0178 7 C MulP 1.9922 1.9922 sum 3.9844 8 C MulP 2.0009 2.0009 sum 4.0018 9 C MulP 1.9925 1.9925 sum 3.9849 10 C MulP 2.0072 2.0072 sum 4.0143 11 C MulP 2.0008 2.0008 sum 4.0017 12 C MulP 1.9933 1.9933 sum 3.9865 13 C MulP 2.0072 2.0072 sum 4.0145 14 C MulP 2.0079 2.0079 sum 4.0159 15 C MulP 1.9914 1.9914 sum 3.9828 16 C MulP 1.9937 1.9937 sum 3.9874 17 C MulP 1.9995 1.9995 sum 3.9989 18 C MulP 1.9928 1.9928 sum 3.9857 19 C MulP 2.0068 2.0068 sum 4.0137 20 C MulP 2.0062 2.0062 sum 4.0124 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -88.053364029870 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0028 2.0028 sum 4.0056 2 C MulP 1.9977 1.9977 sum 3.9954 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 1.9997 1.9997 sum 3.9993 5 C MulP 1.9979 1.9979 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9983 1.9983 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0065 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0009 15 C MulP 1.9980 1.9980 sum 3.9961 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0064 18 C MulP 1.9985 1.9985 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020592295209 Uele = -107.726799575835 dUele = 19.673435545964 NormRD = 3.683552051031 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0055 2 C MulP 1.9977 1.9977 sum 3.9953 3 C MulP 2.0001 2.0001 sum 4.0001 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9978 1.9978 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9982 1.9982 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0064 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0010 15 C MulP 1.9980 1.9980 sum 3.9960 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0063 18 C MulP 1.9984 1.9984 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -108.342196986096 dUele = 0.615397410261 NormRD = 3.610261734685 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0041 2 C MulP 1.9971 1.9971 sum 3.9941 3 C MulP 2.0008 2.0008 sum 4.0015 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9972 1.9972 sum 3.9944 6 C MulP 2.0009 2.0009 sum 4.0019 7 C MulP 1.9980 1.9980 sum 3.9960 8 C MulP 2.0031 2.0031 sum 4.0062 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 2.0006 2.0006 sum 4.0012 11 C MulP 2.0028 2.0028 sum 4.0055 12 C MulP 1.9981 1.9981 sum 3.9962 13 C MulP 2.0011 2.0011 sum 4.0021 14 C MulP 2.0011 2.0011 sum 4.0023 15 C MulP 1.9976 1.9976 sum 3.9951 16 C MulP 1.9974 1.9974 sum 3.9948 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9981 1.9981 sum 3.9962 19 C MulP 2.0011 2.0011 sum 4.0022 20 C MulP 2.0006 2.0006 sum 4.0012 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -120.031340833955 dUele = 11.689143847859 NormRD = 2.217938000585 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0043 2 C MulP 1.9968 1.9968 sum 3.9937 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0008 2.0008 sum 4.0015 5 C MulP 1.9970 1.9970 sum 3.9939 6 C MulP 2.0011 2.0011 sum 4.0022 7 C MulP 1.9977 1.9977 sum 3.9955 8 C MulP 2.0032 2.0032 sum 4.0065 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0007 2.0007 sum 4.0014 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9973 1.9973 sum 3.9946 16 C MulP 1.9973 1.9973 sum 3.9946 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9979 1.9979 sum 3.9958 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0017 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -127.641735312217 dUele = 7.610394478262 NormRD = 1.366717391593 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0019 2.0019 sum 4.0038 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0012 2.0012 sum 4.0023 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9964 1.9964 sum 3.9927 6 C MulP 2.0016 2.0016 sum 4.0032 7 C MulP 1.9977 1.9977 sum 3.9954 8 C MulP 2.0034 2.0034 sum 4.0067 9 C MulP 1.9978 1.9978 sum 3.9956 10 C MulP 2.0004 2.0004 sum 4.0007 11 C MulP 2.0030 2.0030 sum 4.0060 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0012 2.0012 sum 4.0024 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9969 1.9969 sum 3.9939 16 C MulP 1.9970 1.9970 sum 3.9940 17 C MulP 2.0022 2.0022 sum 4.0043 18 C MulP 1.9976 1.9976 sum 3.9952 19 C MulP 2.0015 2.0015 sum 4.0029 20 C MulP 1.9997 1.9997 sum 3.9994 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -142.115662249851 dUele = 14.473926937634 NormRD = 0.042899606996 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0054 2.0054 sum 4.0107 2 C MulP 1.9981 1.9981 sum 3.9961 3 C MulP 2.0008 2.0008 sum 4.0017 4 C MulP 2.0006 2.0006 sum 4.0011 5 C MulP 1.9982 1.9982 sum 3.9964 6 C MulP 1.9994 1.9994 sum 3.9988 7 C MulP 1.9971 1.9971 sum 3.9942 8 C MulP 2.0051 2.0051 sum 4.0102 9 C MulP 1.9963 1.9963 sum 3.9927 10 C MulP 2.0020 2.0020 sum 4.0039 11 C MulP 2.0037 2.0037 sum 4.0074 12 C MulP 1.9976 1.9976 sum 3.9952 13 C MulP 2.0021 2.0021 sum 4.0042 14 C MulP 2.0027 2.0027 sum 4.0055 15 C MulP 1.9981 1.9981 sum 3.9963 16 C MulP 1.9986 1.9986 sum 3.9972 17 C MulP 2.0053 2.0053 sum 4.0106 18 C MulP 1.9987 1.9987 sum 3.9975 19 C MulP 2.0021 2.0021 sum 4.0043 20 C MulP 2.0052 2.0052 sum 4.0105 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.865184200824 dUele = 1.749521950972 NormRD = 0.037412104498 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0010 2.0010 sum 4.0020 2 C MulP 1.9951 1.9951 sum 3.9903 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 1.9996 1.9996 sum 3.9992 5 C MulP 1.9958 1.9958 sum 3.9916 6 C MulP 2.0014 2.0014 sum 4.0027 7 C MulP 1.9973 1.9973 sum 3.9946 8 C MulP 2.0028 2.0028 sum 4.0057 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 1.9979 1.9979 sum 3.9958 11 C MulP 2.0033 2.0033 sum 4.0065 12 C MulP 1.9970 1.9970 sum 3.9940 13 C MulP 1.9991 1.9991 sum 3.9981 14 C MulP 1.9983 1.9983 sum 3.9966 15 C MulP 1.9957 1.9957 sum 3.9914 16 C MulP 1.9955 1.9955 sum 3.9910 17 C MulP 2.0013 2.0013 sum 4.0025 18 C MulP 1.9963 1.9963 sum 3.9925 19 C MulP 2.0001 2.0001 sum 4.0002 20 C MulP 1.9962 1.9962 sum 3.9924 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.926628074039 dUele = 0.061443873215 NormRD = 0.036835120840 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0042 2 C MulP 1.9967 1.9967 sum 3.9933 3 C MulP 2.0016 2.0016 sum 4.0033 4 C MulP 2.0023 2.0023 sum 4.0047 5 C MulP 1.9963 1.9963 sum 3.9927 6 C MulP 2.0027 2.0027 sum 4.0054 7 C MulP 1.9982 1.9982 sum 3.9964 8 C MulP 2.0039 2.0039 sum 4.0078 9 C MulP 1.9981 1.9981 sum 3.9962 10 C MulP 2.0030 2.0030 sum 4.0060 11 C MulP 2.0036 2.0036 sum 4.0072 12 C MulP 1.9985 1.9985 sum 3.9971 13 C MulP 2.0030 2.0030 sum 4.0060 14 C MulP 2.0033 2.0033 sum 4.0066 15 C MulP 1.9974 1.9974 sum 3.9948 16 C MulP 1.9971 1.9971 sum 3.9943 17 C MulP 2.0026 2.0026 sum 4.0052 18 C MulP 1.9980 1.9980 sum 3.9959 19 C MulP 2.0017 2.0017 sum 4.0034 20 C MulP 2.0010 2.0010 sum 4.0020 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.247969996269 dUele = 0.321341922229 NormRD = 0.014792027302 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0061 2 C MulP 1.9967 1.9967 sum 3.9934 3 C MulP 2.0006 2.0006 sum 4.0011 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9969 1.9969 sum 3.9938 6 C MulP 2.0000 2.0000 sum 4.0001 7 C MulP 1.9968 1.9968 sum 3.9937 8 C MulP 2.0036 2.0036 sum 4.0072 9 C MulP 1.9967 1.9967 sum 3.9934 10 C MulP 1.9990 1.9990 sum 3.9980 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9971 1.9971 sum 3.9942 13 C MulP 2.0006 2.0006 sum 4.0012 14 C MulP 2.0007 2.0007 sum 4.0014 15 C MulP 1.9969 1.9969 sum 3.9937 16 C MulP 1.9975 1.9975 sum 3.9951 17 C MulP 2.0033 2.0033 sum 4.0066 18 C MulP 1.9978 1.9978 sum 3.9956 19 C MulP 2.0019 2.0019 sum 4.0039 20 C MulP 2.0017 2.0017 sum 4.0035 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.303190909843 dUele = 0.055220913574 NormRD = 0.008385362226 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0062 2 C MulP 1.9968 1.9968 sum 3.9936 3 C MulP 2.0015 2.0015 sum 4.0031 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9971 1.9971 sum 3.9942 6 C MulP 2.0014 2.0014 sum 4.0029 7 C MulP 1.9978 1.9978 sum 3.9955 8 C MulP 2.0042 2.0042 sum 4.0083 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0014 2.0014 sum 4.0027 11 C MulP 2.0038 2.0038 sum 4.0076 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0012 2.0012 sum 4.0023 14 C MulP 2.0010 2.0010 sum 4.0020 15 C MulP 1.9971 1.9971 sum 3.9942 16 C MulP 1.9969 1.9969 sum 3.9937 17 C MulP 2.0028 2.0028 sum 4.0057 18 C MulP 1.9974 1.9974 sum 3.9949 19 C MulP 2.0006 2.0006 sum 4.0012 20 C MulP 2.0002 2.0002 sum 4.0004 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.319869271332 dUele = 0.016678361489 NormRD = 0.004868420896 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0026 2.0026 sum 4.0051 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9966 1.9966 sum 3.9932 6 C MulP 2.0009 2.0009 sum 4.0018 7 C MulP 1.9974 1.9974 sum 3.9948 8 C MulP 2.0038 2.0038 sum 4.0075 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0034 2.0034 sum 4.0068 12 C MulP 1.9977 1.9977 sum 3.9954 13 C MulP 2.0014 2.0014 sum 4.0028 14 C MulP 2.0016 2.0016 sum 4.0031 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0031 2.0031 sum 4.0061 18 C MulP 1.9977 1.9977 sum 3.9953 19 C MulP 2.0015 2.0015 sum 4.0031 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.321730663209 dUele = 0.001861391876 NormRD = 0.001934045002 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9965 1.9965 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9949 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9941 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0027 20 C MulP 2.0007 2.0007 sum 4.0014 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322066318314 dUele = 0.000335655106 NormRD = 0.000515124766 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9974 1.9974 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0025 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322356996975 dUele = 0.000290678661 NormRD = 0.000325733975 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0014 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322620302941 dUele = 0.000263305966 NormRD = 0.000141748706 Criterion = 0.000000001000 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322712597603 dUele = 0.000092294661 NormRD = 0.000062670848 Criterion = 0.000000001000 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322732331999 dUele = 0.000019734396 NormRD = 0.000007285201 Criterion = 0.000000001000 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322752341824 dUele = 0.000020009826 NormRD = 0.000008914976 Criterion = 0.000000001000 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755047099 dUele = 0.000002705275 NormRD = 0.000004656851 Criterion = 0.000000001000 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755269304 dUele = 0.000000222205 NormRD = 0.000000890574 Criterion = 0.000000001000 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755207575 dUele = 0.000000061729 NormRD = 0.000000389456 Criterion = 0.000000001000 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755142202 dUele = 0.000000065373 NormRD = 0.000000210598 Criterion = 0.000000001000 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755096201 dUele = 0.000000046001 NormRD = 0.000000059682 Criterion = 0.000000001000 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755077464 dUele = 0.000000018737 NormRD = 0.000000019169 Criterion = 0.000000001000 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755065224 dUele = 0.000000012240 NormRD = 0.000000011298 Criterion = 0.000000001000 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062609 dUele = 0.000000002616 NormRD = 0.000000003473 Criterion = 0.000000001000 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062198 dUele = 0.000000000411 NormRD = 0.000000001683 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00717797 Dx Dy Dz Total -0.00474383 0.00093405 0.00530537 Core -3993.44915033 29.99487369 -805.64591100 Electron 3993.44440650 -29.99393964 805.65121637 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -144.322755062198 Ukin = 219.148217549882 UH0 = -2843.055056298982 UH1 = 4.224145799984 Una = -152.295155346192 Unl = -22.485311765347 Uxc0 = -54.793347615045 Uxc1 = -54.793347615045 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962005 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 161.09704 Set_OLP_Kin = 7.85958 Set_Nonlocal = 16.70219 Set_ProExpn_VNA = 13.39066 Set_Hamiltonian = 8.18296 Poisson = 0.65468 diagonalization = 62.24956 Mixing_DM = 4.20258 Force = 5.39544 Total_Energy = 31.17643 Set_Aden_Grid = 0.22475 Set_Orbitals_Grid = 0.51006 Set_Density_Grid = 6.58382 RestartFileDFT = 0.00506 Mulliken_Charge = 0.02157 FFT(2D)_Density = 0.49350 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 169.449 0 169.449 readfile = 0 3.066 0 3.066 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.239 0 1.239 DFT = 0 161.097 0 161.097 *** In DFT *** Set_OLP_Kin = 0 7.860 0 7.860 Set_Nonlocal = 0 16.702 0 16.702 Set_ProExpn_VNA = 0 13.391 0 13.391 Set_Hamiltonian = 0 8.183 0 8.183 Poisson = 0 0.655 0 0.655 Diagonalization = 0 62.250 0 62.250 Mixing_DM = 0 4.203 0 4.203 Force = 0 5.395 0 5.395 Total_Energy = 0 31.176 0 31.176 Set_Aden_Grid = 0 0.225 0 0.225 Set_Orbitals_Grid = 0 0.510 0 0.510 Set_Density_Grid = 0 6.584 0 6.584 RestartFileDFT = 0 0.005 0 0.005 Mulliken_Charge = 0 0.022 0 0.022 FFT(2D)_Density = 0 0.494 0 0.494 Others = 0 3.444 0 3.444 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* p= 0 l= 0 Primitive= 2 Contracted= 1 p= 0 l= 1 Primitive= 2 Contracted= 1 p= 0 l= 2 Primitive= 0 Contracted= 0 p= 0 l= 3 Primitive= 0 Contracted= 0 p= 0 l= 4 Primitive= 0 Contracted= 0 p= 1 l= 0 Primitive= 2 Contracted= 1 p= 1 l= 1 Primitive= 2 Contracted= 1 p= 1 l= 2 Primitive= 0 Contracted= 0 p= 1 l= 3 Primitive= 0 Contracted= 0 p= 1 l= 4 Primitive= 0 Contracted= 0 automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.745140 0.000000 0.000000 0.000000 6.985140 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 7.329894 0.000000 (54) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species O were normally found. PAOs of species C were normally found. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53508 Num. of grids overlapping with atom 2 = 53508 ******************************************************* Orbital optimization SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.7519 3.7519 sum 7.5039 2 C MulP 1.2481 1.2481 sum 2.4961 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -4.628744758157 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0656 1.0656 sum 2.1311 2 C MulP 3.9344 3.9344 sum 7.8689 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001422209813 Uele = -5.398588554187 dUele = 0.769843796030 NormRD = 2.455872828571 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0666 1.0666 sum 2.1331 2 C MulP 3.9334 3.9334 sum 7.8669 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.391402711831 dUele = 0.007185842356 NormRD = 2.450554261104 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.7618 3.7618 sum 7.5236 2 C MulP 1.2382 1.2382 sum 2.4764 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.490939750695 dUele = 0.099537038864 NormRD = 0.765622637988 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.1716 2.1716 sum 4.3432 2 C MulP 2.8284 2.8284 sum 5.6568 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.592684427396 dUele = 0.898255323299 NormRD = 1.151028685846 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1917 3.1917 sum 6.3834 2 C MulP 1.8083 1.8083 sum 3.6166 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.829014590365 dUele = 0.236330162969 NormRD = 0.534743702833 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1247 3.1247 sum 6.2494 2 C MulP 1.8753 1.8753 sum 3.7506 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.820328657643 dUele = 0.008685932722 NormRD = 0.511609255143 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4597 3.4597 sum 6.9195 2 C MulP 1.5403 1.5403 sum 3.0805 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.137444944055 dUele = 0.317116286412 NormRD = 0.358991009569 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1568 3.1568 sum 6.3136 2 C MulP 1.8432 1.8432 sum 3.6864 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.008863340043 dUele = 0.128581604012 NormRD = 0.048594833483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1195 3.1195 sum 6.2390 2 C MulP 1.8805 1.8805 sum 3.7610 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.001935581804 dUele = 0.006927758239 NormRD = 0.015460106900 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1269 3.1269 sum 6.2538 2 C MulP 1.8731 1.8731 sum 3.7462 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006733134514 dUele = 0.004797552710 NormRD = 0.011196192434 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1233 3.1233 sum 6.2467 2 C MulP 1.8767 1.8767 sum 3.7533 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006107452784 dUele = 0.000625681730 NormRD = 0.007354543280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1174 3.1174 sum 6.2348 2 C MulP 1.8826 1.8826 sum 3.7652 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.005016651571 dUele = 0.001090801213 NormRD = 0.000804852042 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1167 3.1167 sum 6.2334 2 C MulP 1.8833 1.8833 sum 3.7666 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004856068880 dUele = 0.000160582691 NormRD = 0.000065997238 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846545420 dUele = 0.000009523460 NormRD = 0.000001303508 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004845906705 dUele = 0.000000638715 NormRD = 0.000000785962 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=17 L-SCF=17 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846228260 dUele = 0.000000321555 NormRD = 0.000000011544 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=18 L-SCF=18 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846221392 dUele = 0.000000006868 NormRD = 0.000000008925 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=19 L-SCF=19 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846224181 dUele = 0.000000002789 NormRD = 0.000000000008 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=20 L-SCF=20 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.113116622295 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.004846224178 dUele = 0.000000000002 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1411 3.1411 sum 6.2821 2 C MulP 1.8589 1.8589 sum 3.7179 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.976104157436 dUele = 0.028742066743 NormRD = 0.024654666173 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8949 2.8949 sum 5.7899 2 C MulP 2.1051 2.1051 sum 4.2101 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.895774568497 dUele = 0.080329588939 NormRD = 0.239201184233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8977 2.8977 sum 5.7954 2 C MulP 2.1023 2.1023 sum 4.2046 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042909742324 Uele = -4.896477176520 dUele = 0.000702608023 NormRD = 0.236397493503 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0092 3.0092 sum 6.0184 2 C MulP 1.9908 1.9908 sum 3.9816 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057918857519 Uele = -4.927868130049 dUele = 0.031390953529 NormRD = 0.120340114280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0785 3.0785 sum 6.1570 2 C MulP 1.9215 1.9215 sum 3.8430 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.950814482857 dUele = 0.022946352807 NormRD = 0.045583133837 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=26 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1070 3.1070 sum 6.2139 2 C MulP 1.8930 1.8930 sum 3.7861 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.961200809932 dUele = 0.010386327075 NormRD = 0.014184764190 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=27 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1153 3.1153 sum 6.2306 2 C MulP 1.8847 1.8847 sum 3.7694 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964384632873 dUele = 0.003183822941 NormRD = 0.004994465752 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=28 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1144 3.1144 sum 6.2288 2 C MulP 1.8856 1.8856 sum 3.7712 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964694802772 dUele = 0.000310169899 NormRD = 0.005196439963 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=29 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1187 3.1187 sum 6.2373 2 C MulP 1.8813 1.8813 sum 3.7627 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966248073670 dUele = 0.001553270898 NormRD = 0.000422843777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=30 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2380 2 C MulP 1.8810 1.8810 sum 3.7620 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966396914661 dUele = 0.000148840991 NormRD = 0.000025667861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=31 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403518519 dUele = 0.000006603858 NormRD = 0.000000470509 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=32 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403396937 dUele = 0.000000121582 NormRD = 0.000000051464 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=33 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403407336 dUele = 0.000000010399 NormRD = 0.000000000773 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=34 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.080573572700 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.966403407513 dUele = 0.000000000177 NormRD = 0.000000000030 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1497 3.1497 sum 6.2993 2 C MulP 1.8503 1.8503 sum 3.7007 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.933238221687 dUele = 0.033165185827 NormRD = 0.030946448634 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8372 2.8372 sum 5.6744 2 C MulP 2.1628 2.1628 sum 4.3256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.836423070362 dUele = 0.096815151324 NormRD = 0.301229913902 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8408 2.8408 sum 5.6816 2 C MulP 2.1592 2.1592 sum 4.3184 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.041953435711 Uele = -4.837260398398 dUele = 0.000837328036 NormRD = 0.297618211413 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=38 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9831 2.9831 sum 5.9662 2 C MulP 2.0169 2.0169 sum 4.0338 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.056673460310 Uele = -4.874504688924 dUele = 0.037244290525 NormRD = 0.151678458110 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=39 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0702 3.0702 sum 6.1404 2 C MulP 1.9298 1.9298 sum 3.8596 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.902352965227 dUele = 0.027848276304 NormRD = 0.058503243919 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=40 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1062 3.1062 sum 6.2125 2 C MulP 1.8938 1.8938 sum 3.7875 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.915356282683 dUele = 0.013003317455 NormRD = 0.018854016511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=41 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1170 3.1170 sum 6.2340 2 C MulP 1.8830 1.8830 sum 3.7660 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919472445063 dUele = 0.004116162380 NormRD = 0.006965563842 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=42 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1150 3.1150 sum 6.2301 2 C MulP 1.8850 1.8850 sum 3.7699 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919547762126 dUele = 0.000075317064 NormRD = 0.007970238075 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=43 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1219 3.1219 sum 6.2437 2 C MulP 1.8781 1.8781 sum 3.7563 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922086861958 dUele = 0.002539099832 NormRD = 0.000361807999 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=44 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1221 3.1221 sum 6.2443 2 C MulP 1.8779 1.8779 sum 3.7557 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922206755885 dUele = 0.000119893927 NormRD = 0.000039582286 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=45 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922216149138 dUele = 0.000009393253 NormRD = 0.000001088932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=46 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215951066 dUele = 0.000000198073 NormRD = 0.000000070036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=47 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215968169 dUele = 0.000000017104 NormRD = 0.000000001136 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=48 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.050314053234 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.922215967940 dUele = 0.000000000230 NormRD = 0.000000000041 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1484 3.1484 sum 6.2968 2 C MulP 1.8516 1.8516 sum 3.7032 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.896980436797 dUele = 0.025235531143 NormRD = 0.026522620777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=50 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8870 2.8870 sum 5.7741 2 C MulP 2.1130 2.1130 sum 4.2259 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.814452772522 dUele = 0.082527664274 NormRD = 0.253736066288 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=51 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8900 2.8900 sum 5.7799 2 C MulP 2.1100 2.1100 sum 4.2201 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042883161542 Uele = -4.815185863092 dUele = 0.000733090569 NormRD = 0.250760156993 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=52 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0084 3.0084 sum 6.0167 2 C MulP 1.9916 1.9916 sum 3.9833 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057922364968 Uele = -4.848059306295 dUele = 0.032873443203 NormRD = 0.127775564140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=53 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0816 3.0816 sum 6.1633 2 C MulP 1.9184 1.9184 sum 3.8367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.872238464433 dUele = 0.024179158138 NormRD = 0.048712588420 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=54 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1119 3.1119 sum 6.2238 2 C MulP 1.8881 1.8881 sum 3.7762 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.883289787034 dUele = 0.011051322601 NormRD = 0.015307730209 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=55 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1208 3.1208 sum 6.2416 2 C MulP 1.8792 1.8792 sum 3.7584 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886705191083 dUele = 0.003415404049 NormRD = 0.005426341682 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=56 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1199 3.1199 sum 6.2398 2 C MulP 1.8801 1.8801 sum 3.7602 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886865748929 dUele = 0.000160557846 NormRD = 0.005610294402 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=57 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1248 3.1248 sum 6.2495 2 C MulP 1.8752 1.8752 sum 3.7505 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888722219779 dUele = 0.001856470849 NormRD = 0.000161980860 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=58 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2498 2 C MulP 1.8751 1.8751 sum 3.7502 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774204124 dUele = 0.000051984345 NormRD = 0.000007232300 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=59 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774880842 dUele = 0.000000676718 NormRD = 0.000000722968 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=60 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774683466 dUele = 0.000000197376 NormRD = 0.000000061425 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=61 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774691044 dUele = 0.000000007578 NormRD = 0.000000000649 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=62 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.032047053955 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.888774690946 dUele = 0.000000000098 NormRD = 0.000000000004 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=63 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2937 2 C MulP 1.8531 1.8531 sum 3.7063 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.869490135021 dUele = 0.019284555925 NormRD = 0.022247753326 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=64 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9327 2.9327 sum 5.8654 2 C MulP 2.0673 2.0673 sum 4.1346 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.800414736319 dUele = 0.069075398703 NormRD = 0.209354182328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=65 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9350 2.9350 sum 5.8701 2 C MulP 2.0650 2.0650 sum 4.1299 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.043913073966 Uele = -4.801040378487 dUele = 0.000625642168 NormRD = 0.206956720737 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=66 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0317 3.0317 sum 6.0633 2 C MulP 1.9683 1.9683 sum 3.9367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.059255390862 Uele = -4.829434672224 dUele = 0.028394293737 NormRD = 0.105307929772 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=67 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0921 3.0921 sum 6.1842 2 C MulP 1.9079 1.9079 sum 3.8158 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.849981227410 dUele = 0.020546555186 NormRD = 0.039572440371 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=68 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1169 3.1169 sum 6.2338 2 C MulP 1.8831 1.8831 sum 3.7662 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.859145965960 dUele = 0.009164738550 NormRD = 0.012098820268 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=69 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1241 3.1241 sum 6.2481 2 C MulP 1.8759 1.8759 sum 3.7519 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.861904451759 dUele = 0.002758485799 NormRD = 0.004110555101 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=70 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1239 3.1239 sum 6.2478 2 C MulP 1.8761 1.8761 sum 3.7522 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.862107689171 dUele = 0.000203237413 NormRD = 0.003789950815 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=71 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1271 3.1271 sum 6.2543 2 C MulP 1.8729 1.8729 sum 3.7457 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863387842947 dUele = 0.001280153775 NormRD = 0.000118638889 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=72 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1272 3.1272 sum 6.2545 2 C MulP 1.8728 1.8728 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863413053808 dUele = 0.000025210862 NormRD = 0.000021271834 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=73 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419765700 dUele = 0.000006711891 NormRD = 0.000000496397 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=74 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419598390 dUele = 0.000000167310 NormRD = 0.000000047330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=75 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419602135 dUele = 0.000000003746 NormRD = 0.000000000275 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=76 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.020751408221 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.863419601998 dUele = 0.000000000137 NormRD = 0.000000000010 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=77 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2909 2 C MulP 1.8545 1.8545 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.848494445854 dUele = 0.014925156144 NormRD = 0.018486391031 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=78 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9712 2.9712 sum 5.9424 2 C MulP 2.0288 2.0288 sum 4.0576 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.791169295113 dUele = 0.057325150740 NormRD = 0.171392596421 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=79 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9730 2.9730 sum 5.9461 2 C MulP 2.0270 2.0270 sum 4.0539 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.044928402878 Uele = -4.791695555968 dUele = 0.000526260855 NormRD = 0.169474466159 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=80 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0514 3.0514 sum 6.1029 2 C MulP 1.9486 1.9486 sum 3.8971 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060535881312 Uele = -4.815908099529 dUele = 0.024212543560 NormRD = 0.086052642583 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=81 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1009 3.1009 sum 6.2019 2 C MulP 1.8991 1.8991 sum 3.7981 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.833172981322 dUele = 0.017264881794 NormRD = 0.031849659067 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=82 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1210 3.1210 sum 6.2421 2 C MulP 1.8790 1.8790 sum 3.7579 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.840688793587 dUele = 0.007515812264 NormRD = 0.009479351144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=83 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1268 3.1268 sum 6.2535 2 C MulP 1.8732 1.8732 sum 3.7465 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.842892725240 dUele = 0.002203931653 NormRD = 0.003093977405 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=84 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1270 3.1270 sum 6.2540 2 C MulP 1.8730 1.8730 sum 3.7460 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843103847992 dUele = 0.000211122752 NormRD = 0.002515058954 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=85 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1291 3.1291 sum 6.2581 2 C MulP 1.8709 1.8709 sum 3.7419 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843945889985 dUele = 0.000842041993 NormRD = 0.000163969950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843986663485 dUele = 0.000040773500 NormRD = 0.000015734396 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991606200 dUele = 0.000004942715 NormRD = 0.000000334003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=88 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991472670 dUele = 0.000000133530 NormRD = 0.000000032786 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=89 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474673 dUele = 0.000000002003 NormRD = 0.000000000415 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=90 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474531 dUele = 0.000000000142 NormRD = 0.000000000006 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.13402503 Dx Dy Dz Total 1.13402503 0.00000000 0.00000000 Core 30.74052351 0.00000000 0.00000000 Electron -29.60649848 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.843991474531 Ukin = 14.063275510979 UH0 = -26.457650043134 UH1 = 0.098736840670 Una = -15.440896576666 Unl = 3.273791626418 Uxc0 = -2.674541995206 Uxc1 = -2.674541995206 Ucore = 7.937658735000 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.874167897146 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 12.81351 Set_OLP_Kin = 0.04203 Set_Nonlocal = 0.05062 Set_ProExpn_VNA = 0.12796 Set_Hamiltonian = 10.08173 Poisson = 1.35641 diagonalization = 0.02704 Mixing_DM = 0.00257 Force = 0.15985 Total_Energy = 0.20605 Set_Aden_Grid = 0.01838 Set_Orbitals_Grid = 0.09991 Set_Density_Grid = 0.59697 RestartFileDFT = 0.00069 Mulliken_Charge = 0.00677 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1054 -0.0000 0.0000 -0.1718 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4942 0.0000 -0.0000 0.1724 -0.0000 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53500 Num. of grids overlapping with atom 2 = 53500 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Solving the eigenvalue problem... 1 O MulP 3.6525 3.6525 sum 7.3049 2 C MulP 1.3475 1.3475 sum 2.6951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -4.856810346438 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.2978 1.2978 sum 2.5956 2 C MulP 3.7022 3.7022 sum 7.4044 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.051260142041 Uele = -5.100921065904 dUele = 0.244110719466 NormRD = 2.202839160029 Criterion = 0.000000001000 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.4363 1.4363 sum 2.8727 2 C MulP 3.5637 3.5637 sum 7.1273 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.216695890224 Uele = -4.982098064277 dUele = 0.118823001627 NormRD = 1.924740261535 Criterion = 0.000000001000 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3962 3.3962 sum 6.7924 2 C MulP 1.6038 1.6038 sum 3.2076 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.228412643405 Uele = -5.420741486580 dUele = 0.438643422304 NormRD = 0.435928940227 Criterion = 0.000000001000 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0559 3.0559 sum 6.1117 2 C MulP 1.9441 1.9441 sum 3.8883 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.171838634022 dUele = 0.248902852558 NormRD = 0.398035013756 Criterion = 0.000000001000 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2025 3.2025 sum 6.4049 2 C MulP 1.7975 1.7975 sum 3.5951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.285908312150 dUele = 0.114069678128 NormRD = 0.223044642309 Criterion = 0.000000001000 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0740 3.0740 sum 6.1479 2 C MulP 1.9260 1.9260 sum 3.8521 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.223271155029 dUele = 0.062637157120 NormRD = 0.213148593337 Criterion = 0.000000001000 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1638 3.1638 sum 6.3275 2 C MulP 1.8362 1.8362 sum 3.6725 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.299667840117 dUele = 0.076396685088 NormRD = 0.072747660233 Criterion = 0.000000001000 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1171 3.1171 sum 6.2341 2 C MulP 1.8829 1.8829 sum 3.7659 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.295300530879 dUele = 0.004367309238 NormRD = 0.026072099143 Criterion = 0.000000001000 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1368 3.1368 sum 6.2737 2 C MulP 1.8632 1.8632 sum 3.7263 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308054936162 dUele = 0.012754405282 NormRD = 0.000689270974 Criterion = 0.000000001000 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308404336605 dUele = 0.000349400443 NormRD = 0.000036198762 Criterion = 0.000000001000 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308405651832 dUele = 0.000001315227 NormRD = 0.000014163922 Criterion = 0.000000001000 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308400959156 dUele = 0.000004692676 NormRD = 0.000000321010 Criterion = 0.000000001000 ******************* MD= 2 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401063464 dUele = 0.000000104308 NormRD = 0.000000008214 Criterion = 0.000000001000 ******************* MD= 2 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059034 dUele = 0.000000004430 NormRD = 0.000000001305 Criterion = 0.000000001000 ******************* MD= 2 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059728 dUele = 0.000000000694 NormRD = 0.000000000005 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.67610652 Dx Dy Dz Total 0.67610652 -0.00000000 0.00000000 Core 31.74584038 -0.00000000 0.00000000 Electron -31.06973386 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -5.308401059728 Ukin = 14.120132020529 UH0 = -27.476025323880 UH1 = 0.108418252514 Una = -15.676014746284 Unl = 3.249527838519 Uxc0 = -2.702747206989 Uxc1 = -2.702747206989 Ucore = 9.145268240731 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.934188131848 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 2.61817 Set_OLP_Kin = 0.03771 Set_Nonlocal = 0.05087 Set_ProExpn_VNA = 0.12824 Set_Hamiltonian = 1.60723 Poisson = 0.22809 diagonalization = 0.00492 Mixing_DM = 0.00051 Force = 0.16800 Total_Energy = 0.18456 Set_Aden_Grid = 0.01646 Set_Orbitals_Grid = 0.06803 Set_Density_Grid = 0.11155 RestartFileDFT = 0.00268 Mulliken_Charge = 0.00119 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 -0.1087 -0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 0.1095 0.0000 -0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 3 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53608 Num. of grids overlapping with atom 2 = 53632 ******************************************************* Orbital optimization SCF calculation at MD = 3 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.5382 3.5382 sum 7.0765 2 C MulP 1.4618 1.4618 sum 2.9235 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.091647774328 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.7073 1.7073 sum 3.4146 2 C MulP 3.2927 3.2927 sum 6.5854 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.076432770574 Uele = -5.221522391324 dUele = 0.129874616996 NormRD = 1.710268398872 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.0746 2.0746 sum 4.1492 2 C MulP 2.9254 2.9254 sum 5.8508 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.166331596030 Uele = -5.262682394125 dUele = 0.041160002801 NormRD = 1.257343388940 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0364 3.0364 sum 6.0728 2 C MulP 1.9636 1.9636 sum 3.9272 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.177105152346 Uele = -5.635471087775 dUele = 0.372788693649 NormRD = 0.310111482932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1307 3.1307 sum 6.2614 2 C MulP 1.8693 1.8693 sum 3.7386 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.710196997842 dUele = 0.074725910067 NormRD = 0.203078889950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1501 3.1501 sum 6.3002 2 C MulP 1.8499 1.8499 sum 3.6998 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.731585025742 dUele = 0.021388027900 NormRD = 0.131388771986 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1429 3.1429 sum 6.2858 2 C MulP 1.8571 1.8571 sum 3.7142 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.730014551120 dUele = 0.001570474622 NormRD = 0.092086800456 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1882 3.1882 sum 6.3764 2 C MulP 1.8118 1.8118 sum 3.6236 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.782504421893 dUele = 0.052489870772 NormRD = 0.054714891146 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1348 3.1348 sum 6.2697 2 C MulP 1.8652 1.8652 sum 3.7303 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.737152685047 dUele = 0.045351736846 NormRD = 0.017179940858 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2931 2 C MulP 1.8534 1.8534 sum 3.7069 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747846840778 dUele = 0.010694155730 NormRD = 0.000275423345 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747843238144 dUele = 0.000003602633 NormRD = 0.000033803738 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747839309142 dUele = 0.000003929003 NormRD = 0.000010903227 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836183503 dUele = 0.000003125639 NormRD = 0.000000217971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836203608 dUele = 0.000000020105 NormRD = 0.000000004790 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836200663 dUele = 0.000000002945 NormRD = 0.000000000056 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.426627733651 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200640 dUele = 0.000000000023 NormRD = 0.000000000001 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=17 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1445 3.1445 sum 6.2891 2 C MulP 1.8555 1.8555 sum 3.7109 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.729697811769 dUele = 0.018138388870 NormRD = 0.003296085343 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=18 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.732270789338 dUele = 0.002572977568 NormRD = 0.006216492361 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=19 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105137343418 Uele = -5.732252303308 dUele = 0.000018486029 NormRD = 0.006186858053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=20 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1482 3.1482 sum 6.2964 2 C MulP 1.8518 1.8518 sum 3.7036 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140151526351 Uele = -5.730319591789 dUele = 0.001932711520 NormRD = 0.003092382695 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2933 2 C MulP 1.8534 1.8534 sum 3.7067 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.729041133800 dUele = 0.001278457989 NormRD = 0.001068965352 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2921 2 C MulP 1.8540 1.8540 sum 3.7079 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728570049458 dUele = 0.000471084342 NormRD = 0.000404592333 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1459 3.1459 sum 6.2918 2 C MulP 1.8541 1.8541 sum 3.7082 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728467563597 dUele = 0.000102485861 NormRD = 0.000285493991 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728638594156 dUele = 0.000171030559 NormRD = 0.000217387945 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499959426 dUele = 0.000138634730 NormRD = 0.000000295866 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=26 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499830749 dUele = 0.000000128677 NormRD = 0.000000007369 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=27 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499825579 dUele = 0.000000005170 NormRD = 0.000000000140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=28 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.379666058346 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825687 dUele = 0.000000000108 NormRD = 0.000000000036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=29 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1441 3.1441 sum 6.2882 2 C MulP 1.8559 1.8559 sum 3.7118 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.709634400515 dUele = 0.018865425172 NormRD = 0.003296564378 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=30 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.711414254411 dUele = 0.001779853896 NormRD = 0.005567110018 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=31 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105216382791 Uele = -5.711397748027 dUele = 0.000016506384 NormRD = 0.005540591330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=32 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1474 3.1474 sum 6.2948 2 C MulP 1.8526 1.8526 sum 3.7052 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140370899160 Uele = -5.709670591798 dUele = 0.001727156229 NormRD = 0.002772733573 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=33 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708530132653 dUele = 0.001140459145 NormRD = 0.000978447391 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=34 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1454 3.1454 sum 6.2909 2 C MulP 1.8546 1.8546 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708111374523 dUele = 0.000418758130 NormRD = 0.000410483861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708024995513 dUele = 0.000086379011 NormRD = 0.000304009264 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2910 2 C MulP 1.8545 1.8545 sum 3.7090 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708262492147 dUele = 0.000237496634 NormRD = 0.000305283511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068554444 dUele = 0.000193937703 NormRD = 0.000000569929 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=38 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068204804 dUele = 0.000000349639 NormRD = 0.000000007317 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=39 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068208819 dUele = 0.000000004015 NormRD = 0.000000000565 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=40 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.333812737220 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000377 NormRD = 0.000000000012 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=41 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1437 3.1437 sum 6.2875 2 C MulP 1.8563 1.8563 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.688391470575 dUele = 0.019676738621 NormRD = 0.003298349328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=42 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.689160380928 dUele = 0.000768910354 NormRD = 0.004711838673 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=43 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105500024400 Uele = -5.689146481356 dUele = 0.000013899573 NormRD = 0.004689454520 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=44 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1465 3.1465 sum 6.2930 2 C MulP 1.8535 1.8535 sum 3.7070 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140983962642 Uele = -5.687688038133 dUele = 0.001458443222 NormRD = 0.002352628637 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=45 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686728834953 dUele = 0.000959203180 NormRD = 0.000864538233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=46 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1449 3.1449 sum 6.2897 2 C MulP 1.8551 1.8551 sum 3.7103 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686379158593 dUele = 0.000349676360 NormRD = 0.000419280407 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=47 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1448 3.1448 sum 6.2895 2 C MulP 1.8552 1.8552 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686315064406 dUele = 0.000064094187 NormRD = 0.000324498009 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=48 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1451 3.1451 sum 6.2901 2 C MulP 1.8549 1.8549 sum 3.7099 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686654097125 dUele = 0.000339032719 NormRD = 0.000445891608 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372786480 dUele = 0.000281310644 NormRD = 0.000000953733 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=50 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372159947 dUele = 0.000000626533 NormRD = 0.000000033281 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=51 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372180984 dUele = 0.000000021037 NormRD = 0.000000000234 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=52 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.289250081805 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181098 dUele = 0.000000000114 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=53 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1435 3.1435 sum 6.2869 2 C MulP 1.8565 1.8565 sum 3.7131 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665789856006 dUele = 0.020582325092 NormRD = 0.003310436803 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=54 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2939 2 C MulP 1.8531 1.8531 sum 3.7061 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665245025604 dUele = 0.000544830402 NormRD = 0.003571305266 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=55 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2938 2 C MulP 1.8531 1.8531 sum 3.7062 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.106616827235 Uele = -5.665234617109 dUele = 0.000010408496 NormRD = 0.003554517490 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=56 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1456 3.1456 sum 6.2911 2 C MulP 1.8544 1.8544 sum 3.7089 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.143133859069 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383379 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=57 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1446 3.1446 sum 6.2893 2 C MulP 1.8554 1.8554 sum 3.7107 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663413552971 dUele = 0.000717242782 NormRD = 0.000727165280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=58 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1443 3.1443 sum 6.2886 2 C MulP 1.8557 1.8557 sum 3.7114 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663157647848 dUele = 0.000255905123 NormRD = 0.000431780480 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=59 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2885 2 C MulP 1.8558 1.8558 sum 3.7115 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663127369532 dUele = 0.000030278316 NormRD = 0.000343005483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=60 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2894 2 C MulP 1.8553 1.8553 sum 3.7106 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663590996945 dUele = 0.000463627413 NormRD = 0.000621534197 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=61 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663202798463 dUele = 0.000388198482 NormRD = 0.000001375760 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=62 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201874258 dUele = 0.000000924205 NormRD = 0.000000062765 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=63 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201913170 dUele = 0.000000038912 NormRD = 0.000000001898 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=64 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201914300 dUele = 0.000000001129 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=65 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.246211675795 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=66 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1433 3.1433 sum 6.2866 2 C MulP 1.8567 1.8567 sum 3.7134 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.641614119019 dUele = 0.021587795279 NormRD = 0.003354960099 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=67 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001599040933 Uele = -5.639321181796 dUele = 0.002292937223 NormRD = 0.002053457971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=68 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.114899454949 Uele = -5.639312178663 dUele = 0.000009003134 NormRD = 0.002039119053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=69 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1444 3.1444 sum 6.2889 2 C MulP 1.8556 1.8556 sum 3.7111 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.158203938366 Uele = -5.638670534659 dUele = 0.000641644004 NormRD = 0.001066842647 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=70 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1439 3.1439 sum 6.2879 2 C MulP 1.8561 1.8561 sum 3.7121 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638286648426 dUele = 0.000383886233 NormRD = 0.000588606667 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=71 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638177990156 dUele = 0.000108658271 NormRD = 0.000422217153 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=72 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638218744607 dUele = 0.000040754451 NormRD = 0.000305982351 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=73 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1436 3.1436 sum 6.2872 2 C MulP 1.8564 1.8564 sum 3.7128 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638172469655 dUele = 0.000046274952 NormRD = 0.000199843643 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=74 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638297244661 dUele = 0.000124775006 NormRD = 0.000002795777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=75 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295435146 dUele = 0.000001809515 NormRD = 0.000000035346 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=76 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295457798 dUele = 0.000000022652 NormRD = 0.000000000876 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=77 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295458316 dUele = 0.000000000519 NormRD = 0.000000000004 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.35410783 Dx Dy Dz Total 0.35410783 0.00000000 -0.00000000 Core 32.43205046 0.00000000 -0.00000000 Electron -32.07794263 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 3 ******************************************************* Uele = -5.638295458316 Ukin = 14.346850552717 UH0 = -28.290711366742 UH1 = 0.109180652485 Una = -16.057280549792 Unl = 3.209219921413 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462448 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050580 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 3 ******************************************************* DFT in total = 10.66629 Set_OLP_Kin = 0.03734 Set_Nonlocal = 0.05027 Set_ProExpn_VNA = 0.12715 Set_Hamiltonian = 8.26913 Poisson = 1.14562 diagonalization = 0.02354 Mixing_DM = 0.00171 Force = 0.15918 Total_Energy = 0.18287 Set_Aden_Grid = 0.01648 Set_Orbitals_Grid = 0.09771 Set_Density_Grid = 0.51924 RestartFileDFT = 0.00072 Mulliken_Charge = 0.00511 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123007 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 0.0249 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 -0.0264 -0.0000 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 33.250 0 33.250 readfile = 0 6.447 0 6.447 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.432 0 0.432 DFT = 0 26.098 0 26.098 *** In DFT *** Set_OLP_Kin = 0 0.117 0 0.117 Set_Nonlocal = 0 0.152 0 0.152 Set_ProExpn_VNA = 0 0.383 0 0.383 Set_Hamiltonian = 0 19.958 0 19.958 Poisson = 0 2.730 0 2.730 Diagonalization = 0 0.055 0 0.055 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.487 0 0.487 Total_Energy = 0 0.573 0 0.573 Set_Aden_Grid = 0 0.051 0 0.051 Set_Orbitals_Grid = 0 0.266 0 0.266 Set_Density_Grid = 0 1.228 0 1.228 RestartFileDFT = 0 0.004 0 0.004 Mulliken_Charge = 0 0.013 0 0.013 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.075 0 0.075 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 11.513520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 11.895558 0.000000 0.000000 (96) B = 0.000000 9.912965 0.000000 (80) C = 0.000000 0.000000 9.912965 (80) Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Cr were normally found. VPSs of species Cr were normally found. Cr_CA13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Required cutoff energy (Ryd) for 3D-grids = 180.0000 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 Num. of grids of a-, b-, and c-axes = 96, 80, 80 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 |gtv_a| = 0.234159840592 |gtv_b| = 0.234159840592 |gtv_c| = 0.234159840592 Num. of grids overlapping with atom 1 = 167056 Num. of grids overlapping with atom 2 = 167056 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... Assertion failed in file src/mpid/ch3/src/ch3u_buffer.c at line 77: FALSE memcpy argument memory ranges overlap, dst_=0x1004a41c620 src_=0x1004a41c620 len_=160 internal ABORT - process 0 real 3m44.819s user 0m0.029s sys 0m0.069s + '[' -r runtest.result ']' + cat runtest.result + popd + module unload mpi/mpich-ppc64le 1 input_example/Benzene.dat Elapsed time(s)= 16.33 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 169.45 diff Utot= 0.000000000002 diff Force= 0.000000000003 3 input_example/CO.dat Elapsed time(s)= 33.25 diff Utot= 0.000000000000 diff Force= 0.000000000012 ~/build/BUILD/openmx3.8 ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/mpich-ppc64le + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=X01vZHVsZVRhYmxlXz17WyJNVHZlcnNpb24iXT0zLFsiY19yZWJ1aWxkVGltZSJdPWZhbHNlLFsiY19zaG9ydFRpbWUiXT1mYWxzZSxkZXB0aFQ9e30sZmFtaWx5PXt9LG1UPXt9LG1wYXRoQT17Ii9ldGMvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eCIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZSIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hh;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ unset LD_LIBRARY_PATH ++ unset __LMOD_REF_COUNT_LOADEDMODULES ++ unset LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset MPI_BIN ++ unset MPI_COMPILER ++ unset MPI_FORTRAN_MOD_DIR ++ unset MPI_HOME ++ unset MPI_INCLUDE ++ unset MPI_LIB ++ unset MPI_MAN ++ unset MPI_PYTHON2_SITEARCH ++ unset MPI_PYTHON3_SITEARCH ++ unset MPI_PYTHON_SITEARCH ++ unset MPI_SUFFIX ++ unset MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset __LMOD_REF_COUNT__LMFILES_ ++ unset _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh + eval + for mpi in mpich openmpi + module load mpi/openmpi-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/openmpi-ppc64le + eval '__LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:1;' export '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' 'LD_LIBRARY_PATH=/usr/lib64/openmpi/lib;' export 'LD_LIBRARY_PATH;' '__LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-ppc64le:1;' export '__LMOD_REF_COUNT_LOADEDMODULES;' 'LOADEDMODULES=mpi/openmpi-ppc64le;' export 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/man/openmpi-ppc64le:1\;/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/man/openmpi-ppc64le:/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' 'MPI_BIN=/usr/lib64/openmpi/bin;' export 'MPI_BIN;' 'MPI_COMPILER=openmpi-ppc64le;' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/openmpi;' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME=/usr/lib64/openmpi;' export 'MPI_HOME;' 'MPI_INCLUDE=/usr/include/openmpi-ppc64le;' export 'MPI_INCLUDE;' 'MPI_LIB=/usr/lib64/openmpi/lib;' export 'MPI_LIB;' 'MPI_MAN=/usr/share/man/openmpi-ppc64le;' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi;' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/openmpi;' export 'MPI_PYTHON3_SITEARCH;' 'MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi;' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX=_openmpi;' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG=/etc/openmpi-ppc64le;' export 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/usr/lib64/openmpi/bin:1\;/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/usr/lib64/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig:1\;/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' '__LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le:1;' export '__LMOD_REF_COUNT__LMFILES_;' '_LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le;' export '_LMFILES_;' '_ModuleTable001_=X01vZHVsZVRhYmxlXz17WyJNVHZlcnNpb24iXT0zLFsiY19yZWJ1aWxkVGltZSJdPWZhbHNlLFsiY19zaG9ydFRpbWUiXT1mYWxzZSxkZXB0aFQ9e30sZmFtaWx5PXt9LG1UPXttcGk9e1siZm4iXT0iL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9tcGkvb3Blbm1waS1wcGM2NGxlIixbImZ1bGxOYW1lIl09Im1waS9vcGVubXBpLXBwYzY0bGUiLFsibG9hZE9yZGVyIl09MSxwcm9wVD17fSxbInN0YWNrRGVwdGgiXT0wLFsic3RhdHVzIl09ImFjdGl2ZSIsWyJ1c2VyTmFtZSJdPSJtcGkvb3Blbm1waS1wcGM2NGxlIix9LH0sbXBhdGhBPXsiL2V0Yy9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4IiwiL3Vzci9z;' export '_ModuleTable001_;' '_ModuleTable002_=aGFyZS9tb2R1bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ==;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ __LMOD_REF_COUNT_LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:1 ++ export __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ LD_LIBRARY_PATH=/usr/lib64/openmpi/lib ++ export LD_LIBRARY_PATH ++ __LMOD_REF_COUNT_LOADEDMODULES=mpi/openmpi-ppc64le:1 ++ export __LMOD_REF_COUNT_LOADEDMODULES ++ LOADEDMODULES=mpi/openmpi-ppc64le ++ export LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH='/usr/share/man/openmpi-ppc64le:1;/usr/share/lmod/lmod/share/man:1' ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/man/openmpi-ppc64le:/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ MPI_BIN=/usr/lib64/openmpi/bin ++ export MPI_BIN ++ MPI_COMPILER=openmpi-ppc64le ++ export MPI_COMPILER ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/openmpi ++ export MPI_FORTRAN_MOD_DIR ++ MPI_HOME=/usr/lib64/openmpi ++ export MPI_HOME ++ MPI_INCLUDE=/usr/include/openmpi-ppc64le ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/openmpi/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/openmpi-ppc64le ++ export MPI_MAN ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON2_SITEARCH ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.7/site-packages/openmpi ++ export MPI_PYTHON3_SITEARCH ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_openmpi ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/openmpi-ppc64le ++ export MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/usr/lib64/openmpi/bin:1;/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ~/build/BUILD/openmx3.8/openmpi ~/build/BUILD/openmx3.8 ++ PATH=/usr/lib64/openmpi/bin:/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/openmpi/lib/pkgconfig:1;/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ __LMOD_REF_COUNT__LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le:1 ++ export __LMOD_REF_COUNT__LMFILES_ ++ _LMFILES_=/usr/share/modulefiles/mpi/openmpi-ppc64le ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=aGFyZS9tb2R1bGVmaWxlcy9Db3JlIiwiL3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfSxbInN5c3RlbUJhc2VNUEFUSCJdPSIvZXRjL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eDovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmU6L3Vzci9zaGFyZS9sbW9kL2xtb2QvbW9kdWxlZmlsZXMvQ29yZSIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh + eval + pushd openmpi + cp -pr ../work/Al-Si111_ESM.dat ../work/C2H4_NEB.dat ../work/C60.dat ../work/C60_DC.dat ../work/C60_LO.dat ../work/CG15c_DC.dat ../work/Cafcc_FS.dat ../work/Cdia.dat ../work/CoO_NC.dat ../work/Cr2_CNC.dat ../work/Crys-NiO.dat ../work/DFT-D3 ../work/DIA216_DC.dat ../work/DIA512-1.dat ../work/DIA512_DC.dat ../work/DIA64_Band.dat ../work/DIA64_DC.dat ../work/DIA8-VA.dat ../work/DIA8.dat ../work/DIA8_DC.dat ../work/Doped_NT.dat ../work/DosMain ../work/Fe2.dat ../work/FeO+U.dat ../work/FeO_NC.dat ../work/Febcc2.dat ../work/GaAs.dat ../work/Gly_NH.dat ../work/Gly_VS.dat ../work/Graphite_STM.dat ../work/H2-075.dat ../work/H2O.dat ../work/MCCN.dat ../work/Methane.dat ../work/Methane2.dat ../work/Methane_OO.dat ../work/Mn12.dat ../work/MnO_NC.dat ../work/Mnfcc-EvsLC.dat ../work/Mol_MnO_NC.dat ../work/NaCl.dat ../work/NaCl_FC.dat ../work/NdCo5_4f+U.dat ../work/NdCo5_4f.dat ../work/NdCo5_OC.dat ../work/NiO_NC.dat ../work/Nitro_Benzene.dat ../work/OpticalConductivityMain ../work/Pt13.dat ../work/Pt63.dat ../work/Si-Wannier90.dat ../work/Si8.dat ../work/Si8_NEB.dat ../work/SialicAcid.dat ../work/SrVO3-Wannier90.dat ../work/Valorphin_DC.dat ../work/analysis_example ../work/cellopt_example ../work/esp ../work/force_example ../work/geoopt_example ../work/input_example ../work/jx ../work/large2_example ../work/large_example ../work/ml_example ../work/nbo_example ../work/negf_example ../work/polB ../work/stress_example ../work/test_mpi ../work/unfolding_example ../work/wf_example ./ + mpiexec -np 1 ./openmx -runtest -nt 1 + tee work.1.log The number of threads in each node for OpenMP parallelization is 1. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2013, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* OpenMX is now in the mode to check whether OpenMX runs normally on your machine or not by comparing the stored *.out and generated *.out 14 dat files are found in the directory 'input_example'. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* Your input file was normally read. The system includes 2 species and 12 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 12 estimated weight= 12.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 1 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 TFNAN= 132 Average FNAN= 11.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 11 FNAN SNAN 11 0 CpyCell= 2 ct_AN= 12 FNAN SNAN 11 0 The system is molecule. lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 24.566437851526, 0.000000000000, 0.000000000000 B = 0.000000000000, 24.566437851526, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.228081920052 reciprocal lattice vectors (bohr^-1) RA = 0.255762978139, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.255762978139, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.474988387973 Required cutoff energy (Ryd) for 3D-grids = 200.0000 Used cutoff energy (Ryd) for 3D-grids = 205.1405, 205.1405, 203.0526 Num. of grids of a-, b-, and c-axes = 112, 112, 60 Grid_Origin -12.173547013257 -12.173547643166 -6.503806944026 Cell_Volume = 7983.277982894211 (Bohr^3) GridVol = 0.010607033885 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.219343195103, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.219343195103, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.220468032001 |gtv_a| = 0.219343195103 |gtv_b| = 0.219343195103 |gtv_c| = 0.220468032001 Num. of grids overlapping with atom 1 = 49344 Num. of grids overlapping with atom 2 = 49354 Num. of grids overlapping with atom 3 = 49362 Num. of grids overlapping with atom 4 = 49344 Num. of grids overlapping with atom 5 = 49354 Num. of grids overlapping with atom 6 = 49362 Num. of grids overlapping with atom 7 = 49346 Num. of grids overlapping with atom 8 = 49352 Num. of grids overlapping with atom 9 = 49360 Num. of grids overlapping with atom 10 = 49346 Num. of grids overlapping with atom 11 = 49352 Num. of grids overlapping with atom 12 = 49360 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.9963 1.9963 sum 3.9926 2 C MulP 1.9963 1.9963 sum 3.9925 3 C MulP 1.9963 1.9963 sum 3.9925 4 C MulP 1.9963 1.9963 sum 3.9926 5 C MulP 1.9963 1.9963 sum 3.9925 6 C MulP 1.9963 1.9963 sum 3.9925 7 H MulP 0.5037 0.5037 sum 1.0075 8 H MulP 0.5037 0.5037 sum 1.0075 9 H MulP 0.5037 0.5037 sum 1.0075 10 H MulP 0.5037 0.5037 sum 1.0075 11 H MulP 0.5037 0.5037 sum 1.0075 12 H MulP 0.5037 0.5037 sum 1.0075 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -11.807087965685 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0147 2.0147 sum 4.0293 2 C MulP 2.0147 2.0147 sum 4.0293 3 C MulP 2.0147 2.0147 sum 4.0293 4 C MulP 2.0147 2.0147 sum 4.0293 5 C MulP 2.0147 2.0147 sum 4.0293 6 C MulP 2.0146 2.0146 sum 4.0293 7 H MulP 0.4853 0.4853 sum 0.9707 8 H MulP 0.4853 0.4853 sum 0.9707 9 H MulP 0.4853 0.4853 sum 0.9707 10 H MulP 0.4853 0.4853 sum 0.9707 11 H MulP 0.4853 0.4853 sum 0.9707 12 H MulP 0.4853 0.4853 sum 0.9707 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070030602526 Uele = -12.281188255886 dUele = 0.474100290201 NormRD = 1.812137268648 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2420 2.2420 sum 4.4840 2 C MulP 2.2420 2.2420 sum 4.4840 3 C MulP 2.2420 2.2420 sum 4.4840 4 C MulP 2.2420 2.2420 sum 4.4840 5 C MulP 2.2420 2.2420 sum 4.4840 6 C MulP 2.2420 2.2420 sum 4.4840 7 H MulP 0.2580 0.2580 sum 0.5160 8 H MulP 0.2580 0.2580 sum 0.5160 9 H MulP 0.2580 0.2580 sum 0.5160 10 H MulP 0.2580 0.2580 sum 0.5160 11 H MulP 0.2580 0.2580 sum 0.5160 12 H MulP 0.2580 0.2580 sum 0.5160 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.121515339643 Uele = -18.453719725612 dUele = 6.172531469725 NormRD = 1.179545748085 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2331 2.2331 sum 4.4662 2 C MulP 2.2331 2.2331 sum 4.4662 3 C MulP 2.2331 2.2331 sum 4.4661 4 C MulP 2.2331 2.2331 sum 4.4662 5 C MulP 2.2331 2.2331 sum 4.4662 6 C MulP 2.2331 2.2331 sum 4.4661 7 H MulP 0.2669 0.2669 sum 0.5338 8 H MulP 0.2669 0.2669 sum 0.5338 9 H MulP 0.2669 0.2669 sum 0.5339 10 H MulP 0.2669 0.2669 sum 0.5338 11 H MulP 0.2669 0.2669 sum 0.5338 12 H MulP 0.2669 0.2669 sum 0.5339 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -18.212665837341 dUele = 0.241053888271 NormRD = 0.991005702620 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1656 2.1656 sum 4.3311 2 C MulP 2.1656 2.1656 sum 4.3311 3 C MulP 2.1656 2.1656 sum 4.3311 4 C MulP 2.1656 2.1656 sum 4.3311 5 C MulP 2.1656 2.1656 sum 4.3311 6 C MulP 2.1656 2.1656 sum 4.3311 7 H MulP 0.3344 0.3344 sum 0.6689 8 H MulP 0.3344 0.3344 sum 0.6689 9 H MulP 0.3344 0.3344 sum 0.6689 10 H MulP 0.3344 0.3344 sum 0.6689 11 H MulP 0.3344 0.3344 sum 0.6689 12 H MulP 0.3344 0.3344 sum 0.6689 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -16.422350905368 dUele = 1.790314931973 NormRD = 0.269366427837 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1468 2.1468 sum 4.2936 2 C MulP 2.1468 2.1468 sum 4.2936 3 C MulP 2.1468 2.1468 sum 4.2936 4 C MulP 2.1468 2.1468 sum 4.2936 5 C MulP 2.1468 2.1468 sum 4.2936 6 C MulP 2.1468 2.1468 sum 4.2936 7 H MulP 0.3532 0.3532 sum 0.7064 8 H MulP 0.3532 0.3532 sum 0.7064 9 H MulP 0.3532 0.3532 sum 0.7064 10 H MulP 0.3532 0.3532 sum 0.7064 11 H MulP 0.3532 0.3532 sum 0.7064 12 H MulP 0.3532 0.3532 sum 0.7064 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.939028795327 dUele = 0.483322110041 NormRD = 0.085294615504 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.762689363080 dUele = 0.176339432247 NormRD = 0.013940119035 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1401 2.1401 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.761114206024 dUele = 0.001575157056 NormRD = 0.000432494761 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3600 0.3600 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3600 0.3600 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760835299661 dUele = 0.000278906363 NormRD = 0.000041636876 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1401 2.1401 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760905033520 dUele = 0.000069733859 NormRD = 0.000030036148 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760907379201 dUele = 0.000002345681 NormRD = 0.000002030240 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906658715 dUele = 0.000000720486 NormRD = 0.000001351631 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906285769 dUele = 0.000000372945 NormRD = 0.000000006367 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906279840 dUele = 0.000000005929 NormRD = 0.000000002436 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1400 2.1400 sum 4.2801 2 C MulP 2.1400 2.1400 sum 4.2801 3 C MulP 2.1400 2.1400 sum 4.2801 4 C MulP 2.1400 2.1400 sum 4.2801 5 C MulP 2.1400 2.1400 sum 4.2801 6 C MulP 2.1400 2.1400 sum 4.2801 7 H MulP 0.3599 0.3599 sum 0.7199 8 H MulP 0.3600 0.3600 sum 0.7199 9 H MulP 0.3600 0.3600 sum 0.7199 10 H MulP 0.3599 0.3599 sum 0.7199 11 H MulP 0.3600 0.3600 sum 0.7199 12 H MulP 0.3600 0.3600 sum 0.7199 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -15.760906280353 dUele = 0.000000000513 NormRD = 0.000000001759 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00001883 Dx Dy Dz Total 0.00001166 0.00001478 -0.00000000 Core -0.00004803 -0.00009606 0.00000000 Electron 0.00005969 0.00011085 -0.00000000 Back ground -0.00000000 0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -15.760906280353 Ukin = 24.572738781367 UH0 = -131.905756072662 UH1 = 0.377895405452 Una = -18.783571420156 Unl = -1.949464098545 Uxc0 = -6.373621509081 Uxc1 = -6.373621509081 Ucore = 102.688243958898 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -37.747156463809 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 8.74383 Set_OLP_Kin = 0.31768 Set_Nonlocal = 0.68871 Set_ProExpn_VNA = 0.75777 Set_Hamiltonian = 1.20661 Poisson = 0.88480 diagonalization = 0.02211 Mixing_DM = 0.00247 Force = 1.31020 Total_Energy = 2.52951 Set_Aden_Grid = 0.09526 Set_Orbitals_Grid = 0.17624 Set_Density_Grid = 0.74056 RestartFileDFT = 0.00273 Mulliken_Charge = 0.00156 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 16.712 0 16.712 readfile = 0 5.742 0 5.742 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.496 0 1.496 DFT = 0 8.744 0 8.744 *** In DFT *** Set_OLP_Kin = 0 0.318 0 0.318 Set_Nonlocal = 0 0.689 0 0.689 Set_ProExpn_VNA = 0 0.758 0 0.758 Set_Hamiltonian = 0 1.207 0 1.207 Poisson = 0 0.885 0 0.885 Diagonalization = 0 0.022 0 0.022 Mixing_DM = 0 0.002 0 0.002 Force = 0 1.310 0 1.310 Total_Energy = 0 2.530 0 2.530 Set_Aden_Grid = 0 0.095 0 0.095 Set_Orbitals_Grid = 0 0.176 0 0.176 Set_Density_Grid = 0 0.741 0 0.741 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.008 0 0.008 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.804555393029 Your input file was normally read. The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 60 estimated weight= 60.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.0001 2.0001 sum 4.0003 2 C MulP 1.9919 1.9919 sum 3.9837 3 C MulP 2.0061 2.0061 sum 4.0122 4 C MulP 2.0061 2.0061 sum 4.0122 5 C MulP 1.9923 1.9923 sum 3.9847 6 C MulP 2.0089 2.0089 sum 4.0178 7 C MulP 1.9922 1.9922 sum 3.9844 8 C MulP 2.0009 2.0009 sum 4.0018 9 C MulP 1.9925 1.9925 sum 3.9849 10 C MulP 2.0072 2.0072 sum 4.0143 11 C MulP 2.0008 2.0008 sum 4.0017 12 C MulP 1.9933 1.9933 sum 3.9865 13 C MulP 2.0072 2.0072 sum 4.0145 14 C MulP 2.0079 2.0079 sum 4.0159 15 C MulP 1.9914 1.9914 sum 3.9828 16 C MulP 1.9937 1.9937 sum 3.9874 17 C MulP 1.9995 1.9995 sum 3.9989 18 C MulP 1.9928 1.9928 sum 3.9857 19 C MulP 2.0068 2.0068 sum 4.0137 20 C MulP 2.0062 2.0062 sum 4.0124 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -88.053364029870 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0028 2.0028 sum 4.0056 2 C MulP 1.9977 1.9977 sum 3.9954 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 1.9997 1.9997 sum 3.9993 5 C MulP 1.9979 1.9979 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9983 1.9983 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0065 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0009 15 C MulP 1.9980 1.9980 sum 3.9961 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0064 18 C MulP 1.9985 1.9985 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020592295209 Uele = -107.726799575835 dUele = 19.673435545964 NormRD = 3.683552051031 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0055 2 C MulP 1.9977 1.9977 sum 3.9953 3 C MulP 2.0001 2.0001 sum 4.0001 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9978 1.9978 sum 3.9957 6 C MulP 2.0003 2.0003 sum 4.0006 7 C MulP 1.9982 1.9982 sum 3.9965 8 C MulP 2.0032 2.0032 sum 4.0063 9 C MulP 1.9982 1.9982 sum 3.9964 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0032 2.0032 sum 4.0064 12 C MulP 1.9983 1.9983 sum 3.9966 13 C MulP 2.0005 2.0005 sum 4.0010 14 C MulP 2.0005 2.0005 sum 4.0010 15 C MulP 1.9980 1.9980 sum 3.9960 16 C MulP 1.9975 1.9975 sum 3.9950 17 C MulP 2.0032 2.0032 sum 4.0063 18 C MulP 1.9984 1.9984 sum 3.9969 19 C MulP 2.0003 2.0003 sum 4.0006 20 C MulP 2.0008 2.0008 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -108.342196986096 dUele = 0.615397410261 NormRD = 3.610261734685 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0041 2 C MulP 1.9971 1.9971 sum 3.9941 3 C MulP 2.0008 2.0008 sum 4.0015 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9972 1.9972 sum 3.9944 6 C MulP 2.0009 2.0009 sum 4.0019 7 C MulP 1.9980 1.9980 sum 3.9960 8 C MulP 2.0031 2.0031 sum 4.0062 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 2.0006 2.0006 sum 4.0012 11 C MulP 2.0028 2.0028 sum 4.0055 12 C MulP 1.9981 1.9981 sum 3.9962 13 C MulP 2.0011 2.0011 sum 4.0021 14 C MulP 2.0011 2.0011 sum 4.0023 15 C MulP 1.9976 1.9976 sum 3.9951 16 C MulP 1.9974 1.9974 sum 3.9948 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9981 1.9981 sum 3.9962 19 C MulP 2.0011 2.0011 sum 4.0022 20 C MulP 2.0006 2.0006 sum 4.0012 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -120.031340833955 dUele = 11.689143847859 NormRD = 2.217938000585 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0043 2 C MulP 1.9968 1.9968 sum 3.9937 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0008 2.0008 sum 4.0015 5 C MulP 1.9970 1.9970 sum 3.9939 6 C MulP 2.0011 2.0011 sum 4.0022 7 C MulP 1.9977 1.9977 sum 3.9955 8 C MulP 2.0032 2.0032 sum 4.0065 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0007 2.0007 sum 4.0014 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9973 1.9973 sum 3.9946 16 C MulP 1.9973 1.9973 sum 3.9946 17 C MulP 2.0024 2.0024 sum 4.0048 18 C MulP 1.9979 1.9979 sum 3.9958 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0017 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -127.641735312217 dUele = 7.610394478262 NormRD = 1.366717391593 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0019 2.0019 sum 4.0038 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0012 2.0012 sum 4.0023 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9964 1.9964 sum 3.9927 6 C MulP 2.0016 2.0016 sum 4.0032 7 C MulP 1.9977 1.9977 sum 3.9954 8 C MulP 2.0034 2.0034 sum 4.0067 9 C MulP 1.9978 1.9978 sum 3.9956 10 C MulP 2.0004 2.0004 sum 4.0007 11 C MulP 2.0030 2.0030 sum 4.0060 12 C MulP 1.9979 1.9979 sum 3.9958 13 C MulP 2.0012 2.0012 sum 4.0024 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9969 1.9969 sum 3.9939 16 C MulP 1.9970 1.9970 sum 3.9940 17 C MulP 2.0022 2.0022 sum 4.0043 18 C MulP 1.9976 1.9976 sum 3.9952 19 C MulP 2.0015 2.0015 sum 4.0029 20 C MulP 1.9997 1.9997 sum 3.9994 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -142.115662249851 dUele = 14.473926937634 NormRD = 0.042899606996 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0054 2.0054 sum 4.0107 2 C MulP 1.9981 1.9981 sum 3.9961 3 C MulP 2.0008 2.0008 sum 4.0017 4 C MulP 2.0006 2.0006 sum 4.0011 5 C MulP 1.9982 1.9982 sum 3.9964 6 C MulP 1.9994 1.9994 sum 3.9988 7 C MulP 1.9971 1.9971 sum 3.9942 8 C MulP 2.0051 2.0051 sum 4.0102 9 C MulP 1.9963 1.9963 sum 3.9927 10 C MulP 2.0020 2.0020 sum 4.0039 11 C MulP 2.0037 2.0037 sum 4.0074 12 C MulP 1.9976 1.9976 sum 3.9952 13 C MulP 2.0021 2.0021 sum 4.0042 14 C MulP 2.0027 2.0027 sum 4.0055 15 C MulP 1.9981 1.9981 sum 3.9963 16 C MulP 1.9986 1.9986 sum 3.9972 17 C MulP 2.0053 2.0053 sum 4.0106 18 C MulP 1.9987 1.9987 sum 3.9975 19 C MulP 2.0021 2.0021 sum 4.0043 20 C MulP 2.0052 2.0052 sum 4.0105 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.865184200824 dUele = 1.749521950972 NormRD = 0.037412104498 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0010 2.0010 sum 4.0020 2 C MulP 1.9951 1.9951 sum 3.9903 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 1.9996 1.9996 sum 3.9992 5 C MulP 1.9958 1.9958 sum 3.9916 6 C MulP 2.0014 2.0014 sum 4.0027 7 C MulP 1.9973 1.9973 sum 3.9946 8 C MulP 2.0028 2.0028 sum 4.0057 9 C MulP 1.9980 1.9980 sum 3.9959 10 C MulP 1.9979 1.9979 sum 3.9958 11 C MulP 2.0033 2.0033 sum 4.0065 12 C MulP 1.9970 1.9970 sum 3.9940 13 C MulP 1.9991 1.9991 sum 3.9981 14 C MulP 1.9983 1.9983 sum 3.9966 15 C MulP 1.9957 1.9957 sum 3.9914 16 C MulP 1.9955 1.9955 sum 3.9910 17 C MulP 2.0013 2.0013 sum 4.0025 18 C MulP 1.9963 1.9963 sum 3.9925 19 C MulP 2.0001 2.0001 sum 4.0002 20 C MulP 1.9962 1.9962 sum 3.9924 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -143.926628074039 dUele = 0.061443873215 NormRD = 0.036835120840 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0021 2.0021 sum 4.0042 2 C MulP 1.9967 1.9967 sum 3.9933 3 C MulP 2.0016 2.0016 sum 4.0033 4 C MulP 2.0023 2.0023 sum 4.0047 5 C MulP 1.9963 1.9963 sum 3.9927 6 C MulP 2.0027 2.0027 sum 4.0054 7 C MulP 1.9982 1.9982 sum 3.9964 8 C MulP 2.0039 2.0039 sum 4.0078 9 C MulP 1.9981 1.9981 sum 3.9962 10 C MulP 2.0030 2.0030 sum 4.0060 11 C MulP 2.0036 2.0036 sum 4.0072 12 C MulP 1.9985 1.9985 sum 3.9971 13 C MulP 2.0030 2.0030 sum 4.0060 14 C MulP 2.0033 2.0033 sum 4.0066 15 C MulP 1.9974 1.9974 sum 3.9948 16 C MulP 1.9971 1.9971 sum 3.9943 17 C MulP 2.0026 2.0026 sum 4.0052 18 C MulP 1.9980 1.9980 sum 3.9959 19 C MulP 2.0017 2.0017 sum 4.0034 20 C MulP 2.0010 2.0010 sum 4.0020 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.247969996269 dUele = 0.321341922229 NormRD = 0.014792027302 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0061 2 C MulP 1.9967 1.9967 sum 3.9934 3 C MulP 2.0006 2.0006 sum 4.0011 4 C MulP 1.9997 1.9997 sum 3.9994 5 C MulP 1.9969 1.9969 sum 3.9938 6 C MulP 2.0000 2.0000 sum 4.0001 7 C MulP 1.9968 1.9968 sum 3.9937 8 C MulP 2.0036 2.0036 sum 4.0072 9 C MulP 1.9967 1.9967 sum 3.9934 10 C MulP 1.9990 1.9990 sum 3.9980 11 C MulP 2.0028 2.0028 sum 4.0056 12 C MulP 1.9971 1.9971 sum 3.9942 13 C MulP 2.0006 2.0006 sum 4.0012 14 C MulP 2.0007 2.0007 sum 4.0014 15 C MulP 1.9969 1.9969 sum 3.9937 16 C MulP 1.9975 1.9975 sum 3.9951 17 C MulP 2.0033 2.0033 sum 4.0066 18 C MulP 1.9978 1.9978 sum 3.9956 19 C MulP 2.0019 2.0019 sum 4.0039 20 C MulP 2.0017 2.0017 sum 4.0035 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.303190909843 dUele = 0.055220913574 NormRD = 0.008385362226 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0031 2.0031 sum 4.0062 2 C MulP 1.9968 1.9968 sum 3.9936 3 C MulP 2.0015 2.0015 sum 4.0031 4 C MulP 2.0011 2.0011 sum 4.0021 5 C MulP 1.9971 1.9971 sum 3.9942 6 C MulP 2.0014 2.0014 sum 4.0029 7 C MulP 1.9978 1.9978 sum 3.9955 8 C MulP 2.0042 2.0042 sum 4.0083 9 C MulP 1.9977 1.9977 sum 3.9953 10 C MulP 2.0014 2.0014 sum 4.0027 11 C MulP 2.0038 2.0038 sum 4.0076 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0012 2.0012 sum 4.0023 14 C MulP 2.0010 2.0010 sum 4.0020 15 C MulP 1.9971 1.9971 sum 3.9942 16 C MulP 1.9969 1.9969 sum 3.9937 17 C MulP 2.0028 2.0028 sum 4.0057 18 C MulP 1.9974 1.9974 sum 3.9949 19 C MulP 2.0006 2.0006 sum 4.0012 20 C MulP 2.0002 2.0002 sum 4.0004 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.319869271332 dUele = 0.016678361489 NormRD = 0.004868420896 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0026 2.0026 sum 4.0051 2 C MulP 1.9964 1.9964 sum 3.9928 3 C MulP 2.0008 2.0008 sum 4.0016 4 C MulP 2.0005 2.0005 sum 4.0010 5 C MulP 1.9966 1.9966 sum 3.9932 6 C MulP 2.0009 2.0009 sum 4.0018 7 C MulP 1.9974 1.9974 sum 3.9948 8 C MulP 2.0038 2.0038 sum 4.0075 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0005 2.0005 sum 4.0010 11 C MulP 2.0034 2.0034 sum 4.0068 12 C MulP 1.9977 1.9977 sum 3.9954 13 C MulP 2.0014 2.0014 sum 4.0028 14 C MulP 2.0016 2.0016 sum 4.0031 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0031 2.0031 sum 4.0061 18 C MulP 1.9977 1.9977 sum 3.9953 19 C MulP 2.0015 2.0015 sum 4.0031 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.321730663209 dUele = 0.001861391876 NormRD = 0.001934045002 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9965 1.9965 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9949 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0013 2.0013 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9941 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0027 20 C MulP 2.0007 2.0007 sum 4.0014 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322066318314 dUele = 0.000335655106 NormRD = 0.000515124766 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9974 1.9974 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0007 2.0007 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0025 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0008 2.0008 sum 4.0016 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322356996975 dUele = 0.000290678661 NormRD = 0.000325733975 Criterion = 0.000000001000 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0014 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322620302941 dUele = 0.000263305966 NormRD = 0.000141748706 Criterion = 0.000000001000 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322712597603 dUele = 0.000092294661 NormRD = 0.000062670848 Criterion = 0.000000001000 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322732331999 dUele = 0.000019734396 NormRD = 0.000007285201 Criterion = 0.000000001000 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322752341824 dUele = 0.000020009826 NormRD = 0.000008914976 Criterion = 0.000000001000 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755047099 dUele = 0.000002705275 NormRD = 0.000004656851 Criterion = 0.000000001000 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755269304 dUele = 0.000000222205 NormRD = 0.000000890574 Criterion = 0.000000001000 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755207575 dUele = 0.000000061729 NormRD = 0.000000389456 Criterion = 0.000000001000 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755142202 dUele = 0.000000065373 NormRD = 0.000000210598 Criterion = 0.000000001000 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755096201 dUele = 0.000000046001 NormRD = 0.000000059682 Criterion = 0.000000001000 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755077464 dUele = 0.000000018737 NormRD = 0.000000019169 Criterion = 0.000000001000 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755065224 dUele = 0.000000012240 NormRD = 0.000000011298 Criterion = 0.000000001000 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062609 dUele = 0.000000002616 NormRD = 0.000000003473 Criterion = 0.000000001000 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0027 2.0027 sum 4.0053 2 C MulP 1.9966 1.9966 sum 3.9931 3 C MulP 2.0011 2.0011 sum 4.0021 4 C MulP 2.0007 2.0007 sum 4.0015 5 C MulP 1.9967 1.9967 sum 3.9934 6 C MulP 2.0012 2.0012 sum 4.0023 7 C MulP 1.9975 1.9975 sum 3.9949 8 C MulP 2.0038 2.0038 sum 4.0076 9 C MulP 1.9974 1.9974 sum 3.9948 10 C MulP 2.0006 2.0006 sum 4.0013 11 C MulP 2.0033 2.0033 sum 4.0067 12 C MulP 1.9976 1.9976 sum 3.9953 13 C MulP 2.0013 2.0013 sum 4.0026 14 C MulP 2.0014 2.0014 sum 4.0027 15 C MulP 1.9970 1.9970 sum 3.9940 16 C MulP 1.9971 1.9971 sum 3.9942 17 C MulP 2.0029 2.0029 sum 4.0058 18 C MulP 1.9976 1.9976 sum 3.9953 19 C MulP 2.0014 2.0014 sum 4.0028 20 C MulP 2.0007 2.0007 sum 4.0015 .......... ...... Sum of MulP: up = 120.00000 down = 120.00000 total= 240.00000 ideal(neutral)= 240.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.040000000000 Uele = -144.322755062198 dUele = 0.000000000411 NormRD = 0.000000001683 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00717797 Dx Dy Dz Total -0.00474383 0.00093405 0.00530537 Core -3993.44915033 29.99487369 -805.64591100 Electron 3993.44440650 -29.99393964 805.65121637 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -144.322755062198 Ukin = 219.148217549882 UH0 = -2843.055056298982 UH1 = 4.224145799984 Una = -152.295155346192 Unl = -22.485311765347 Uxc0 = -54.793347615045 Uxc1 = -54.793347615045 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962005 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 157.07954 Set_OLP_Kin = 5.72442 Set_Nonlocal = 16.77599 Set_ProExpn_VNA = 13.35307 Set_Hamiltonian = 8.19965 Poisson = 0.65978 diagonalization = 62.36726 Mixing_DM = 4.19123 Force = 6.57400 Total_Energy = 31.23362 Set_Aden_Grid = 0.22672 Set_Orbitals_Grid = 0.49118 Set_Density_Grid = 6.60523 RestartFileDFT = 0.00567 Mulliken_Charge = 0.00908 FFT(2D)_Density = 0.49645 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 164.638 0 164.638 readfile = 0 3.093 0 3.093 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.265 0 1.265 DFT = 0 157.080 0 157.080 *** In DFT *** Set_OLP_Kin = 0 5.724 0 5.724 Set_Nonlocal = 0 16.776 0 16.776 Set_ProExpn_VNA = 0 13.353 0 13.353 Set_Hamiltonian = 0 8.200 0 8.200 Poisson = 0 0.660 0 0.660 Diagonalization = 0 62.367 0 62.367 Mixing_DM = 0 4.191 0 4.191 Force = 0 6.574 0 6.574 Total_Energy = 0 31.234 0 31.234 Set_Aden_Grid = 0 0.227 0 0.227 Set_Orbitals_Grid = 0 0.491 0 0.491 Set_Density_Grid = 0 6.605 0 6.605 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.009 0 0.009 FFT(2D)_Density = 0 0.496 0 0.496 Others = 0 0.166 0 0.166 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* p= 0 l= 0 Primitive= 2 Contracted= 1 p= 0 l= 1 Primitive= 2 Contracted= 1 p= 0 l= 2 Primitive= 0 Contracted= 0 p= 0 l= 3 Primitive= 0 Contracted= 0 p= 0 l= 4 Primitive= 0 Contracted= 0 p= 1 l= 0 Primitive= 2 Contracted= 1 p= 1 l= 1 Primitive= 2 Contracted= 1 p= 1 l= 2 Primitive= 0 Contracted= 0 p= 1 l= 3 Primitive= 0 Contracted= 0 p= 1 l= 4 Primitive= 0 Contracted= 0 automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.745140 0.000000 0.000000 0.000000 6.985140 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 7.329894 0.000000 (54) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species O were normally found. PAOs of species C were normally found. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Grid_Origin -7.337783538755 -6.797491441591 -6.797491441591 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53508 Num. of grids overlapping with atom 2 = 53508 ******************************************************* Orbital optimization SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.7519 3.7519 sum 7.5039 2 C MulP 1.2481 1.2481 sum 2.4961 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -4.628744758157 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0656 1.0656 sum 2.1311 2 C MulP 3.9344 3.9344 sum 7.8689 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001422209813 Uele = -5.398588554187 dUele = 0.769843796030 NormRD = 2.455872828571 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.0666 1.0666 sum 2.1331 2 C MulP 3.9334 3.9334 sum 7.8669 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.391402711831 dUele = 0.007185842356 NormRD = 2.450554261104 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.7618 3.7618 sum 7.5236 2 C MulP 1.2382 1.2382 sum 2.4764 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.490939750695 dUele = 0.099537038864 NormRD = 0.765622637988 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.1716 2.1716 sum 4.3432 2 C MulP 2.8284 2.8284 sum 5.6568 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.592684427396 dUele = 0.898255323299 NormRD = 1.151028685846 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1917 3.1917 sum 6.3834 2 C MulP 1.8083 1.8083 sum 3.6166 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.829014590365 dUele = 0.236330162969 NormRD = 0.534743702833 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1247 3.1247 sum 6.2494 2 C MulP 1.8753 1.8753 sum 3.7506 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -4.820328657643 dUele = 0.008685932722 NormRD = 0.511609255143 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4597 3.4597 sum 6.9195 2 C MulP 1.5403 1.5403 sum 3.0805 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.137444944055 dUele = 0.317116286412 NormRD = 0.358991009569 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1568 3.1568 sum 6.3136 2 C MulP 1.8432 1.8432 sum 3.6864 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.008863340043 dUele = 0.128581604012 NormRD = 0.048594833483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1195 3.1195 sum 6.2390 2 C MulP 1.8805 1.8805 sum 3.7610 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.001935581804 dUele = 0.006927758239 NormRD = 0.015460106900 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1269 3.1269 sum 6.2538 2 C MulP 1.8731 1.8731 sum 3.7462 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006733134514 dUele = 0.004797552710 NormRD = 0.011196192434 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1233 3.1233 sum 6.2467 2 C MulP 1.8767 1.8767 sum 3.7533 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.006107452784 dUele = 0.000625681730 NormRD = 0.007354543280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1174 3.1174 sum 6.2348 2 C MulP 1.8826 1.8826 sum 3.7652 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.005016651571 dUele = 0.001090801213 NormRD = 0.000804852042 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1167 3.1167 sum 6.2334 2 C MulP 1.8833 1.8833 sum 3.7666 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004856068880 dUele = 0.000160582691 NormRD = 0.000065997238 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846545420 dUele = 0.000009523460 NormRD = 0.000001303508 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004845906705 dUele = 0.000000638715 NormRD = 0.000000785962 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=17 L-SCF=17 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846228260 dUele = 0.000000321555 NormRD = 0.000000011544 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=18 L-SCF=18 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846221392 dUele = 0.000000006868 NormRD = 0.000000008925 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=19 L-SCF=19 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.092019498060 Uele = -5.004846224181 dUele = 0.000000002789 NormRD = 0.000000000008 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 1 G-SCF=20 L-SCF=20 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1166 3.1166 sum 6.2332 2 C MulP 1.8834 1.8834 sum 3.7668 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.113116622295 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.004846224178 dUele = 0.000000000002 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1411 3.1411 sum 6.2821 2 C MulP 1.8589 1.8589 sum 3.7179 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.976104157436 dUele = 0.028742066743 NormRD = 0.024654666173 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8949 2.8949 sum 5.7899 2 C MulP 2.1051 2.1051 sum 4.2101 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.895774568497 dUele = 0.080329588939 NormRD = 0.239201184233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8977 2.8977 sum 5.7954 2 C MulP 2.1023 2.1023 sum 4.2046 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042909742324 Uele = -4.896477176520 dUele = 0.000702608023 NormRD = 0.236397493503 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0092 3.0092 sum 6.0184 2 C MulP 1.9908 1.9908 sum 3.9816 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057918857519 Uele = -4.927868130049 dUele = 0.031390953529 NormRD = 0.120340114280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0785 3.0785 sum 6.1570 2 C MulP 1.9215 1.9215 sum 3.8430 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.950814482857 dUele = 0.022946352807 NormRD = 0.045583133837 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=26 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1070 3.1070 sum 6.2139 2 C MulP 1.8930 1.8930 sum 3.7861 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.961200809932 dUele = 0.010386327075 NormRD = 0.014184764190 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=27 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1153 3.1153 sum 6.2306 2 C MulP 1.8847 1.8847 sum 3.7694 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964384632873 dUele = 0.003183822941 NormRD = 0.004994465752 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=28 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1144 3.1144 sum 6.2288 2 C MulP 1.8856 1.8856 sum 3.7712 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.964694802772 dUele = 0.000310169899 NormRD = 0.005196439963 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=29 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1187 3.1187 sum 6.2373 2 C MulP 1.8813 1.8813 sum 3.7627 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966248073670 dUele = 0.001553270898 NormRD = 0.000422843777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=30 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2380 2 C MulP 1.8810 1.8810 sum 3.7620 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966396914661 dUele = 0.000148840991 NormRD = 0.000025667861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=31 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403518519 dUele = 0.000006603858 NormRD = 0.000000470509 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=32 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403396937 dUele = 0.000000121582 NormRD = 0.000000051464 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=33 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067621038101 Uele = -4.966403407336 dUele = 0.000000010399 NormRD = 0.000000000773 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 2 G-SCF=34 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1190 3.1190 sum 6.2381 2 C MulP 1.8810 1.8810 sum 3.7619 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.080573572700 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.966403407513 dUele = 0.000000000177 NormRD = 0.000000000030 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1497 3.1497 sum 6.2993 2 C MulP 1.8503 1.8503 sum 3.7007 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.933238221687 dUele = 0.033165185827 NormRD = 0.030946448634 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8372 2.8372 sum 5.6744 2 C MulP 2.1628 2.1628 sum 4.3256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.836423070362 dUele = 0.096815151324 NormRD = 0.301229913902 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8408 2.8408 sum 5.6816 2 C MulP 2.1592 2.1592 sum 4.3184 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.041953435711 Uele = -4.837260398398 dUele = 0.000837328036 NormRD = 0.297618211413 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=38 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9831 2.9831 sum 5.9662 2 C MulP 2.0169 2.0169 sum 4.0338 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.056673460310 Uele = -4.874504688924 dUele = 0.037244290525 NormRD = 0.151678458110 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=39 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0702 3.0702 sum 6.1404 2 C MulP 1.9298 1.9298 sum 3.8596 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.902352965227 dUele = 0.027848276304 NormRD = 0.058503243919 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=40 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1062 3.1062 sum 6.2125 2 C MulP 1.8938 1.8938 sum 3.7875 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.915356282683 dUele = 0.013003317455 NormRD = 0.018854016511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=41 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1170 3.1170 sum 6.2340 2 C MulP 1.8830 1.8830 sum 3.7660 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919472445063 dUele = 0.004116162380 NormRD = 0.006965563842 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=42 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1150 3.1150 sum 6.2301 2 C MulP 1.8850 1.8850 sum 3.7699 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.919547762126 dUele = 0.000075317064 NormRD = 0.007970238075 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=43 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1219 3.1219 sum 6.2437 2 C MulP 1.8781 1.8781 sum 3.7563 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922086861958 dUele = 0.002539099832 NormRD = 0.000361807999 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=44 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1221 3.1221 sum 6.2443 2 C MulP 1.8779 1.8779 sum 3.7557 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922206755885 dUele = 0.000119893927 NormRD = 0.000039582286 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=45 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922216149138 dUele = 0.000009393253 NormRD = 0.000001088932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=46 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215951066 dUele = 0.000000198073 NormRD = 0.000000070036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=47 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.066578228624 Uele = -4.922215968169 dUele = 0.000000017104 NormRD = 0.000000001136 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 3 G-SCF=48 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1222 3.1222 sum 6.2444 2 C MulP 1.8778 1.8778 sum 3.7556 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.050314053234 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.922215967940 dUele = 0.000000000230 NormRD = 0.000000000041 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1484 3.1484 sum 6.2968 2 C MulP 1.8516 1.8516 sum 3.7032 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.896980436797 dUele = 0.025235531143 NormRD = 0.026522620777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=50 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8870 2.8870 sum 5.7741 2 C MulP 2.1130 2.1130 sum 4.2259 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.814452772522 dUele = 0.082527664274 NormRD = 0.253736066288 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=51 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.8900 2.8900 sum 5.7799 2 C MulP 2.1100 2.1100 sum 4.2201 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.042883161542 Uele = -4.815185863092 dUele = 0.000733090569 NormRD = 0.250760156993 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=52 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0084 3.0084 sum 6.0167 2 C MulP 1.9916 1.9916 sum 3.9833 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.057922364968 Uele = -4.848059306295 dUele = 0.032873443203 NormRD = 0.127775564140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=53 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0816 3.0816 sum 6.1633 2 C MulP 1.9184 1.9184 sum 3.8367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.872238464433 dUele = 0.024179158138 NormRD = 0.048712588420 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=54 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1119 3.1119 sum 6.2238 2 C MulP 1.8881 1.8881 sum 3.7762 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.883289787034 dUele = 0.011051322601 NormRD = 0.015307730209 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=55 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1208 3.1208 sum 6.2416 2 C MulP 1.8792 1.8792 sum 3.7584 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886705191083 dUele = 0.003415404049 NormRD = 0.005426341682 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=56 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1199 3.1199 sum 6.2398 2 C MulP 1.8801 1.8801 sum 3.7602 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.886865748929 dUele = 0.000160557846 NormRD = 0.005610294402 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=57 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1248 3.1248 sum 6.2495 2 C MulP 1.8752 1.8752 sum 3.7505 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888722219779 dUele = 0.001856470849 NormRD = 0.000161980860 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=58 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2498 2 C MulP 1.8751 1.8751 sum 3.7502 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774204124 dUele = 0.000051984345 NormRD = 0.000007232300 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=59 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774880842 dUele = 0.000000676718 NormRD = 0.000000722968 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=60 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774683466 dUele = 0.000000197376 NormRD = 0.000000061425 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=61 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.067772450166 Uele = -4.888774691044 dUele = 0.000000007578 NormRD = 0.000000000649 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 4 G-SCF=62 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1249 3.1249 sum 6.2499 2 C MulP 1.8751 1.8751 sum 3.7501 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.032047053955 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.888774690946 dUele = 0.000000000098 NormRD = 0.000000000004 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=63 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2937 2 C MulP 1.8531 1.8531 sum 3.7063 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.869490135021 dUele = 0.019284555925 NormRD = 0.022247753326 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=64 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9327 2.9327 sum 5.8654 2 C MulP 2.0673 2.0673 sum 4.1346 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.800414736319 dUele = 0.069075398703 NormRD = 0.209354182328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=65 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9350 2.9350 sum 5.8701 2 C MulP 2.0650 2.0650 sum 4.1299 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.043913073966 Uele = -4.801040378487 dUele = 0.000625642168 NormRD = 0.206956720737 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=66 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0317 3.0317 sum 6.0633 2 C MulP 1.9683 1.9683 sum 3.9367 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.059255390862 Uele = -4.829434672224 dUele = 0.028394293737 NormRD = 0.105307929772 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=67 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0921 3.0921 sum 6.1842 2 C MulP 1.9079 1.9079 sum 3.8158 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.849981227410 dUele = 0.020546555186 NormRD = 0.039572440371 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=68 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1169 3.1169 sum 6.2338 2 C MulP 1.8831 1.8831 sum 3.7662 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.859145965960 dUele = 0.009164738550 NormRD = 0.012098820268 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=69 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1241 3.1241 sum 6.2481 2 C MulP 1.8759 1.8759 sum 3.7519 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.861904451759 dUele = 0.002758485799 NormRD = 0.004110555101 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=70 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1239 3.1239 sum 6.2478 2 C MulP 1.8761 1.8761 sum 3.7522 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.862107689171 dUele = 0.000203237413 NormRD = 0.003789950815 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=71 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1271 3.1271 sum 6.2543 2 C MulP 1.8729 1.8729 sum 3.7457 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863387842947 dUele = 0.001280153775 NormRD = 0.000118638889 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=72 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1272 3.1272 sum 6.2545 2 C MulP 1.8728 1.8728 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863413053808 dUele = 0.000025210862 NormRD = 0.000021271834 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=73 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419765700 dUele = 0.000006711891 NormRD = 0.000000496397 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=74 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419598390 dUele = 0.000000167310 NormRD = 0.000000047330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=75 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.068998646253 Uele = -4.863419602135 dUele = 0.000000003746 NormRD = 0.000000000275 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 5 G-SCF=76 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1273 3.1273 sum 6.2545 2 C MulP 1.8727 1.8727 sum 3.7455 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.020751408221 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.863419601998 dUele = 0.000000000137 NormRD = 0.000000000010 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=77 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2909 2 C MulP 1.8545 1.8545 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.848494445854 dUele = 0.014925156144 NormRD = 0.018486391031 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=78 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9712 2.9712 sum 5.9424 2 C MulP 2.0288 2.0288 sum 4.0576 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -4.791169295113 dUele = 0.057325150740 NormRD = 0.171392596421 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=79 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.9730 2.9730 sum 5.9461 2 C MulP 2.0270 2.0270 sum 4.0539 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.044928402878 Uele = -4.791695555968 dUele = 0.000526260855 NormRD = 0.169474466159 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=80 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0514 3.0514 sum 6.1029 2 C MulP 1.9486 1.9486 sum 3.8971 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060535881312 Uele = -4.815908099529 dUele = 0.024212543560 NormRD = 0.086052642583 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=81 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1009 3.1009 sum 6.2019 2 C MulP 1.8991 1.8991 sum 3.7981 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.833172981322 dUele = 0.017264881794 NormRD = 0.031849659067 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=82 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1210 3.1210 sum 6.2421 2 C MulP 1.8790 1.8790 sum 3.7579 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.840688793587 dUele = 0.007515812264 NormRD = 0.009479351144 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=83 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1268 3.1268 sum 6.2535 2 C MulP 1.8732 1.8732 sum 3.7465 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.842892725240 dUele = 0.002203931653 NormRD = 0.003093977405 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=84 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1270 3.1270 sum 6.2540 2 C MulP 1.8730 1.8730 sum 3.7460 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843103847992 dUele = 0.000211122752 NormRD = 0.002515058954 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=85 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1291 3.1291 sum 6.2581 2 C MulP 1.8709 1.8709 sum 3.7419 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843945889985 dUele = 0.000842041993 NormRD = 0.000163969950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843986663485 dUele = 0.000040773500 NormRD = 0.000015734396 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991606200 dUele = 0.000004942715 NormRD = 0.000000334003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=88 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991472670 dUele = 0.000000133530 NormRD = 0.000000032786 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=89 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474673 dUele = 0.000000002003 NormRD = 0.000000000415 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 1 orbitalOpt_iter= 6 G-SCF=90 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1292 3.1292 sum 6.2584 2 C MulP 1.8708 1.8708 sum 3.7416 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070144854234 Uele = -4.843991474531 dUele = 0.000000000142 NormRD = 0.000000000006 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.13402503 Dx Dy Dz Total 1.13402503 0.00000000 0.00000000 Core 30.74052351 0.00000000 0.00000000 Electron -29.60649848 0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.843991474531 Ukin = 14.063275510979 UH0 = -26.457650043134 UH1 = 0.098736840670 Una = -15.440896576666 Unl = 3.273791626418 Uxc0 = -2.674541995206 Uxc1 = -2.674541995206 Ucore = 7.937658735000 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.874167897146 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 12.98163 Set_OLP_Kin = 0.04090 Set_Nonlocal = 0.05343 Set_ProExpn_VNA = 0.16681 Set_Hamiltonian = 10.12861 Poisson = 1.36664 diagonalization = 0.03194 Mixing_DM = 0.00253 Force = 0.23963 Total_Energy = 0.20481 Set_Aden_Grid = 0.01817 Set_Orbitals_Grid = 0.10726 Set_Density_Grid = 0.59590 RestartFileDFT = 0.00068 Mulliken_Charge = 0.00245 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1054 -0.0000 0.0000 -0.1718 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4942 0.0000 -0.0000 0.1724 -0.0000 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53500 Num. of grids overlapping with atom 2 = 53500 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Solving the eigenvalue problem... 1 O MulP 3.6525 3.6525 sum 7.3049 2 C MulP 1.3475 1.3475 sum 2.6951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -4.856810346438 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.2978 1.2978 sum 2.5956 2 C MulP 3.7022 3.7022 sum 7.4044 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.051260142041 Uele = -5.100921065904 dUele = 0.244110719466 NormRD = 2.202839160029 Criterion = 0.000000001000 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.4363 1.4363 sum 2.8727 2 C MulP 3.5637 3.5637 sum 7.1273 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.216695890224 Uele = -4.982098064277 dUele = 0.118823001627 NormRD = 1.924740261535 Criterion = 0.000000001000 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3962 3.3962 sum 6.7924 2 C MulP 1.6038 1.6038 sum 3.2076 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.228412643405 Uele = -5.420741486580 dUele = 0.438643422304 NormRD = 0.435928940227 Criterion = 0.000000001000 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0559 3.0559 sum 6.1117 2 C MulP 1.9441 1.9441 sum 3.8883 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.171838634022 dUele = 0.248902852558 NormRD = 0.398035013756 Criterion = 0.000000001000 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2025 3.2025 sum 6.4049 2 C MulP 1.7975 1.7975 sum 3.5951 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.285908312150 dUele = 0.114069678128 NormRD = 0.223044642309 Criterion = 0.000000001000 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0740 3.0740 sum 6.1479 2 C MulP 1.9260 1.9260 sum 3.8521 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.223271155029 dUele = 0.062637157120 NormRD = 0.213148593337 Criterion = 0.000000001000 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1638 3.1638 sum 6.3275 2 C MulP 1.8362 1.8362 sum 3.6725 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.299667840117 dUele = 0.076396685088 NormRD = 0.072747660233 Criterion = 0.000000001000 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1171 3.1171 sum 6.2341 2 C MulP 1.8829 1.8829 sum 3.7659 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.295300530879 dUele = 0.004367309238 NormRD = 0.026072099143 Criterion = 0.000000001000 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1368 3.1368 sum 6.2737 2 C MulP 1.8632 1.8632 sum 3.7263 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308054936162 dUele = 0.012754405282 NormRD = 0.000689270974 Criterion = 0.000000001000 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308404336605 dUele = 0.000349400443 NormRD = 0.000036198762 Criterion = 0.000000001000 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2745 2 C MulP 1.8628 1.8628 sum 3.7255 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308405651832 dUele = 0.000001315227 NormRD = 0.000014163922 Criterion = 0.000000001000 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308400959156 dUele = 0.000004692676 NormRD = 0.000000321010 Criterion = 0.000000001000 ******************* MD= 2 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401063464 dUele = 0.000000104308 NormRD = 0.000000008214 Criterion = 0.000000001000 ******************* MD= 2 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059034 dUele = 0.000000004430 NormRD = 0.000000001305 Criterion = 0.000000001000 ******************* MD= 2 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1372 3.1372 sum 6.2744 2 C MulP 1.8628 1.8628 sum 3.7256 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.308401059728 dUele = 0.000000000694 NormRD = 0.000000000005 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.67610652 Dx Dy Dz Total 0.67610652 -0.00000000 0.00000000 Core 31.74584038 -0.00000000 0.00000000 Electron -31.06973386 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -5.308401059728 Ukin = 14.120132020529 UH0 = -27.476025323880 UH1 = 0.108418252514 Una = -15.676014746284 Unl = 3.249527838519 Uxc0 = -2.702747206989 Uxc1 = -2.702747206989 Ucore = 9.145268240731 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.934188131848 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 2.72800 Set_OLP_Kin = 0.03882 Set_Nonlocal = 0.05296 Set_ProExpn_VNA = 0.16889 Set_Hamiltonian = 1.60814 Poisson = 0.22951 diagonalization = 0.00535 Mixing_DM = 0.00057 Force = 0.23919 Total_Energy = 0.18486 Set_Aden_Grid = 0.01656 Set_Orbitals_Grid = 0.06288 Set_Density_Grid = 0.11139 RestartFileDFT = 0.00250 Mulliken_Charge = 0.00052 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763437 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 -0.1087 -0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 0.1095 0.0000 -0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 3 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 13.851491994185, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.453610723655, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 54, 54 Cell_Volume = 3445.037441039801 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53608 Num. of grids overlapping with atom 2 = 53632 ******************************************************* Orbital optimization SCF calculation at MD = 3 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 1 L-SCF= 1 Solving the eigenvalue problem... 1 O MulP 3.5382 3.5382 sum 7.0765 2 C MulP 1.4618 1.4618 sum 2.9235 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.091647774328 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 2 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 1.7073 1.7073 sum 3.4146 2 C MulP 3.2927 3.2927 sum 6.5854 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.076432770574 Uele = -5.221522391324 dUele = 0.129874616996 NormRD = 1.710268398872 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 3 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 2.0746 2.0746 sum 4.1492 2 C MulP 2.9254 2.9254 sum 5.8508 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.166331596030 Uele = -5.262682394125 dUele = 0.041160002801 NormRD = 1.257343388940 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 4 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0364 3.0364 sum 6.0728 2 C MulP 1.9636 1.9636 sum 3.9272 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.177105152346 Uele = -5.635471087775 dUele = 0.372788693649 NormRD = 0.310111482932 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 5 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1307 3.1307 sum 6.2614 2 C MulP 1.8693 1.8693 sum 3.7386 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.710196997842 dUele = 0.074725910067 NormRD = 0.203078889950 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 6 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1501 3.1501 sum 6.3002 2 C MulP 1.8499 1.8499 sum 3.6998 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.731585025742 dUele = 0.021388027900 NormRD = 0.131388771986 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 7 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1429 3.1429 sum 6.2858 2 C MulP 1.8571 1.8571 sum 3.7142 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.730014551120 dUele = 0.001570474622 NormRD = 0.092086800456 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 8 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1882 3.1882 sum 6.3764 2 C MulP 1.8118 1.8118 sum 3.6236 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.782504421893 dUele = 0.052489870772 NormRD = 0.054714891146 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF= 9 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1348 3.1348 sum 6.2697 2 C MulP 1.8652 1.8652 sum 3.7303 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.737152685047 dUele = 0.045351736846 NormRD = 0.017179940858 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=10 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2931 2 C MulP 1.8534 1.8534 sum 3.7069 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747846840778 dUele = 0.010694155730 NormRD = 0.000275423345 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=11 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747843238144 dUele = 0.000003602633 NormRD = 0.000033803738 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=12 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2929 2 C MulP 1.8536 1.8536 sum 3.7071 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747839309142 dUele = 0.000003929003 NormRD = 0.000010903227 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=13 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836183503 dUele = 0.000003125639 NormRD = 0.000000217971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=14 L-SCF=14 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836203608 dUele = 0.000000020105 NormRD = 0.000000004790 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=15 L-SCF=15 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -5.747836200663 dUele = 0.000000002945 NormRD = 0.000000000056 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 1 G-SCF=16 L-SCF=16 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1464 3.1464 sum 6.2928 2 C MulP 1.8536 1.8536 sum 3.7072 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.426627733651 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200640 dUele = 0.000000000023 NormRD = 0.000000000001 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=17 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1445 3.1445 sum 6.2891 2 C MulP 1.8555 1.8555 sum 3.7109 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.729697811769 dUele = 0.018138388870 NormRD = 0.003296085343 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=18 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.732270789338 dUele = 0.002572977568 NormRD = 0.006216492361 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=19 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1505 3.1505 sum 6.3011 2 C MulP 1.8495 1.8495 sum 3.6989 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105137343418 Uele = -5.732252303308 dUele = 0.000018486029 NormRD = 0.006186858053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=20 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1482 3.1482 sum 6.2964 2 C MulP 1.8518 1.8518 sum 3.7036 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140151526351 Uele = -5.730319591789 dUele = 0.001932711520 NormRD = 0.003092382695 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=21 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1466 3.1466 sum 6.2933 2 C MulP 1.8534 1.8534 sum 3.7067 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.729041133800 dUele = 0.001278457989 NormRD = 0.001068965352 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=22 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2921 2 C MulP 1.8540 1.8540 sum 3.7079 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728570049458 dUele = 0.000471084342 NormRD = 0.000404592333 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=23 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1459 3.1459 sum 6.2918 2 C MulP 1.8541 1.8541 sum 3.7082 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728467563597 dUele = 0.000102485861 NormRD = 0.000285493991 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=24 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728638594156 dUele = 0.000171030559 NormRD = 0.000217387945 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=25 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499959426 dUele = 0.000138634730 NormRD = 0.000000295866 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=26 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499830749 dUele = 0.000000128677 NormRD = 0.000000007369 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=27 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.159171310349 Uele = -5.728499825579 dUele = 0.000000005170 NormRD = 0.000000000140 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 2 G-SCF=28 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1458 3.1458 sum 6.2917 2 C MulP 1.8542 1.8542 sum 3.7083 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.379666058346 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825687 dUele = 0.000000000108 NormRD = 0.000000000036 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=29 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1441 3.1441 sum 6.2882 2 C MulP 1.8559 1.8559 sum 3.7118 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.709634400515 dUele = 0.018865425172 NormRD = 0.003296564378 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=30 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.711414254411 dUele = 0.001779853896 NormRD = 0.005567110018 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=31 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1495 3.1495 sum 6.2990 2 C MulP 1.8505 1.8505 sum 3.7010 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105216382791 Uele = -5.711397748027 dUele = 0.000016506384 NormRD = 0.005540591330 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=32 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1474 3.1474 sum 6.2948 2 C MulP 1.8526 1.8526 sum 3.7052 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140370899160 Uele = -5.709670591798 dUele = 0.001727156229 NormRD = 0.002772733573 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=33 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1460 3.1460 sum 6.2920 2 C MulP 1.8540 1.8540 sum 3.7080 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708530132653 dUele = 0.001140459145 NormRD = 0.000978447391 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=34 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1454 3.1454 sum 6.2909 2 C MulP 1.8546 1.8546 sum 3.7091 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708111374523 dUele = 0.000418758130 NormRD = 0.000410483861 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=35 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708024995513 dUele = 0.000086379011 NormRD = 0.000304009264 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=36 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1455 3.1455 sum 6.2910 2 C MulP 1.8545 1.8545 sum 3.7090 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708262492147 dUele = 0.000237496634 NormRD = 0.000305283511 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=37 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068554444 dUele = 0.000193937703 NormRD = 0.000000569929 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=38 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068204804 dUele = 0.000000349639 NormRD = 0.000000007317 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=39 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.160336956426 Uele = -5.708068208819 dUele = 0.000000004015 NormRD = 0.000000000565 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 3 G-SCF=40 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.333812737220 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000377 NormRD = 0.000000000012 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=41 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1437 3.1437 sum 6.2875 2 C MulP 1.8563 1.8563 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.688391470575 dUele = 0.019676738621 NormRD = 0.003298349328 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=42 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.689160380928 dUele = 0.000768910354 NormRD = 0.004711838673 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=43 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1483 3.1483 sum 6.2966 2 C MulP 1.8517 1.8517 sum 3.7034 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.105500024400 Uele = -5.689146481356 dUele = 0.000013899573 NormRD = 0.004689454520 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=44 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1465 3.1465 sum 6.2930 2 C MulP 1.8535 1.8535 sum 3.7070 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.140983962642 Uele = -5.687688038133 dUele = 0.001458443222 NormRD = 0.002352628637 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=45 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2906 2 C MulP 1.8547 1.8547 sum 3.7094 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686728834953 dUele = 0.000959203180 NormRD = 0.000864538233 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=46 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1449 3.1449 sum 6.2897 2 C MulP 1.8551 1.8551 sum 3.7103 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686379158593 dUele = 0.000349676360 NormRD = 0.000419280407 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=47 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1448 3.1448 sum 6.2895 2 C MulP 1.8552 1.8552 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686315064406 dUele = 0.000064094187 NormRD = 0.000324498009 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=48 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1451 3.1451 sum 6.2901 2 C MulP 1.8549 1.8549 sum 3.7099 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686654097125 dUele = 0.000339032719 NormRD = 0.000445891608 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=49 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372786480 dUele = 0.000281310644 NormRD = 0.000000953733 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=50 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372159947 dUele = 0.000000626533 NormRD = 0.000000033281 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=51 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.162994731731 Uele = -5.686372180984 dUele = 0.000000021037 NormRD = 0.000000000234 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 4 G-SCF=52 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2895 2 C MulP 1.8553 1.8553 sum 3.7105 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.289250081805 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181098 dUele = 0.000000000114 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=53 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1435 3.1435 sum 6.2869 2 C MulP 1.8565 1.8565 sum 3.7131 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665789856006 dUele = 0.020582325092 NormRD = 0.003310436803 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=54 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2939 2 C MulP 1.8531 1.8531 sum 3.7061 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.665245025604 dUele = 0.000544830402 NormRD = 0.003571305266 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=55 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1469 3.1469 sum 6.2938 2 C MulP 1.8531 1.8531 sum 3.7062 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.106616827235 Uele = -5.665234617109 dUele = 0.000010408496 NormRD = 0.003554517490 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=56 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1456 3.1456 sum 6.2911 2 C MulP 1.8544 1.8544 sum 3.7089 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.143133859069 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383379 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=57 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1446 3.1446 sum 6.2893 2 C MulP 1.8554 1.8554 sum 3.7107 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663413552971 dUele = 0.000717242782 NormRD = 0.000727165280 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=58 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1443 3.1443 sum 6.2886 2 C MulP 1.8557 1.8557 sum 3.7114 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663157647848 dUele = 0.000255905123 NormRD = 0.000431780480 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=59 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2885 2 C MulP 1.8558 1.8558 sum 3.7115 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663127369532 dUele = 0.000030278316 NormRD = 0.000343005483 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=60 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1447 3.1447 sum 6.2894 2 C MulP 1.8553 1.8553 sum 3.7106 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663590996945 dUele = 0.000463627413 NormRD = 0.000621534197 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=61 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663202798463 dUele = 0.000388198482 NormRD = 0.000001375760 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=62 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201874258 dUele = 0.000000924205 NormRD = 0.000000062765 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=63 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201913170 dUele = 0.000000038912 NormRD = 0.000000001898 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=64 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.171221105527 Uele = -5.663201914300 dUele = 0.000000001129 NormRD = 0.000000000003 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 5 G-SCF=65 L-SCF=13 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1442 3.1442 sum 6.2884 2 C MulP 1.8558 1.8558 sum 3.7116 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Norm of derivatives = 0.246211675795 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=66 L-SCF= 1 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1433 3.1433 sum 6.2866 2 C MulP 1.8567 1.8567 sum 3.7134 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.641614119019 dUele = 0.021587795279 NormRD = 0.003354960099 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=67 L-SCF= 2 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001599040933 Uele = -5.639321181796 dUele = 0.002292937223 NormRD = 0.002053457971 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=68 L-SCF= 3 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1453 3.1453 sum 6.2905 2 C MulP 1.8547 1.8547 sum 3.7095 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.114899454949 Uele = -5.639312178663 dUele = 0.000009003134 NormRD = 0.002039119053 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=69 L-SCF= 4 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1444 3.1444 sum 6.2889 2 C MulP 1.8556 1.8556 sum 3.7111 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.158203938366 Uele = -5.638670534659 dUele = 0.000641644004 NormRD = 0.001066842647 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=70 L-SCF= 5 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1439 3.1439 sum 6.2879 2 C MulP 1.8561 1.8561 sum 3.7121 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638286648426 dUele = 0.000383886233 NormRD = 0.000588606667 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=71 L-SCF= 6 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638177990156 dUele = 0.000108658271 NormRD = 0.000422217153 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=72 L-SCF= 7 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638218744607 dUele = 0.000040754451 NormRD = 0.000305982351 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=73 L-SCF= 8 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1436 3.1436 sum 6.2872 2 C MulP 1.8564 1.8564 sum 3.7128 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638172469655 dUele = 0.000046274952 NormRD = 0.000199843643 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=74 L-SCF= 9 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638297244661 dUele = 0.000124775006 NormRD = 0.000002795777 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=75 L-SCF=10 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295435146 dUele = 0.000001809515 NormRD = 0.000000035346 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=76 L-SCF=11 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295457798 dUele = 0.000000022652 NormRD = 0.000000000876 Criterion = 0.000000001000 ***************** Orbital optimization ************** MD= 3 orbitalOpt_iter= 6 G-SCF=77 L-SCF=12 Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1438 3.1438 sum 6.2875 2 C MulP 1.8562 1.8562 sum 3.7125 Sum of MulP: up = 5.00000 down = 5.00000 total= 10.00000 ideal(neutral)= 10.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.227436357729 Uele = -5.638295458316 dUele = 0.000000000519 NormRD = 0.000000000004 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.35410783 Dx Dy Dz Total 0.35410783 0.00000000 -0.00000000 Core 32.43205046 0.00000000 -0.00000000 Electron -32.07794263 -0.00000000 0.00000000 Back ground -0.00000000 0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 3 ******************************************************* Uele = -5.638295458316 Ukin = 14.346850552717 UH0 = -28.290711366742 UH1 = 0.109180652485 Una = -16.057280549792 Unl = 3.209219921413 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462448 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050580 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 3 ******************************************************* DFT in total = 10.87474 Set_OLP_Kin = 0.03796 Set_Nonlocal = 0.05284 Set_ProExpn_VNA = 0.16696 Set_Hamiltonian = 8.32079 Poisson = 1.16536 diagonalization = 0.02772 Mixing_DM = 0.00199 Force = 0.25024 Total_Energy = 0.18257 Set_Aden_Grid = 0.01650 Set_Orbitals_Grid = 0.10366 Set_Density_Grid = 0.52709 RestartFileDFT = 0.00079 Mulliken_Charge = 0.00217 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123007 Criterion (Hartree/Bohr) = 0.000100000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.1779 0.0000 -0.0000 0.0249 0.0000 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.4211 -0.0000 0.0000 -0.0264 -0.0000 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 33.968 0 33.968 readfile = 0 6.658 0 6.658 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.436 0 0.436 DFT = 0 26.584 0 26.584 *** In DFT *** Set_OLP_Kin = 0 0.118 0 0.118 Set_Nonlocal = 0 0.159 0 0.159 Set_ProExpn_VNA = 0 0.503 0 0.503 Set_Hamiltonian = 0 20.058 0 20.058 Poisson = 0 2.762 0 2.762 Diagonalization = 0 0.065 0 0.065 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.729 0 0.729 Total_Energy = 0 0.572 0 0.572 Set_Aden_Grid = 0 0.051 0 0.051 Set_Orbitals_Grid = 0 0.274 0 0.274 Set_Density_Grid = 0 1.234 0 1.234 RestartFileDFT = 0 0.004 0 0.004 Mulliken_Charge = 0 0.005 0 0.005 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.046 0 0.046 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 11.513520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 11.895558 0.000000 0.000000 (96) B = 0.000000 9.912965 0.000000 (80) C = 0.000000 0.000000 9.912965 (80) Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Cr were normally found. VPSs of species Cr were normally found. Cr_CA13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.479344696793, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.732787247327, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.732787247327 reciprocal lattice vectors (bohr^-1) RA = 0.279509273599, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.335411128319, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.335411128319 Required cutoff energy (Ryd) for 3D-grids = 180.0000 Used cutoff energy (Ryd) for 3D-grids = 180.0010, 180.0010, 180.0010 Num. of grids of a-, b-, and c-axes = 96, 80, 80 Grid_Origin -9.232866439522 -9.249313703368 -9.249313703368 Cell_Volume = 7888.391352601706 (Bohr^3) GridVol = 0.012839178634 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.234159840592, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.234159840592, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.234159840592 |gtv_a| = 0.234159840592 |gtv_b| = 0.234159840592 |gtv_c| = 0.234159840592 Num. of grids overlapping with atom 1 = 167056 Num. of grids overlapping with atom 2 = 167056 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Cr MulP 8.59 5.41 sum 14.00 diff 3.17 (138.00 259.01) Ml 0.00 ( 41.68 83.07) Ml+s 3.17 (138.00 259.00) 2 Cr MulP 8.59 5.41 sum 14.00 diff 3.17 ( 42.00 79.01) Ml 0.00 (138.32 263.07) Ml+s 3.17 ( 42.00 79.00) Sum of MulP: up = 17.17068 down = 10.82932 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 84.754895687 170.912051064 Total Orbital Moment (muB) 0.000000005 Angles 42.026238023 89.981969322 Total Moment (muB) 0.000000011 Angles 67.303220881 153.567002876 Mixing_weight= 0.001000000000 Uele = -36.869452198521 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 8.59 5.41 sum 14.00 diff 3.19 (138.00 259.01) Ml 0.00 ( 41.84 80.76) Ml+s 3.19 (138.00 259.00) 2 Cr MulP 8.59 5.41 sum 14.00 diff 3.19 ( 42.00 79.01) Ml 0.00 (138.16 260.76) Ml+s 3.19 ( 42.00 79.00) Sum of MulP: up = 17.18739 down = 10.81261 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000009 Angles 84.493434350 172.895593672 Total Orbital Moment (muB) 0.000000008 Angles 15.721233568 75.534953639 Total Moment (muB) 0.000000013 Angles 45.821455535 158.753440959 Mixing_weight= 0.012073470567 Uele = -36.820798315318 dUele = 0.048653883203 NormRD = 0.957691899384 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 (138.00 259.00) Ml 0.00 ( 71.09 17.63) Ml+s 4.18 (138.00 259.00) 2 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 ( 42.00 79.00) Ml 0.00 (108.91 197.63) Ml+s 4.18 ( 42.00 79.00) Sum of MulP: up = 18.18034 down = 9.81966 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 111.709312704 17.053498068 Total Orbital Moment (muB) 0.000000005 Angles 143.269927697 -85.794716458 Total Moment (muB) 0.000000011 Angles 130.163556310 -1.512246115 Mixing_weight= 0.018473518544 Uele = -32.864301595411 dUele = 3.956496719908 NormRD = 0.563692969646 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 (138.00 259.00) Ml 0.00 ( 71.17 17.54) Ml+s 4.18 (138.00 259.00) 2 Cr MulP 9.09 4.91 sum 14.00 diff 4.18 ( 42.00 79.00) Ml 0.00 (108.83 197.55) Ml+s 4.18 ( 42.00 79.00) Sum of MulP: up = 18.18105 down = 9.81895 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000010 Angles 112.830239384 18.948096191 Total Orbital Moment (muB) 0.000000008 Angles 136.913003933 -88.130589070 Total Moment (muB) 0.000000014 Angles 136.724079019 -16.164227113 Mixing_weight= 0.300000000000 Uele = -32.859868695487 dUele = 0.004432899924 NormRD = 0.553443811846 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.16 4.84 sum 14.00 diff 4.31 (138.00 259.00) Ml 0.00 ( 82.59 6.60) Ml+s 4.31 (138.00 259.00) 2 Cr MulP 9.16 4.84 sum 14.00 diff 4.31 ( 42.00 79.00) Ml 0.00 ( 97.41 186.60) Ml+s 4.31 ( 42.00 79.00) Sum of MulP: up = 18.31274 down = 9.68726 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000009 Angles 105.963461035 8.763071625 Total Orbital Moment (muB) 0.000000019 Angles 49.191718832 89.415725596 Total Moment (muB) 0.000000020 Angles 60.892170424 61.214610096 Mixing_weight= 0.300000000000 Uele = -32.868051839497 dUele = 0.008183144010 NormRD = 0.457934958800 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.21 4.79 sum 14.00 diff 4.41 (138.00 259.00) Ml 0.00 ( 91.56 -1.38) Ml+s 4.41 (138.00 259.00) 2 Cr MulP 9.21 4.79 sum 14.00 diff 4.41 ( 42.00 79.00) Ml 0.00 ( 88.44 178.62) Ml+s 4.41 ( 42.00 79.00) Sum of MulP: up = 18.41385 down = 9.58615 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000006 Angles 126.695936685 105.068338167 Total Orbital Moment (muB) 0.000000035 Angles 144.846605822 -89.715508406 Total Moment (muB) 0.000000036 Angles 154.315806884 265.697951624 Mixing_weight= 0.300000000000 Uele = -32.861463861410 dUele = 0.006587978087 NormRD = 0.378447969934 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.76 (138.00 259.00) Ml 0.00 (110.63 -19.44) Ml+s 4.76 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.76 ( 42.00 79.00) Ml 0.00 ( 69.27 160.45) Ml+s 4.76 ( 42.00 79.00) Sum of MulP: up = 18.76179 down = 9.23821 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000004 Angles 123.594268589 94.656137937 Total Orbital Moment (muB) 0.000000611 Angles 41.522648429 89.997615373 Total Moment (muB) 0.000000612 Angles 41.853562829 90.031561254 Mixing_weight= 0.300000000000 Uele = -32.767242054703 dUele = 0.094221806707 NormRD = 0.071512919781 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.37 4.63 sum 14.00 diff 4.74 (138.00 259.00) Ml 0.00 (106.17 -14.84) Ml+s 4.74 (138.00 259.00) 2 Cr MulP 9.37 4.63 sum 14.00 diff 4.74 ( 42.00 79.00) Ml 0.00 ( 74.73 166.03) Ml+s 4.74 ( 42.00 79.00) Sum of MulP: up = 18.73724 down = 9.26276 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 94.022451302 179.454193242 Total Orbital Moment (muB) 0.000004675 Angles 138.608052984 -89.994480012 Total Moment (muB) 0.000004676 Angles 138.611610095 269.904111258 Mixing_weight= 0.300000000000 Uele = -32.749465708141 dUele = 0.017776346563 NormRD = 0.021638871741 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (103.05 -11.82) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 72.63 163.96) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75075 down = 9.24925 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000007 Angles 10.599039447 143.319740154 Total Orbital Moment (muB) 0.000022308 Angles 41.463403465 90.003462996 Total Moment (muB) 0.000022313 Angles 41.453431161 90.007371502 Mixing_weight= 0.300000000000 Uele = -32.744410496804 dUele = 0.005055211337 NormRD = 0.004335078286 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (119.30 -29.74) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 95.28 184.69) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75378 down = 9.24622 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000042 Angles 138.842412322 -71.056270400 Total Orbital Moment (muB) 0.000186058 Angles 138.529438324 -89.996461326 Total Moment (muB) 0.000186099 Angles 138.529858962 -89.992241687 Mixing_weight= 0.300000000000 Uele = -32.743096435307 dUele = 0.001314061497 NormRD = 0.002941797660 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (104.12 -12.85) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.05 165.36) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75392 down = 9.24608 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 81.167374918 61.962971667 Total Orbital Moment (muB) 0.000009418 Angles 41.460552202 90.003107922 Total Moment (muB) 0.000009420 Angles 41.471102158 89.989701487 Mixing_weight= 0.300000000000 Uele = -32.743014824377 dUele = 0.000081610930 NormRD = 0.000992623557 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.96 166.26) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75445 down = 9.24555 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 127.738392617 63.098249537 Total Orbital Moment (muB) 0.000000067 Angles 42.487390184 89.962495645 Total Moment (muB) 0.000000067 Angles 46.727446059 87.747117515 Mixing_weight= 0.300000000000 Uele = -32.742732830948 dUele = 0.000281993429 NormRD = 0.000356678574 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.05 -13.75) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.98 166.28) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75468 down = 9.24532 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 127.766662073 80.336257048 Total Orbital Moment (muB) 0.000000163 Angles 139.350474569 -89.961692257 Total Moment (muB) 0.000000163 Angles 140.349857547 -89.750939651 Mixing_weight= 0.300000000000 Uele = -32.742564056981 dUele = 0.000168773967 NormRD = 0.000097450287 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75475 down = 9.24525 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 128.923624115 86.591162118 Total Orbital Moment (muB) 0.000000023 Angles 144.165823311 -89.829589836 Total Moment (muB) 0.000000024 Angles 156.980505940 -88.245893577 Mixing_weight= 0.300000000000 Uele = -32.742528258965 dUele = 0.000035798016 NormRD = 0.000023205538 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75476 down = 9.24524 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000008 Angles 116.778845979 130.436318808 Total Orbital Moment (muB) 0.000000007 Angles 163.668649459 -88.083501280 Total Moment (muB) 0.000000012 Angles 150.996425057 142.816871977 Mixing_weight= 0.300000000000 Uele = -32.742520271447 dUele = 0.000007987517 NormRD = 0.000006682466 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 124.615993084 111.081853631 Total Orbital Moment (muB) 0.000000006 Angles 168.080399724 -86.501374034 Total Moment (muB) 0.000000009 Angles 158.635892474 117.091750926 Mixing_weight= 0.300000000000 Uele = -32.742517027870 dUele = 0.000003243577 NormRD = 0.000000496221 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000007 Angles 127.522630035 56.915781965 Total Orbital Moment (muB) 0.000000007 Angles 57.476117030 89.520549333 Total Moment (muB) 0.000000011 Angles 93.720178017 73.283557437 Mixing_weight= 0.300000000000 Uele = -32.742516776934 dUele = 0.000000250936 NormRD = 0.000000039430 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000003 Angles 126.278788071 62.503763391 Total Orbital Moment (muB) 0.000000004 Angles 75.694653891 88.958154177 Total Moment (muB) 0.000000007 Angles 97.905540357 78.565406618 Mixing_weight= 0.300000000000 Uele = -32.742516768727 dUele = 0.000000008207 NormRD = 0.000000028880 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 128.357771207 67.497384039 Total Orbital Moment (muB) 0.000000002 Angles 129.017277654 87.240317169 Total Moment (muB) 0.000000007 Angles 128.937960403 73.869304620 Mixing_weight= 0.300000000000 Uele = -32.742516771464 dUele = 0.000000002737 NormRD = 0.000000020270 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000004 Angles 111.465009849 21.957020696 Total Orbital Moment (muB) 0.000000005 Angles 70.285605470 88.694523025 Total Moment (muB) 0.000000007 Angles 88.715654293 58.955748862 Mixing_weight= 0.300000000000 Uele = -32.742516773325 dUele = 0.000000001862 NormRD = 0.000000016525 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 127.388476125 60.686316518 Total Orbital Moment (muB) 0.000000002 Angles 128.460411920 87.058055659 Total Moment (muB) 0.000000007 Angles 128.391731922 69.203526237 Mixing_weight= 0.300000000000 Uele = -32.742516775711 dUele = 0.000000002386 NormRD = 0.000000009324 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 115.946368848 29.465987004 Total Orbital Moment (muB) 0.000000006 Angles 81.504590166 88.886396401 Total Moment (muB) 0.000000009 Angles 98.445842037 63.212108773 Mixing_weight= 0.300000000000 Uele = -32.742516779053 dUele = 0.000000003342 NormRD = 0.000000007885 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 (138.00 259.00) Ml 0.00 (105.03 -13.73) Ml+s 4.75 (138.00 259.00) 2 Cr MulP 9.38 4.62 sum 14.00 diff 4.75 ( 42.00 79.00) Ml 0.00 ( 74.97 166.27) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75477 down = 9.24523 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000005 Angles 115.232348542 28.346042744 Total Orbital Moment (muB) 0.000000006 Angles 80.827493561 88.876555016 Total Moment (muB) 0.000000009 Angles 97.536873763 62.862695632 Mixing_weight= 0.300000000000 Uele = -32.742516779034 dUele = 0.000000000019 NormRD = 0.000000007658 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Force calculation for LDA_U with dual Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00005218 Dx Dy Dz Total -0.00005218 -0.00000000 0.00000000 Core 134.48979036 0.00000000 0.00000000 Electron -134.48984254 -0.00000000 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -32.742516779034 Ukin = 82.303682354103 UH0 = -193.568713009044 UH1 = 0.056363065298 Una = -81.177801689065 Unl = -11.651520813792 Uxc0 = -13.947406208217 Uxc1 = -8.433187462672 Ucore = 51.859370402000 Uhub = 0.023954453105 Ucs = 0.000000000007 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -174.535258908278 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 15.61286 Set_OLP_Kin = 0.05662 Set_Nonlocal = 0.14499 Set_ProExpn_VNA = 0.20640 Set_Hamiltonian = 7.21267 Poisson = 1.23074 diagonalization = 0.05066 Mixing_DM = 0.01180 Force = 1.14773 Total_Energy = 0.17747 Set_Aden_Grid = 0.07893 Set_Orbitals_Grid = 0.10989 Set_Density_Grid = 3.16428 RestartFileDFT = 0.00612 Mulliken_Charge = 0.00131 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 22.440 0 22.440 readfile = 0 4.305 0 4.305 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 2.195 0 2.195 DFT = 0 15.613 0 15.613 *** In DFT *** Set_OLP_Kin = 0 0.057 0 0.057 Set_Nonlocal = 0 0.145 0 0.145 Set_ProExpn_VNA = 0 0.206 0 0.206 Set_Hamiltonian = 0 7.213 0 7.213 Poisson = 0 1.231 0 1.231 Diagonalization = 0 0.051 0 0.051 Mixing_DM = 0 0.012 0 0.012 Force = 0 1.148 0 1.148 Total_Energy = 0 0.177 0 0.177 Set_Aden_Grid = 0 0.079 0 0.079 Set_Orbitals_Grid = 0 0.110 0 0.110 Set_Density_Grid = 0 3.164 0 3.164 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 2.013 0 2.013 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 2 species and 4 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species O were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 4 estimated weight= 4.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 190 Average FNAN= 47.50000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 56 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 55 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 39 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 40 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 56 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0 TFNAN= 296 Average FNAN= 74.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 92 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 56 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 56 0 The system is bulk. lattice vectors (bohr) A = 8.381000000000, 4.190500000000, 4.190500000000 B = 4.190500000000, 8.381000000000, 4.190500000000 C = 4.190500000000, 4.190500000000, 8.381000000000 reciprocal lattice vectors (bohr^-1) RA = 1.124540980882, -0.374846993627, -0.374846993627 RB = -0.374846993627, 1.124540980882, -0.374846993627 RC = -0.374846993627, -0.374846993627, 1.124540980882 Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 8.381000000000, 4.190500000000, 4.190500000000 B = 4.190500000000, 8.381000000000, 4.190500000000 C = 4.190500000000, 4.190500000000, 8.381000000000 reciprocal lattice vectors (bohr^-1) RA = 1.124540980882, -0.374846993627, -0.374846993627 RB = -0.374846993627, 1.124540980882, -0.374846993627 RC = -0.374846993627, -0.374846993627, 1.124540980882 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 154.5613, 154.5613, 154.5613 Num. of grids of a-, b-, and c-axes = 20, 20, 20 Grid_Origin -4.819075000000 -5.866700000000 -6.914325000000 Cell_Volume = 294.345585170500 (Bohr^3) GridVol = 0.036793198146 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.419050000000, 0.209525000000, 0.209525000000 gtv_b = 0.209525000000, 0.419050000000, 0.209525000000 gtv_c = 0.209525000000, 0.209525000000, 0.419050000000 |gtv_a| = 0.513229338357 |gtv_b| = 0.513229338357 |gtv_c| = 0.513229338357 Num. of grids overlapping with atom 1 = 24591 Num. of grids overlapping with atom 2 = 24591 Num. of grids overlapping with atom 3 = 14239 Num. of grids overlapping with atom 4 = 14239 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370887 DM, time=1.137638 1 Mn MulP 8.3996 5.5151 sum 13.9147 diff 2.8845 2 Mn MulP 5.5151 8.3996 sum 13.9147 diff -2.8845 3 O MulP 3.5426 3.5426 sum 7.0853 diff 0.0000 4 O MulP 3.5426 3.5426 sum 7.0853 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -47.446430882756 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371590 DM, time=1.140073 1 Mn MulP 8.4006 5.5211 sum 13.9216 diff 2.8795 2 Mn MulP 5.5211 8.4006 sum 13.9216 diff -2.8795 3 O MulP 3.5392 3.5392 sum 7.0784 diff 0.0000 4 O MulP 3.5392 3.5392 sum 7.0784 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -47.388946239838 dUele = 0.057484642918 NormRD = 1.281803641488 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371118 DM, time=1.139283 1 Mn MulP 8.1565 6.5729 sum 14.7294 diff 1.5837 2 Mn MulP 6.5729 8.1565 sum 14.7294 diff -1.5837 3 O MulP 3.1353 3.1353 sum 6.2706 diff 0.0000 4 O MulP 3.1353 3.1353 sum 6.2706 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000002 Mixing_weight= 0.010000000000 Uele = -42.080880472714 dUele = 5.308065767123 NormRD = 1.855558528119 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370947 DM, time=1.137899 1 Mn MulP 8.1531 6.5717 sum 14.7248 diff 1.5814 2 Mn MulP 6.5717 8.1531 sum 14.7248 diff -1.5814 3 O MulP 3.1376 3.1376 sum 6.2752 diff 0.0000 4 O MulP 3.1376 3.1376 sum 6.2752 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000001 Mixing_weight= 0.200000000000 Uele = -42.071166409712 dUele = 0.009714063002 NormRD = 1.837513443983 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370719 DM, time=1.140127 1 Mn MulP 7.7779 6.3316 sum 14.1095 diff 1.4463 2 Mn MulP 6.3316 7.7779 sum 14.1095 diff -1.4463 3 O MulP 3.4453 3.4453 sum 6.8905 diff 0.0000 4 O MulP 3.4453 3.4453 sum 6.8905 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000000004 Mixing_weight= 0.200000000000 Uele = -42.388524951160 dUele = 0.317358541448 NormRD = 1.588488859012 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370454 DM, time=1.139270 1 Mn MulP 7.7245 6.3516 sum 14.0761 diff 1.3729 2 Mn MulP 6.3516 7.7245 sum 14.0761 diff -1.3729 3 O MulP 3.4619 3.4619 sum 6.9239 diff 0.0000 4 O MulP 3.4619 3.4619 sum 6.9239 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000028 Mixing_weight= 0.200000000000 Uele = -43.087402053610 dUele = 0.698877102450 NormRD = 1.272857928476 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370617 DM, time=1.127877 1 Mn MulP 7.6383 6.5548 sum 14.1931 diff 1.0835 2 Mn MulP 6.5548 7.6383 sum 14.1931 diff -1.0835 3 O MulP 3.4034 3.4034 sum 6.8069 diff -0.0000 4 O MulP 3.4034 3.4034 sum 6.8069 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000001382 Mixing_weight= 0.200000000000 Uele = -44.410595020841 dUele = 1.323192967231 NormRD = 0.653325188338 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370703 DM, time=1.129704 1 Mn MulP 7.5690 6.4535 sum 14.0225 diff 1.1155 2 Mn MulP 6.4535 7.5690 sum 14.0225 diff -1.1155 3 O MulP 3.4888 3.4888 sum 6.9775 diff 0.0000 4 O MulP 3.4888 3.4888 sum 6.9775 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000009955 Mixing_weight= 0.200000000000 Uele = -44.108449058890 dUele = 0.302145961950 NormRD = 0.325167465641 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.374458 DM, time=1.128518 1 Mn MulP 7.5896 6.5331 sum 14.1227 diff 1.0564 2 Mn MulP 6.5331 7.5896 sum 14.1227 diff -1.0564 3 O MulP 3.4387 3.4387 sum 6.8773 diff -0.0000 4 O MulP 3.4387 3.4387 sum 6.8773 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000160408 Mixing_weight= 0.200000000000 Uele = -44.260698992624 dUele = 0.152249933734 NormRD = 0.222909556939 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371373 DM, time=1.129494 1 Mn MulP 7.5561 6.5027 sum 14.0588 diff 1.0534 2 Mn MulP 6.5027 7.5561 sum 14.0588 diff -1.0533 3 O MulP 3.4706 3.4706 sum 6.9412 diff 0.0000 4 O MulP 3.4706 3.4706 sum 6.9412 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000003222143 Mixing_weight= 0.200000000000 Uele = -44.189309184688 dUele = 0.071389807936 NormRD = 0.042997289520 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371141 DM, time=1.130299 1 Mn MulP 7.5595 6.5178 sum 14.0774 diff 1.0417 2 Mn MulP 6.5178 7.5595 sum 14.0773 diff -1.0418 3 O MulP 3.4613 3.4613 sum 6.9226 diff -0.0000 4 O MulP 3.4613 3.4613 sum 6.9226 diff -0.0000 Sum of MulP: up = 20.99996 down = 21.00004 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000073025245 Mixing_weight= 0.200000000000 Uele = -44.203584060947 dUele = 0.014274876259 NormRD = 0.039946133737 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371123 DM, time=1.129637 1 Mn MulP 7.5573 6.5157 sum 14.0730 diff 1.0416 2 Mn MulP 6.5168 7.5574 sum 14.0743 diff -1.0406 3 O MulP 3.4632 3.4632 sum 6.9264 diff 0.0001 4 O MulP 3.4632 3.4632 sum 6.9264 diff 0.0001 Sum of MulP: up = 21.00059 down = 20.99941 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.001175682203 Mixing_weight= 0.200000000000 Uele = -44.193826851644 dUele = 0.009757209302 NormRD = 0.018194284623 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371175 DM, time=1.130028 1 Mn MulP 7.5564 6.5296 sum 14.0860 diff 1.0268 2 Mn MulP 6.4971 7.5543 sum 14.0514 diff -1.0573 3 O MulP 3.4649 3.4664 sum 6.9313 diff -0.0014 4 O MulP 3.4649 3.4664 sum 6.9313 diff -0.0014 Sum of MulP: up = 20.98335 down = 21.01665 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.033306044421 Mixing_weight= 0.200000000000 Uele = -44.188528003226 dUele = 0.005298848418 NormRD = 0.029910227037 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371051 DM, time=1.128968 1 Mn MulP 7.5553 6.5116 sum 14.0669 diff 1.0436 2 Mn MulP 6.5149 7.5555 sum 14.0703 diff -1.0406 3 O MulP 3.4658 3.4656 sum 6.9314 diff 0.0001 4 O MulP 3.4658 3.4656 sum 6.9314 diff 0.0001 Sum of MulP: up = 21.00165 down = 20.99835 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.003292210489 Mixing_weight= 0.200000000000 Uele = -44.188393335438 dUele = 0.000134667789 NormRD = 0.004079613632 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371074 DM, time=1.129187 1 Mn MulP 7.5553 6.5132 sum 14.0686 diff 1.0421 2 Mn MulP 6.5129 7.5553 sum 14.0682 diff -1.0424 3 O MulP 3.4658 3.4658 sum 6.9316 diff -0.0000 4 O MulP 3.4658 3.4658 sum 6.9316 diff -0.0000 Sum of MulP: up = 20.99982 down = 21.00018 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000360661459 Mixing_weight= 0.200000000000 Uele = -44.187019911494 dUele = 0.001373423944 NormRD = 0.001615955933 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371384 DM, time=1.129168 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5129 7.5553 sum 14.0682 diff -1.0424 3 O MulP 3.4659 3.4659 sum 6.9318 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9318 diff -0.0000 Sum of MulP: up = 20.99995 down = 21.00005 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000097414453 Mixing_weight= 0.200000000000 Uele = -44.187500092469 dUele = 0.000480180976 NormRD = 0.000698505990 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371417 DM, time=1.128872 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00002 down = 20.99998 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000030599010 Mixing_weight= 0.200000000000 Uele = -44.187612082683 dUele = 0.000111990214 NormRD = 0.000112616141 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371261 DM, time=1.130165 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00001 down = 20.99999 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000013494920 Mixing_weight= 0.200000000000 Uele = -44.187654947210 dUele = 0.000042864527 NormRD = 0.000032347201 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371424 DM, time=1.128878 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000001150146 Mixing_weight= 0.200000000000 Uele = -44.187662212183 dUele = 0.000007264974 NormRD = 0.000019400200 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371566 DM, time=1.129348 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 20.99999 down = 21.00001 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000014053470 Mixing_weight= 0.200000000000 Uele = -44.187677940364 dUele = 0.000015728181 NormRD = 0.000073013092 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371154 DM, time=1.130982 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000003021091 Mixing_weight= 0.200000000000 Uele = -44.187669968157 dUele = 0.000007972207 NormRD = 0.000033890755 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371123 DM, time=1.129347 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000563982 Mixing_weight= 0.200000000000 Uele = -44.187665028953 dUele = 0.000004939204 NormRD = 0.000011576374 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371536 DM, time=1.128719 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000125388 Mixing_weight= 0.200000000000 Uele = -44.187662341444 dUele = 0.000002687509 NormRD = 0.000002616655 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371079 DM, time=1.128236 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000006116 Mixing_weight= 0.200000000000 Uele = -44.187662025376 dUele = 0.000000316068 NormRD = 0.000001828534 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371468 DM, time=1.129934 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000095667 Mixing_weight= 0.200000000000 Uele = -44.187661892398 dUele = 0.000000132978 NormRD = 0.000001067409 Criterion = 0.000000000100 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371874 DM, time=1.129797 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000055245 Mixing_weight= 0.200000000000 Uele = -44.187661596715 dUele = 0.000000295683 NormRD = 0.000000219193 Criterion = 0.000000000100 ******************* MD= 1 SCF=27 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371131 DM, time=1.144047 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000047341 Mixing_weight= 0.200000000000 Uele = -44.187661591516 dUele = 0.000000005199 NormRD = 0.000000331648 Criterion = 0.000000000100 ******************* MD= 1 SCF=28 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370861 DM, time=1.128477 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000027226 Mixing_weight= 0.200000000000 Uele = -44.187661582785 dUele = 0.000000008731 NormRD = 0.000000055296 Criterion = 0.000000000100 ******************* MD= 1 SCF=29 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.371451 DM, time=1.129126 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000000003322 Mixing_weight= 0.200000000000 Uele = -44.187661592989 dUele = 0.000000010205 NormRD = 0.000000008831 Criterion = 0.000000000100 ******************* MD= 1 SCF=30 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.373874 DM, time=1.130009 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000004243 Mixing_weight= 0.200000000000 Uele = -44.187661589905 dUele = 0.000000003084 NormRD = 0.000000003962 Criterion = 0.000000000100 ******************* MD= 1 SCF=31 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.372258 DM, time=1.142980 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000276 Mixing_weight= 0.200000000000 Uele = -44.187661589646 dUele = 0.000000000259 NormRD = 0.000000000362 Criterion = 0.000000000100 ******************* MD= 1 SCF=32 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 Eigen, time=0.370945 DM, time=1.128258 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5130 7.5553 sum 14.0683 diff -1.0423 3 O MulP 3.4659 3.4659 sum 6.9317 diff -0.0000 4 O MulP 3.4659 3.4659 sum 6.9317 diff 0.0000 Sum of MulP: up = 21.00000 down = 21.00000 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.000000000042 Mixing_weight= 0.200000000000 Uele = -44.187661589631 dUele = 0.000000000015 NormRD = 0.000000000184 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 40.15411378 Dx Dy Dz Total -29.31745605 -1.94882147 -27.36862655 Core 287.58223768 223.67507375 63.90716393 Electron -316.89969373 -225.62389522 -91.27579048 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -44.187661589631 Ukin = 133.166815543135 UH0 = -2588.591039340980 UH1 = 0.198260503947 Una = -135.548901047220 Unl = -4.734453863154 Uxc0 = -16.912293531313 Uxc1 = -16.912293531314 Ucore = 2386.383601473770 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -242.950303793130 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 110.45934 Set_OLP_Kin = 4.04369 Set_Nonlocal = 6.55880 Set_ProExpn_VNA = 10.04513 Set_Hamiltonian = 11.85503 Poisson = 0.02997 diagonalization = 60.23334 Mixing_DM = 0.97963 Force = 7.03620 Total_Energy = 5.05525 Set_Aden_Grid = 0.01104 Set_Orbitals_Grid = 0.02834 Set_Density_Grid = 4.56679 RestartFileDFT = 0.00125 Mulliken_Charge = 0.00814 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 118.124 0 118.124 readfile = 0 6.979 0 6.979 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.092 0 0.092 DFT = 0 110.459 0 110.459 *** In DFT *** Set_OLP_Kin = 0 4.044 0 4.044 Set_Nonlocal = 0 6.559 0 6.559 Set_ProExpn_VNA = 0 10.045 0 10.045 Set_Hamiltonian = 0 11.855 0 11.855 Poisson = 0 0.030 0 0.030 Diagonalization = 0 60.233 0 60.233 Mixing_DM = 0 0.980 0 0.980 Force = 0 7.036 0 7.036 Total_Energy = 0 5.055 0 5.055 Set_Aden_Grid = 0 0.011 0 0.011 Set_Orbitals_Grid = 0 0.028 0 0.028 Set_Density_Grid = 0 4.567 0 4.567 RestartFileDFT = 0 0.001 0 0.001 Mulliken_Charge = 0 0.008 0 0.008 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.007 0 0.007 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 0.490542671827 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Ga were normally found. PAOs of species As were normally found. VPSs of species Ga were normally found. Ga_PBE13.vps is j-dependent. VPSs of species As were normally found. As_PBE13.vps is j-dependent. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 94 Average FNAN= 47.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 47 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 47 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 86 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 86 0 TFNAN= 172 Average FNAN= 86.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 86 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 86 0 The system is bulk. lattice vectors (bohr) A = 5.338475917735, 5.338475917735, 0.000000000000 B = 5.338475917735, 0.000000000000, 5.338475917735 C = 0.000000000000, 5.338475917735, 5.338475917735 reciprocal lattice vectors (bohr^-1) RA = 0.588481188639, 0.588481188639, -0.588481188639 RB = 0.588481188639, -0.588481188639, 0.588481188639 RC = -0.588481188639, 0.588481188639, 0.588481188639 Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 5.338475917735, 5.338475917735, 0.000000000000 B = 5.338475917735, 0.000000000000, 5.338475917735 C = 0.000000000000, 5.338475917735, 5.338475917735 reciprocal lattice vectors (bohr^-1) RA = 0.588481188639, 0.588481188639, -0.588481188639 RB = 0.588481188639, -0.588481188639, 0.588481188639 RC = -0.588481188639, 0.588481188639, 0.588481188639 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 149.6060, 149.6060, 149.6060 Num. of grids of a-, b-, and c-axes = 24, 24, 24 Grid_Origin -3.781420441729 -3.781420441729 -3.781420441729 Cell_Volume = 304.285921694952 (Bohr^3) GridVol = 0.022011423734 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.222436496572, 0.222436496572, 0.000000000000 gtv_b = 0.222436496572, 0.000000000000, 0.222436496572 gtv_c = 0.000000000000, 0.222436496572, 0.222436496572 |gtv_a| = 0.314572710219 |gtv_b| = 0.314572710219 |gtv_c| = 0.314572710219 Num. of grids overlapping with atom 1 = 65520 Num. of grids overlapping with atom 2 = 65520 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.302145 DM, time=2.726324 1 Ga MulP 6.39 6.39 sum 12.79 diff 0.00 ( 36.69 206.56) Ml 0.00 (143.30 26.57) Ml+s 0.00 (143.29 26.57) 2 As MulP 7.61 7.61 sum 15.21 diff 0.00 (143.31 26.56) Ml 0.00 (143.31 26.57) Ml+s 0.00 (143.31 26.56) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.292427458 26.568325413 Total Orbital Moment (muB) 0.000000001 Angles 143.300142866 26.565050591 Total Moment (muB) 0.000000001 Angles 143.299856235 26.565172274 Mixing_weight= 0.100000000000 Uele = -24.757084715320 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.311214 DM, time=2.620806 1 Ga MulP 6.42 6.42 sum 12.84 diff 0.00 ( 33.89 203.98) Ml 0.00 (143.28 26.56) Ml+s 0.00 (142.29 27.37) 2 As MulP 7.58 7.58 sum 15.16 diff 0.00 (145.47 24.58) Ml 0.00 (143.28 26.56) Ml+s 0.00 (143.95 25.98) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.219609487 26.541278880 Total Orbital Moment (muB) 0.000000001 Angles 143.280424666 26.560509187 Total Moment (muB) 0.000000001 Angles 143.277979222 26.559734841 Mixing_weight= 0.108039629762 Uele = -24.772940094677 dUele = 0.015855379357 NormRD = 0.272788765867 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292432 DM, time=3.026011 1 Ga MulP 6.44 6.44 sum 12.88 diff 0.00 ( 30.90 201.25) Ml 0.00 (143.27 26.55) Ml+s 0.00 (141.16 28.10) 2 As MulP 7.56 7.56 sum 15.12 diff 0.00 (147.70 22.67) Ml 0.00 (143.26 26.56) Ml+s 0.00 (144.55 25.53) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.184941432 26.512889856 Total Orbital Moment (muB) 0.000000002 Angles 143.265924821 26.557293923 Total Moment (muB) 0.000000002 Angles 143.262451862 26.555386026 Mixing_weight= 0.385300982983 Uele = -24.791645405959 dUele = 0.018705311282 NormRD = 0.231404122543 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.294950 DM, time=2.600153 1 Ga MulP 6.50 6.50 sum 13.01 diff 0.00 ( 24.62 192.96) Ml 0.00 (143.25 26.54) Ml+s 0.00 (138.02 29.98) 2 As MulP 7.50 7.50 sum 14.99 diff 0.00 (151.98 17.97) Ml 0.00 (143.23 26.56) Ml+s 0.00 (145.51 24.74) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 143.125683665 26.477917728 Total Orbital Moment (muB) 0.000000002 Angles 143.235693670 26.553729758 Total Moment (muB) 0.000000003 Angles 143.229968881 26.549774166 Mixing_weight= 0.050000000000 Uele = -24.857567150409 dUele = 0.065921744450 NormRD = 0.066840997269 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.297520 DM, time=2.614465 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.72 74.68) Ml 0.00 (143.12 26.50) Ml+s 0.00 (124.12 32.74) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (170.40 -39.00) Ml 0.00 (143.07 26.56) Ml+s 0.00 (150.12 22.54) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.548897604 26.258914051 Total Orbital Moment (muB) 0.000000003 Angles 143.088701420 26.539970167 Total Moment (muB) 0.000000003 Angles 143.057930099 26.523750346 Mixing_weight= 0.050000000000 Uele = -25.013260823154 dUele = 0.155693672745 NormRD = 0.002538264353 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292208 DM, time=2.594864 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 14.93 80.67) Ml 0.00 (143.13 26.50) Ml+s 0.00 (124.52 33.05) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (169.58 -32.76) Ml 0.00 (143.09 26.56) Ml+s 0.00 (149.82 22.51) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.613549233 26.356979177 Total Orbital Moment (muB) 0.000000003 Angles 143.103644506 26.541408518 Total Moment (muB) 0.000000003 Angles 143.075692371 26.530774144 Mixing_weight= 0.050000000000 Uele = -25.008449228878 dUele = 0.004811594276 NormRD = 0.000419145623 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292632 DM, time=2.596317 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.50 82.14) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.68 33.38) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (169.15 -34.02) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.80 22.30) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.645053533 26.401446995 Total Orbital Moment (muB) 0.000000003 Angles 143.112936153 26.541018414 Total Moment (muB) 0.000000003 Angles 143.086287250 26.532986256 Mixing_weight= 0.050000000000 Uele = -25.006828615005 dUele = 0.001620613873 NormRD = 0.000031298302 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.291686 DM, time=2.598282 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.45) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.82 33.54) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.86 -33.73) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.74 22.22) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.668429204 26.406594092 Total Orbital Moment (muB) 0.000000003 Angles 143.115769076 26.540819133 Total Moment (muB) 0.000000003 Angles 143.090295077 26.533099586 Mixing_weight= 0.050000000000 Uele = -25.006834211011 dUele = 0.000005596006 NormRD = 0.000001114738 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292265 DM, time=2.597175 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.79) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.86 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.80 -33.52) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.661443636 26.406285210 Total Orbital Moment (muB) 0.000000003 Angles 143.115693524 26.540763328 Total Moment (muB) 0.000000003 Angles 143.089829418 26.533029097 Mixing_weight= 0.050000000000 Uele = -25.006831906781 dUele = 0.000002304230 NormRD = 0.000000240971 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292183 DM, time=2.595607 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.64 83.89) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.79 -33.42) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.659549112 26.406211550 Total Orbital Moment (muB) 0.000000003 Angles 143.115738101 26.540757383 Total Moment (muB) 0.000000003 Angles 143.089765200 26.533019418 Mixing_weight= 0.050000000000 Uele = -25.006831994248 dUele = 0.000000087468 NormRD = 0.000000015057 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.294481 DM, time=2.598231 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.94) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.39) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.72 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.665695635 26.406048825 Total Orbital Moment (muB) 0.000000003 Angles 143.115719208 26.540759635 Total Moment (muB) 0.000000003 Angles 143.090094036 26.533012198 Mixing_weight= 0.050000000000 Uele = -25.006832071159 dUele = 0.000000076911 NormRD = 0.000000001342 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.293675 DM, time=2.601128 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.95) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.88 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.38) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.666489297 26.406340628 Total Orbital Moment (muB) 0.000000003 Angles 143.115725000 26.540750274 Total Moment (muB) 0.000000003 Angles 143.090144175 26.533020137 Mixing_weight= 0.050000000000 Uele = -25.006832075153 dUele = 0.000000003994 NormRD = 0.000000000282 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.292699 DM, time=2.599545 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.95) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.88 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.37) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.664786608 26.406188619 Total Orbital Moment (muB) 0.000000003 Angles 143.115733155 26.540755282 Total Moment (muB) 0.000000003 Angles 143.090055895 26.533016127 Mixing_weight= 0.050000000000 Uele = -25.006832076290 dUele = 0.000000001137 NormRD = 0.000000000003 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=1.293347 DM, time=2.597113 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.63 83.96) Ml 0.00 (143.14 26.50) Ml+s 0.00 (124.87 33.57) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (168.78 -33.37) Ml 0.00 (143.10 26.56) Ml+s 0.00 (149.71 22.20) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000000 Angles 142.666040580 26.406051694 Total Orbital Moment (muB) 0.000000003 Angles 143.115732417 26.540755355 Total Moment (muB) 0.000000003 Angles 143.090125948 26.533008328 Mixing_weight= 0.050000000000 Uele = -25.006832076281 dUele = 0.000000000009 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.88168887 Dx Dy Dz Total -0.50904330 -0.50904330 -0.50904330 Core 101.76794404 101.76794404 101.76794404 Electron -102.27698735 -102.27698735 -102.27698735 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -25.006832076281 Ukin = 188.308711806908 UH0 = -1800.873200360719 UH1 = 0.005892510372 Una = -121.370569258996 Unl = -60.390728538011 Uxc0 = -16.544959312003 Uxc1 = -16.544959235992 Ucore = 1644.494082264319 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -182.915730124121 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 107.20260 Set_OLP_Kin = 2.50805 Set_Nonlocal = 7.47845 Set_ProExpn_VNA = 6.33811 Set_Hamiltonian = 12.18546 Poisson = 0.01029 diagonalization = 55.32585 Mixing_DM = 0.11764 Force = 13.13993 Total_Energy = 3.28923 Set_Aden_Grid = 0.02749 Set_Orbitals_Grid = 0.04725 Set_Density_Grid = 6.58853 RestartFileDFT = 0.00212 Mulliken_Charge = 0.00430 FFT(2D)_Density = 0.03047 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 116.666 0 116.666 readfile = 0 8.406 0 8.406 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.113 0 0.113 DFT = 0 107.203 0 107.203 *** In DFT *** Set_OLP_Kin = 0 2.508 0 2.508 Set_Nonlocal = 0 7.478 0 7.478 Set_ProExpn_VNA = 0 6.338 0 6.338 Set_Hamiltonian = 0 12.185 0 12.185 Poisson = 0 0.010 0 0.010 Diagonalization = 0 55.326 0 55.326 Mixing_DM = 0 0.118 0 0.118 Force = 0 13.140 0 13.140 Total_Energy = 0 3.289 0 3.289 Set_Aden_Grid = 0 0.027 0 0.027 Set_Orbitals_Grid = 0 0.047 0 0.047 Set_Density_Grid = 0 6.589 0 6.589 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.004 0 0.004 FFT(2D)_Density = 0 0.030 0 0.030 Others = 0 0.109 0 0.109 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.835284 0.000000 0.000000 0.000000 10.020619 0.000000 0.000000 0.000000 8.546322 widened unit cell to fit energy cutoff (Ang.) A = 10.200355 0.000000 0.000000 (80) B = 0.000000 10.200355 0.000000 (80) C = 0.000000 0.000000 8.925311 (70) Automatic determination of Kerker_factor: 1.812821005457 Your input file was normally read. The system includes 4 species and 10 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. PAOs of species N were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species N were normally found. N_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 10 estimated weight= 10.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 1 ct_AN= 10 FNAN SNAN 9 0 TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 9 0 TFNAN= 90 Average FNAN= 9.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 6 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 7 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 8 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 9 FNAN SNAN 9 0 CpyCell= 2 ct_AN= 10 FNAN SNAN 9 0 The system is molecule. lattice vectors (bohr) A = 19.275875902519, 0.000000000000, 0.000000000000 B = 0.000000000000, 19.275875902519, 0.000000000000 C = 0.000000000000, 0.000000000000, 16.866391414704 reciprocal lattice vectors (bohr^-1) RA = 0.325961078965, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.325961078965, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.372526947389 Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 19.275875902519, 0.000000000000, 0.000000000000 B = 0.000000000000, 19.275875902519, 0.000000000000 C = 0.000000000000, 0.000000000000, 16.866391414704 reciprocal lattice vectors (bohr^-1) RA = 0.325961078965, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.325961078965, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.372526947389 Required cutoff energy (Ryd) for 3D-grids = 170.0000 Used cutoff energy (Ryd) for 3D-grids = 170.0010, 170.0010, 170.0010 Num. of grids of a-, b-, and c-axes = 80, 80, 70 Grid_Origin -9.517463726869 -9.517463348923 -8.312721671934 Cell_Volume = 6266.866136064820 (Bohr^3) GridVol = 0.013988540482 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.240948448781, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.240948448781, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.240948448781 |gtv_a| = 0.240948448781 |gtv_b| = 0.240948448781 |gtv_c| = 0.240948448781 Num. of grids overlapping with atom 1 = 37419 Num. of grids overlapping with atom 2 = 37432 Num. of grids overlapping with atom 3 = 37439 Num. of grids overlapping with atom 4 = 37427 Num. of grids overlapping with atom 5 = 37404 Num. of grids overlapping with atom 6 = 37425 Num. of grids overlapping with atom 7 = 37443 Num. of grids overlapping with atom 8 = 37413 Num. of grids overlapping with atom 9 = 37427 Num. of grids overlapping with atom 10 = 37434 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 1.8241 1.8241 sum 3.6483 2 C MulP 1.1642 1.1642 sum 2.3284 3 O MulP 3.5072 3.5072 sum 7.0144 4 N MulP 3.1315 3.1315 sum 6.2629 5 H MulP 0.4946 0.4946 sum 0.9893 6 H MulP 0.4943 0.4943 sum 0.9886 7 O MulP 3.6013 3.6013 sum 7.2025 8 H MulP 0.2221 0.2221 sum 0.4441 9 H MulP 0.2802 0.2802 sum 0.5604 10 H MulP 0.2806 0.2806 sum 0.5611 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -16.248989074260 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 1.9161 1.9161 sum 3.8322 2 C MulP 1.3046 1.3046 sum 2.6092 3 O MulP 3.4548 3.4548 sum 6.9096 4 N MulP 3.0613 3.0613 sum 6.1226 5 H MulP 0.4639 0.4639 sum 0.9278 6 H MulP 0.4670 0.4670 sum 0.9339 7 O MulP 3.5098 3.5098 sum 7.0197 8 H MulP 0.2329 0.2329 sum 0.4658 9 H MulP 0.2944 0.2944 sum 0.5888 10 H MulP 0.2952 0.2952 sum 0.5904 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.013793373902 Uele = -16.187736167957 dUele = 0.061252906303 NormRD = 2.499971568959 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 1.9248 1.9248 sum 3.8496 2 C MulP 1.3191 1.3191 sum 2.6382 3 O MulP 3.4493 3.4493 sum 6.8986 4 N MulP 3.0544 3.0544 sum 6.1088 5 H MulP 0.4610 0.4610 sum 0.9220 6 H MulP 0.4643 0.4643 sum 0.9287 7 O MulP 3.5003 3.5003 sum 7.0007 8 H MulP 0.2341 0.2341 sum 0.4683 9 H MulP 0.2958 0.2958 sum 0.5917 10 H MulP 0.2967 0.2967 sum 0.5934 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.200000000000 Uele = -16.177409830010 dUele = 0.010326337947 NormRD = 2.440633506586 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.0499 2.0499 sum 4.0997 2 C MulP 1.5443 1.5443 sum 3.0885 3 O MulP 3.3710 3.3710 sum 6.7420 4 N MulP 2.9554 2.9554 sum 5.9109 5 H MulP 0.4201 0.4201 sum 0.8403 6 H MulP 0.4283 0.4283 sum 0.8565 7 O MulP 3.3451 3.3451 sum 6.6903 8 H MulP 0.2516 0.2516 sum 0.5032 9 H MulP 0.3165 0.3165 sum 0.6329 10 H MulP 0.3178 0.3178 sum 0.6356 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.200000000000 Uele = -16.057865653726 dUele = 0.119544176283 NormRD = 1.621101739937 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.1268 2.1268 sum 4.2536 2 C MulP 1.6800 1.6800 sum 3.3600 3 O MulP 3.3213 3.3213 sum 6.6426 4 N MulP 2.8968 2.8968 sum 5.7936 5 H MulP 0.3952 0.3952 sum 0.7903 6 H MulP 0.4067 0.4067 sum 0.8135 7 O MulP 3.2533 3.2533 sum 6.5066 8 H MulP 0.2622 0.2622 sum 0.5244 9 H MulP 0.3282 0.3282 sum 0.6563 10 H MulP 0.3295 0.3295 sum 0.6591 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.073154107681 dUele = 0.015288453954 NormRD = 1.165092379308 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2287 2.2287 sum 4.4574 2 C MulP 1.7590 1.7590 sum 3.5179 3 O MulP 3.2203 3.2203 sum 6.4406 4 N MulP 2.8161 2.8161 sum 5.6322 5 H MulP 0.3585 0.3585 sum 0.7170 6 H MulP 0.3749 0.3749 sum 0.7497 7 O MulP 3.2803 3.2803 sum 6.5606 8 H MulP 0.2753 0.2753 sum 0.5506 9 H MulP 0.3437 0.3437 sum 0.6874 10 H MulP 0.3433 0.3433 sum 0.6866 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.605760164722 dUele = 0.532606057041 NormRD = 0.385112129906 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2254 2.2254 sum 4.4509 2 C MulP 1.7314 1.7314 sum 3.4628 3 O MulP 3.2600 3.2600 sum 6.5200 4 N MulP 2.8179 2.8179 sum 5.6359 5 H MulP 0.3609 0.3609 sum 0.7218 6 H MulP 0.3748 0.3748 sum 0.7496 7 O MulP 3.2701 3.2701 sum 6.5401 8 H MulP 0.2713 0.2713 sum 0.5427 9 H MulP 0.3447 0.3447 sum 0.6894 10 H MulP 0.3435 0.3435 sum 0.6870 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.609798371372 dUele = 0.004038206651 NormRD = 0.370678463201 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2398 2.2398 sum 4.4796 2 C MulP 1.8397 1.8397 sum 3.6793 3 O MulP 3.2487 3.2487 sum 6.4974 4 N MulP 2.8157 2.8157 sum 5.6314 5 H MulP 0.3546 0.3546 sum 0.7092 6 H MulP 0.3705 0.3705 sum 0.7409 7 O MulP 3.1726 3.1726 sum 6.3453 8 H MulP 0.2741 0.2741 sum 0.5482 9 H MulP 0.3430 0.3430 sum 0.6860 10 H MulP 0.3414 0.3414 sum 0.6828 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.586752944485 dUele = 0.023045426887 NormRD = 0.077763231392 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2404 2.2404 sum 4.4808 2 C MulP 1.8243 1.8243 sum 3.6486 3 O MulP 3.2445 3.2445 sum 6.4890 4 N MulP 2.8114 2.8114 sum 5.6227 5 H MulP 0.3552 0.3552 sum 0.7105 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1906 3.1906 sum 6.3812 8 H MulP 0.2745 0.2745 sum 0.5490 9 H MulP 0.3444 0.3444 sum 0.6888 10 H MulP 0.3427 0.3427 sum 0.6854 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.585488977783 dUele = 0.001263966702 NormRD = 0.018552750082 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2393 2.2393 sum 4.4786 2 C MulP 1.8261 1.8261 sum 3.6522 3 O MulP 3.2444 3.2444 sum 6.4888 4 N MulP 2.8136 2.8136 sum 5.6271 5 H MulP 0.3554 0.3554 sum 0.7107 6 H MulP 0.3720 0.3720 sum 0.7441 7 O MulP 3.1889 3.1889 sum 6.3778 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3438 0.3438 sum 0.6876 10 H MulP 0.3420 0.3420 sum 0.6841 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.591890611626 dUele = 0.006401633843 NormRD = 0.002305892216 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4788 2 C MulP 1.8266 1.8266 sum 3.6532 3 O MulP 3.2444 3.2444 sum 6.4887 4 N MulP 2.8131 2.8131 sum 5.6263 5 H MulP 0.3553 0.3553 sum 0.7107 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3771 8 H MulP 0.2745 0.2745 sum 0.5490 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3422 0.3422 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592453744180 dUele = 0.000563132553 NormRD = 0.000456886915 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2395 2.2395 sum 4.4790 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4886 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673678181 dUele = 0.000219934001 NormRD = 0.000126507673 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592653320764 dUele = 0.000020357416 NormRD = 0.000034464028 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592675743026 dUele = 0.000022422262 NormRD = 0.000004931521 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673058191 dUele = 0.000002684835 NormRD = 0.000001348064 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673347288 dUele = 0.000000289097 NormRD = 0.000000174135 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673289204 dUele = 0.000000058084 NormRD = 0.000000029698 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673269483 dUele = 0.000000019721 NormRD = 0.000000009809 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281901 dUele = 0.000000012418 NormRD = 0.000000001783 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281402 dUele = 0.000000000499 NormRD = 0.000000000231 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.2394 2.2394 sum 4.4789 2 C MulP 1.8266 1.8266 sum 3.6531 3 O MulP 3.2443 3.2443 sum 6.4887 4 N MulP 2.8132 2.8132 sum 5.6264 5 H MulP 0.3553 0.3553 sum 0.7106 6 H MulP 0.3720 0.3720 sum 0.7440 7 O MulP 3.1886 3.1886 sum 6.3772 8 H MulP 0.2745 0.2745 sum 0.5491 9 H MulP 0.3439 0.3439 sum 0.6878 10 H MulP 0.3421 0.3421 sum 0.6843 Sum of MulP: up = 15.00000 down = 15.00000 total= 30.00000 ideal(neutral)= 30.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.020000000000 Uele = -16.592673281475 dUele = 0.000000000073 NormRD = 0.000000000012 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.64091870 Dx Dy Dz Total -0.84978567 -0.47765370 1.31997175 Core 52.30611990 -19.89965695 -18.94716183 Electron -53.15590557 19.42200325 20.26713358 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -16.592673281475 Ukin = 40.401553344528 UH0 = -144.142599850953 UH1 = 0.336294152990 Una = -43.586120737269 Unl = 6.167545195960 Uxc0 = -7.920048475370 Uxc1 = -7.920048475370 Ucore = 99.950365047936 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -56.713059797547 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 13.96836 Set_OLP_Kin = 0.21459 Set_Nonlocal = 0.42769 Set_ProExpn_VNA = 0.56227 Set_Hamiltonian = 6.79847 Poisson = 0.43293 diagonalization = 0.02389 Mixing_DM = 1.58190 Force = 0.82301 Total_Energy = 1.91923 Set_Aden_Grid = 0.05604 Set_Orbitals_Grid = 0.11199 Set_Density_Grid = 0.63125 RestartFileDFT = 0.00172 Mulliken_Charge = 0.00184 FFT(2D)_Density = 0.34352 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 26.848 0 26.848 readfile = 0 11.476 0 11.476 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.974 0 0.974 DFT = 0 13.968 0 13.968 *** In DFT *** Set_OLP_Kin = 0 0.215 0 0.215 Set_Nonlocal = 0 0.428 0 0.428 Set_ProExpn_VNA = 0 0.562 0 0.562 Set_Hamiltonian = 0 6.798 0 6.798 Poisson = 0 0.433 0 0.433 Diagonalization = 0 0.024 0 0.024 Mixing_DM = 0 1.582 0 1.582 Force = 0 0.823 0 0.823 Total_Energy = 0 1.919 0 1.919 Set_Aden_Grid = 0 0.056 0 0.056 Set_Orbitals_Grid = 0 0.112 0 0.112 Set_Density_Grid = 0 0.631 0 0.631 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.344 0 0.344 Others = 0 0.038 0 0.038 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 1 species and 4 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 4 estimated weight= 4.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 112 Average FNAN= 28.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 28 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 28 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 36 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 36 0 TFNAN= 144 Average FNAN= 36.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 3 FNAN SNAN 36 0 CpyCell= 3 ct_AN= 4 FNAN SNAN 36 0 The system is slab. lattice vectors (bohr) A = 8.050232711346, 0.000000000000, 0.000000000000 B = 0.000000000000, 4.647804022935, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.780497351129, 0.000000000000, 0.000000000000 RB = 0.000000000000, 1.351861067329, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 8.050232711346, 0.000000000000, 0.000000000000 B = 0.000000000000, 4.647804022935, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.780497351129, 0.000000000000, 0.000000000000 RB = 0.000000000000, 1.351861067329, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 155.9491, 148.0298, 155.4621 Num. of grids of a-, b-, and c-axes = 32, 18, 75 Grid_Origin -1.215920565776 -1.032845407758 -9.322648210323 Cell_Volume = 707.058061397437 (Bohr^3) GridVol = 0.016367084755 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.251569772230, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.258211334607, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 |gtv_a| = 0.251569772230 |gtv_b| = 0.258211334607 |gtv_c| = 0.251963465144 Num. of grids overlapping with atom 1 = 31988 Num. of grids overlapping with atom 2 = 31988 Num. of grids overlapping with atom 3 = 31988 Num. of grids overlapping with atom 4 = 31988 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027771 DM, time=0.031403 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.010000000000 Uele = -6.143694467938 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000001000 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027718 DM, time=0.031303 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -6.147300911221 dUele = 0.003606443283 NormRD = 0.825378479220 Criterion = 0.000000001000 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027677 DM, time=0.031353 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.961858684592 dUele = 1.814557773370 NormRD = 0.176574055137 Criterion = 0.000000001000 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027664 DM, time=0.031357 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.961938002215 dUele = 0.000079317623 NormRD = 0.176226329309 Criterion = 0.000000001000 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027775 DM, time=0.031385 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.960369177590 dUele = 0.001568824625 NormRD = 0.175738707802 Criterion = 0.000000001000 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027674 DM, time=0.031347 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.958804688377 dUele = 0.001564489213 NormRD = 0.175252435751 Criterion = 0.000000001000 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027656 DM, time=0.031377 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.394319351711 dUele = 0.564485336666 NormRD = 0.002281732134 Criterion = 0.000000001000 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027782 DM, time=0.031622 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.397202530685 dUele = 0.002883178974 NormRD = 0.000508820336 Criterion = 0.000000001000 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027692 DM, time=0.031388 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395840220955 dUele = 0.001362309730 NormRD = 0.000137288817 Criterion = 0.000000001000 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027714 DM, time=0.031412 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395619488865 dUele = 0.000220732090 NormRD = 0.000031726445 Criterion = 0.000000001000 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027836 DM, time=0.031386 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395545815846 dUele = 0.000073673018 NormRD = 0.000000207942 Criterion = 0.000000001000 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027665 DM, time=0.031366 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546285956 dUele = 0.000000470110 NormRD = 0.000000001995 Criterion = 0.000000001000 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027735 DM, time=0.031372 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546281067 dUele = 0.000000004889 NormRD = 0.000000001121 Criterion = 0.000000001000 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: 0.00000 Eigen, time=0.027642 DM, time=0.031439 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 3 C MulP 2.0000 2.0000 sum 4.0000 4 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 8.00000 down = 8.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.002000000000 Uele = -7.395546281112 dUele = 0.000000000046 NormRD = 0.000000000042 Criterion = 0.000000001000 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00004515 Dx Dy Dz Total -0.00004144 -0.00001794 0.00000000 Core 109.12885846 47.25417904 0.00000000 Electron -109.12889990 -47.25419698 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -7.395546281112 Ukin = 16.946666857957 UH0 = -205.149225762336 UH1 = 0.050889696412 Una = -11.516265701445 Unl = -2.244592973849 Uxc0 = -3.886833893790 Uxc1 = -3.886833893790 Ucore = 186.366267826204 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -23.319927844636 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 11.71632 Set_OLP_Kin = 0.95405 Set_Nonlocal = 2.35151 Set_ProExpn_VNA = 2.02673 Set_Hamiltonian = 1.45198 Poisson = 0.04759 diagonalization = 0.84042 Mixing_DM = 0.00885 Force = 0.94225 Total_Energy = 2.44762 Set_Aden_Grid = 0.01940 Set_Orbitals_Grid = 0.04169 Set_Density_Grid = 0.57931 RestartFileDFT = 0.00054 Mulliken_Charge = 0.00111 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 15.422 0 15.422 readfile = 0 3.198 0 3.198 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.117 0 0.117 DFT = 0 11.716 0 11.716 *** In DFT *** Set_OLP_Kin = 0 0.954 0 0.954 Set_Nonlocal = 0 2.352 0 2.352 Set_ProExpn_VNA = 0 2.027 0 2.027 Set_Hamiltonian = 0 1.452 0 1.452 Poisson = 0 0.048 0 0.048 Diagonalization = 0 0.840 0 0.840 Mixing_DM = 0 0.009 0 0.009 Force = 0 0.942 0 0.942 Total_Energy = 0 2.448 0 2.448 Set_Aden_Grid = 0 0.019 0 0.019 Set_Orbitals_Grid = 0 0.042 0 0.042 Set_Density_Grid = 0 0.579 0 0.579 RestartFileDFT = 0 0.001 0 0.001 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.003 0 0.003 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 1.503796160858 direction (x, y, z) = 0.00000 1.00000 0.00000 magnitude (10^9 V/m) = 1.00000 Your input file was normally read. The system includes 2 species and 3 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 155.4621, 155.4621, 155.4621 Num. of grids of a-, b-, and c-axes = 75, 75, 75 Grid_Origin -9.322648210323 -8.584395257451 -9.322648210323 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.015996048681 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.251963465144, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.251963465144, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 |gtv_a| = 0.251963465144 |gtv_b| = 0.251963465144 |gtv_c| = 0.251963465144 Num. of grids overlapping with atom 1 = 56559 Num. of grids overlapping with atom 2 = 56556 Num. of grids overlapping with atom 3 = 56556 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 O MulP 3.5901 3.5901 sum 7.1801 2 H MulP 0.2050 0.2050 sum 0.4099 3 H MulP 0.2050 0.2050 sum 0.4099 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -5.201025196541 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.5245 3.5245 sum 7.0490 2 H MulP 0.2377 0.2377 sum 0.4755 3 H MulP 0.2377 0.2377 sum 0.4755 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.971430093084 dUele = 0.229595103458 NormRD = 0.922886475234 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1942 3.1942 sum 6.3885 2 H MulP 0.4029 0.4029 sum 0.8058 3 H MulP 0.4029 0.4029 sum 0.8058 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.082363915237 dUele = 0.889066177847 NormRD = 0.566751570739 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3644 3.3644 sum 6.7288 2 H MulP 0.3178 0.3178 sum 0.6356 3 H MulP 0.3178 0.3178 sum 0.6356 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.469164668368 dUele = 0.386800753131 NormRD = 0.218356350957 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2720 3.2720 sum 6.5439 2 H MulP 0.3640 0.3640 sum 0.7280 3 H MulP 0.3640 0.3640 sum 0.7280 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.600000000000 Uele = -4.230153141544 dUele = 0.239011526824 NormRD = 0.146052221756 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3217 3.3217 sum 6.6433 2 H MulP 0.3392 0.3392 sum 0.6783 3 H MulP 0.3392 0.3392 sum 0.6783 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.342825274865 dUele = 0.112672133321 NormRD = 0.062342130180 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3032 3.3032 sum 6.6063 2 H MulP 0.3484 0.3484 sum 0.6968 3 H MulP 0.3484 0.3484 sum 0.6968 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290395331362 dUele = 0.052429943503 NormRD = 0.002849704511 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3036 3.3036 sum 6.6072 2 H MulP 0.3482 0.3482 sum 0.6964 3 H MulP 0.3482 0.3482 sum 0.6964 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290802442454 dUele = 0.000407111092 NormRD = 0.000745486041 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3038 3.3038 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6962 3 H MulP 0.3481 0.3481 sum 0.6962 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290762500441 dUele = 0.000039942013 NormRD = 0.000043194136 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290743223922 dUele = 0.000019276519 NormRD = 0.000001611618 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741978281 dUele = 0.000001245641 NormRD = 0.000000042662 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741973436 dUele = 0.000000004845 NormRD = 0.000000011380 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981164 dUele = 0.000000007728 NormRD = 0.000000000355 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981281 dUele = 0.000000000118 NormRD = 0.000000000008 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3037 3.3037 sum 6.6075 2 H MulP 0.3481 0.3481 sum 0.6963 3 H MulP 0.3481 0.3481 sum 0.6963 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.060000000000 Uele = -4.290741981283 dUele = 0.000000000001 NormRD = 0.000000000001 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.90035331 Dx Dy Dz Total -0.00000000 1.90035331 0.00000000 Core 0.00000000 5.62935837 0.00000000 Electron -0.00000000 -3.72900506 0.00000000 Back ground 0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.290741981283 Ukin = 12.550889115279 UH0 = -20.135991826795 UH1 = 0.049256795503 Una = -15.734867849695 Unl = 3.434191232528 Uxc0 = -2.261589100408 Uxc1 = -2.261589100408 Ucore = 6.982816022051 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = -0.008632438268 UvdW = 0.000000000000 Utot = -17.385517150213 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 7.03372 Set_OLP_Kin = 0.03989 Set_Nonlocal = 0.03640 Set_ProExpn_VNA = 0.18062 Set_Hamiltonian = 4.24229 Poisson = 0.28659 diagonalization = 0.00738 Mixing_DM = 0.97935 Force = 0.37368 Total_Energy = 0.32215 Set_Aden_Grid = 0.02908 Set_Orbitals_Grid = 0.05141 Set_Density_Grid = 0.20774 RestartFileDFT = 0.00187 Mulliken_Charge = 0.00072 FFT(2D)_Density = 0.24114 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 14.180 0 14.180 readfile = 0 6.041 0 6.041 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.916 0 0.916 DFT = 0 7.034 0 7.034 *** In DFT *** Set_OLP_Kin = 0 0.040 0 0.040 Set_Nonlocal = 0 0.036 0 0.036 Set_ProExpn_VNA = 0 0.181 0 0.181 Set_Hamiltonian = 0 4.242 0 4.242 Poisson = 0 0.287 0 0.287 Diagonalization = 0 0.007 0 0.007 Mixing_DM = 0 0.979 0 0.979 Force = 0 0.374 0 0.374 Total_Energy = 0 0.322 0 0.322 Set_Aden_Grid = 0 0.029 0 0.029 Set_Orbitals_Grid = 0 0.051 0 0.051 Set_Density_Grid = 0 0.208 0 0.208 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.241 0 0.241 Others = 0 0.033 0 0.033 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 8.650540 0.000000 0.000000 0.000000 7.629740 0.000000 0.000000 0.000000 6.985140 widened unit cell to fit energy cutoff (Ang.) A = 8.687282 0.000000 0.000000 (64) B = 0.000000 8.144327 0.000000 (60) C = 0.000000 0.000000 7.329894 (54) Your input file was normally read. The system includes 2 species and 3 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species O were normally found. VPSs of species H were normally found. H_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 The system is molecule. lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 64, 60, 54 Grid_Origin -8.080036996608 -6.828765821730 -6.797491441591 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53496 Num. of grids overlapping with atom 2 = 53612 Num. of grids overlapping with atom 3 = 53612 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 O MulP 3.5838 3.5838 sum 7.1677 2 H MulP 0.2081 0.2081 sum 0.4162 3 H MulP 0.2081 0.2081 sum 0.4162 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 Uele = -5.178671411001 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3635 3.3635 sum 6.7271 2 H MulP 0.3182 0.3182 sum 0.6365 3 H MulP 0.3182 0.3182 sum 0.6365 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.313207069647 Uele = -4.478565347766 dUele = 0.700106063235 NormRD = 0.825059031093 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.1710 3.1710 sum 6.3420 2 H MulP 0.4145 0.4145 sum 0.8290 3 H MulP 0.4145 0.4145 sum 0.8290 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.002202802493 dUele = 0.476362545273 NormRD = 0.457154952149 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.0580 3.0580 sum 6.1160 2 H MulP 0.4710 0.4710 sum 0.9420 3 H MulP 0.4710 0.4710 sum 0.9420 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.781376356589 dUele = 0.220826445904 NormRD = 0.379246615570 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3416 3.3416 sum 6.6832 2 H MulP 0.3292 0.3292 sum 0.6584 3 H MulP 0.3292 0.3292 sum 0.6584 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.417478625260 dUele = 0.636102268671 NormRD = 0.058753056119 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2953 3.2953 sum 6.5905 2 H MulP 0.3524 0.3524 sum 0.7047 3 H MulP 0.3524 0.3524 sum 0.7047 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.292761983598 dUele = 0.124716641662 NormRD = 0.022753249050 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2949 3.2949 sum 6.5897 2 H MulP 0.3526 0.3526 sum 0.7051 3 H MulP 0.3526 0.3526 sum 0.7051 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.283417267909 dUele = 0.009344715690 NormRD = 0.010544734322 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6004 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294930357104 dUele = 0.011513089195 NormRD = 0.000298704076 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6004 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294873051398 dUele = 0.000057305706 NormRD = 0.000032264623 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294943122351 dUele = 0.000070070953 NormRD = 0.000001908479 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945591883 dUele = 0.000002469532 NormRD = 0.000000238258 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945333199 dUele = 0.000000258683 NormRD = 0.000000012263 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308717 dUele = 0.000000024482 NormRD = 0.000000000085 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308584 dUele = 0.000000000133 NormRD = 0.000000000001 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.3002 3.3002 sum 6.6005 2 H MulP 0.3499 0.3499 sum 0.6998 3 H MulP 0.3499 0.3499 sum 0.6998 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.294945308585 dUele = 0.000000000001 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.94275568 Dx Dy Dz Total -0.00000000 1.94275568 0.00000000 Core 0.00000000 5.62935837 0.00000000 Electron -0.00000000 -3.68660269 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -4.294945308585 Ukin = 12.539346497161 UH0 = -20.135991826795 UH1 = 0.048769426940 Una = -15.707493896776 Unl = 3.365929069121 Uxc0 = -2.214126112615 Uxc1 = -2.214126112615 Ucore = 6.982816022051 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -17.334876933527 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 1.60756 Set_OLP_Kin = 0.04032 Set_Nonlocal = 0.03647 Set_ProExpn_VNA = 0.18279 Set_Hamiltonian = 0.28780 Poisson = 0.22698 diagonalization = 0.00747 Mixing_DM = 0.00082 Force = 0.35320 Total_Energy = 0.21509 Set_Aden_Grid = 0.02602 Set_Orbitals_Grid = 0.04895 Set_Density_Grid = 0.17625 RestartFileDFT = 0.00079 Mulliken_Charge = 0.00105 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.090802720388 Criterion (Hartree/Bohr) = 0.000000000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.0000 -0.0585 0.0000 -0.0000 0.0877 -0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 0.8102 0.6149 0.0000 -0.0798 -0.0433 -0.0000 atom= 3, XYZ(ang) Fxyz(a.u.)= -0.8102 0.6149 -0.0000 0.0798 -0.0433 0.0000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* ******************************************************* Allocation of atoms to proccesors at MD_iter= 2 ******************************************************* proc = 0 # of atoms= 3 estimated weight= 3.00000 TFNAN= 6 Average FNAN= 2.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 2 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 2 0 Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 16.416583104219, 0.000000000000, 0.000000000000 B = 0.000000000000, 15.390546660206, 0.000000000000 C = 0.000000000000, 0.000000000000, 13.851491994185 reciprocal lattice vectors (bohr^-1) RA = 0.382734048084, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.408249651289, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.453610723655 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 64, 60, 54 Cell_Volume = 3499.720575024560 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 53616 Num. of grids overlapping with atom 2 = 53606 Num. of grids overlapping with atom 3 = 53606 ******************************************************* SCF calculation at MD = 2 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 2 SCF= 1 ******************* Found restart files Poisson's equation using FFT... Solving the eigenvalue problem... 1 O MulP 3.1993 3.1993 sum 6.3986 2 H MulP 0.4003 0.4003 sum 0.8007 3 H MulP 0.4003 0.4003 sum 0.8007 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.957206161686 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 2 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.4029 3.4029 sum 6.8059 2 H MulP 0.2985 0.2985 sum 0.5971 3 H MulP 0.2985 0.2985 sum 0.5971 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.433873440824 dUele = 0.476667279138 NormRD = 0.203676157685 Criterion = 0.000000000100 ******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2422 3.2422 sum 6.4844 2 H MulP 0.3789 0.3789 sum 0.7578 3 H MulP 0.3789 0.3789 sum 0.7578 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.059343689054 dUele = 0.374529751770 NormRD = 0.044943400423 Criterion = 0.000000000100 ******************* MD= 2 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2755 3.2755 sum 6.5509 2 H MulP 0.3623 0.3623 sum 0.7245 3 H MulP 0.3623 0.3623 sum 0.7245 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.128771379688 dUele = 0.069427690634 NormRD = 0.008896903716 Criterion = 0.000000000100 ******************* MD= 2 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2676 3.2676 sum 6.5352 2 H MulP 0.3662 0.3662 sum 0.7324 3 H MulP 0.3662 0.3662 sum 0.7324 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.110212700801 dUele = 0.018558678887 NormRD = 0.004278494523 Criterion = 0.000000000100 ******************* MD= 2 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2680 3.2680 sum 6.5360 2 H MulP 0.3660 0.3660 sum 0.7320 3 H MulP 0.3660 0.3660 sum 0.7320 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.109226148179 dUele = 0.000986552622 NormRD = 0.001503526955 Criterion = 0.000000000100 ******************* MD= 2 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5379 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111556447414 dUele = 0.002330299235 NormRD = 0.000140650748 Criterion = 0.000000000100 ******************* MD= 2 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2691 3.2691 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7309 3 H MulP 0.3655 0.3655 sum 0.7309 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111747755383 dUele = 0.000191307969 NormRD = 0.000002202727 Criterion = 0.000000000100 ******************* MD= 2 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745698951 dUele = 0.000002056432 NormRD = 0.000000082959 Criterion = 0.000000000100 ******************* MD= 2 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745581555 dUele = 0.000000117396 NormRD = 0.000000006815 Criterion = 0.000000000100 ******************* MD= 2 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745590847 dUele = 0.000000009291 NormRD = 0.000000000380 Criterion = 0.000000000100 ******************* MD= 2 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745591436 dUele = 0.000000000590 NormRD = 0.000000000004 Criterion = 0.000000000100 ******************* MD= 2 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 O MulP 3.2690 3.2690 sum 6.5381 2 H MulP 0.3655 0.3655 sum 0.7310 3 H MulP 0.3655 0.3655 sum 0.7310 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.111745591430 dUele = 0.000000000006 NormRD = 0.000000000000 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 1.97377856 Dx Dy Dz Total -0.00000000 1.97377856 0.00000000 Core 0.00000000 4.22092276 0.00000000 Electron -0.00000000 -2.24714420 0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 2 ******************************************************* Uele = -4.111745591430 Ukin = 12.244505522644 UH0 = -19.813198680550 UH1 = 0.046092839486 Una = -15.159152078735 Unl = 3.336295797662 Uxc0 = -2.178548677656 Uxc1 = -2.178548677656 Ucore = 6.354236414148 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -17.348317540656 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 2 ******************************************************* DFT in total = 1.50908 Set_OLP_Kin = 0.03598 Set_Nonlocal = 0.03668 Set_ProExpn_VNA = 0.17646 Set_Hamiltonian = 0.24951 Poisson = 0.21069 diagonalization = 0.00590 Mixing_DM = 0.00068 Force = 0.36025 Total_Energy = 0.19819 Set_Aden_Grid = 0.02601 Set_Orbitals_Grid = 0.04898 Set_Density_Grid = 0.15343 RestartFileDFT = 0.00265 Mulliken_Charge = 0.00071 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.015503107048 Criterion (Hartree/Bohr) = 0.000000000000 atom= 1, XYZ(ang) Fxyz(a.u.)= 0.0000 -0.0585 0.0000 0.0000 -0.0155 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 0.8102 0.6149 0.0000 -0.0082 0.0074 -0.0000 atom= 3, XYZ(ang) Fxyz(a.u.)= -0.8102 0.6149 -0.0000 0.0082 0.0074 0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 9.800 0 9.800 readfile = 0 5.977 0 5.977 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.448 0 0.448 DFT = 0 3.117 0 3.117 *** In DFT *** Set_OLP_Kin = 0 0.076 0 0.076 Set_Nonlocal = 0 0.073 0 0.073 Set_ProExpn_VNA = 0 0.359 0 0.359 Set_Hamiltonian = 0 0.537 0 0.537 Poisson = 0 0.438 0 0.438 Diagonalization = 0 0.013 0 0.013 Mixing_DM = 0 0.002 0 0.002 Force = 0 0.713 0 0.713 Total_Energy = 0 0.413 0 0.413 Set_Aden_Grid = 0 0.052 0 0.052 Set_Orbitals_Grid = 0 0.098 0 0.098 Set_Density_Grid = 0 0.330 0 0.330 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.007 0 0.007 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.313520 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 9.865718 0.000000 0.000000 (90) B = 0.000000 9.865718 0.000000 (90) C = 0.000000 0.000000 9.865718 (90) Automatic determination of Kerker_factor: 1.483602839920 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species H were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 18.643503130956, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.643503130956, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.643503130956 reciprocal lattice vectors (bohr^-1) RA = 0.337017419046, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.337017419046, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.337017419046 Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.643503130956, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.643503130956, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.643503130956 reciprocal lattice vectors (bohr^-1) RA = 0.337017419046, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.337017419046, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.337017419046 Required cutoff energy (Ryd) for 3D-grids = 230.0000 Used cutoff energy (Ryd) for 3D-grids = 230.0010, 230.0010, 230.0010 Num. of grids of a-, b-, and c-axes = 90, 90, 90 Grid_Origin -7.800882056650 -9.123690248655 -9.407149146942 Cell_Volume = 6480.112714637663 (Bohr^3) GridVol = 0.008889043504 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.207150034788, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.207150034788, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.207150034788 |gtv_a| = 0.207150034788 |gtv_b| = 0.207150034788 |gtv_c| = 0.207150034788 Num. of grids overlapping with atom 1 = 241229 Num. of grids overlapping with atom 2 = 58928 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Mn MulP 8.9258 5.7646 sum 14.6903 diff 3.1612 2 H MulP 0.6580 0.6517 sum 1.3097 diff 0.0063 Sum of MulP: up = 9.58374 down = 6.41626 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.167486307033 Mixing_weight= 0.030000000000 Uele = -20.569563373567 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.1778 5.4687 sum 14.6464 diff 3.7091 2 H MulP 0.6859 0.6677 sum 1.3536 diff 0.0182 Sum of MulP: up = 9.86366 down = 6.13634 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.727316202456 Mixing_weight= 0.030000000000 Uele = -20.322132688164 dUele = 0.247430685404 NormRD = 5.996124409980 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2738 5.3574 sum 14.6312 diff 3.9164 2 H MulP 0.6901 0.6787 sum 1.3688 diff 0.0114 Sum of MulP: up = 9.96389 down = 6.03611 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.927788771751 Mixing_weight= 0.030000000000 Uele = -20.137247887765 dUele = 0.184884800399 NormRD = 6.080677713902 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.3041 5.3212 sum 14.6253 diff 3.9829 2 H MulP 0.6873 0.6874 sum 1.3747 diff -0.0000 Sum of MulP: up = 9.99143 down = 6.00857 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.982866370753 Mixing_weight= 0.600000000000 Uele = -19.969818754166 dUele = 0.167429133599 NormRD = 5.973779742553 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2899 5.1810 sum 14.4709 diff 4.1089 2 H MulP 0.7101 0.8190 sum 1.5291 diff -0.1089 Sum of MulP: up = 9.99998 down = 6.00002 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999962590220 Mixing_weight= 0.600000000000 Uele = -16.982007024824 dUele = 2.987811729342 NormRD = 4.549231037579 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5760 5.5047 sum 15.0807 diff 4.0713 2 H MulP 0.4240 0.4953 sum 0.9193 diff -0.0713 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999998962803 Mixing_weight= 0.600000000000 Uele = -20.091650289752 dUele = 3.109643264928 NormRD = 2.886710223226 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.3315 5.2013 sum 14.5327 diff 4.1302 2 H MulP 0.6685 0.7987 sum 1.4673 diff -0.1302 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000013929 Mixing_weight= 0.600000000000 Uele = -17.710689234064 dUele = 2.380961055689 NormRD = 1.956507193514 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5436 5.4302 sum 14.9737 diff 4.1134 2 H MulP 0.4564 0.5698 sum 1.0263 diff -0.1134 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 3.999999999499 Mixing_weight= 0.060000000000 Uele = -19.631034219121 dUele = 1.920344985058 NormRD = 1.153312756532 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4711 5.3235 sum 14.7946 diff 4.1476 2 H MulP 0.5289 0.6765 sum 1.2054 diff -0.1476 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000000377 Mixing_weight= 0.060000000000 Uele = -18.837101839450 dUele = 0.793932379671 NormRD = 0.387505553247 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4821 5.3015 sum 14.7836 diff 4.1806 2 H MulP 0.5179 0.6985 sum 1.2164 diff -0.1806 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000007656 Mixing_weight= 0.060000000000 Uele = -18.795005023820 dUele = 0.042096815630 NormRD = 0.115534489515 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4869 5.3061 sum 14.7930 diff 4.1808 2 H MulP 0.5131 0.6939 sum 1.2070 diff -0.1808 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000005432 Mixing_weight= 0.060000000000 Uele = -18.859609829168 dUele = 0.064604805348 NormRD = 0.032683295992 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4904 5.3040 sum 14.7944 diff 4.1864 2 H MulP 0.5096 0.6960 sum 1.2056 diff -0.1864 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006334 Mixing_weight= 0.060000000000 Uele = -18.865807794185 dUele = 0.006197965017 NormRD = 0.008765502290 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4906 5.3027 sum 14.7933 diff 4.1879 2 H MulP 0.5094 0.6973 sum 1.2067 diff -0.1879 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006584 Mixing_weight= 0.060000000000 Uele = -18.862952492908 dUele = 0.002855301277 NormRD = 0.002154831276 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4909 5.3026 sum 14.7935 diff 4.1884 2 H MulP 0.5091 0.6974 sum 1.2065 diff -0.1884 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006440 Mixing_weight= 0.060000000000 Uele = -18.863237780083 dUele = 0.000285287175 NormRD = 0.000730394074 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006423 Mixing_weight= 0.060000000000 Uele = -18.863273605474 dUele = 0.000035825391 NormRD = 0.000300290780 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006419 Mixing_weight= 0.060000000000 Uele = -18.863316632369 dUele = 0.000043026895 NormRD = 0.000146128615 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006421 Mixing_weight= 0.060000000000 Uele = -18.863285401023 dUele = 0.000031231345 NormRD = 0.000052578150 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863274716784 dUele = 0.000010684239 NormRD = 0.000006063147 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863272833551 dUele = 0.000001883233 NormRD = 0.000001481589 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273000778 dUele = 0.000000167227 NormRD = 0.000000502782 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273087877 dUele = 0.000000087099 NormRD = 0.000000127029 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273117573 dUele = 0.000000029696 NormRD = 0.000000025232 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273124395 dUele = 0.000000006822 NormRD = 0.000000003840 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273125359 dUele = 0.000000000964 NormRD = 0.000000000019 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4910 5.3025 sum 14.7935 diff 4.1885 2 H MulP 0.5090 0.6975 sum 1.2065 diff -0.1885 Sum of MulP: up = 10.00000 down = 6.00000 total= 16.00000 ideal(neutral)= 16.00000 Total Spin Moment (muB) = 4.000000006422 Mixing_weight= 0.060000000000 Uele = -18.863273125315 dUele = 0.000000000044 NormRD = 0.000000000186 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 2.30243206 Dx Dy Dz Total -2.27693208 -0.15251331 0.30579959 Core 7.20481020 0.48032068 -0.96064136 Electron -9.48174228 -0.63283399 1.26644095 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -18.863273125315 Ukin = 56.962796847850 UH0 = -92.616830894566 UH1 = 0.035947335156 Una = -55.934932230322 Unl = -5.920011155044 Uxc0 = -8.191279150747 Uxc1 = -4.952484374236 Ucore = 5.233937174339 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -105.382856447571 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 42.15683 Set_OLP_Kin = 0.09124 Set_Nonlocal = 0.05329 Set_ProExpn_VNA = 0.24019 Set_Hamiltonian = 18.01532 Poisson = 0.98261 diagonalization = 0.02557 Mixing_DM = 8.37807 Force = 1.23098 Total_Energy = 2.31136 Set_Aden_Grid = 0.04868 Set_Orbitals_Grid = 0.10405 Set_Density_Grid = 2.22589 RestartFileDFT = 0.00340 Mulliken_Charge = 0.00110 FFT(2D)_Density = 1.64376 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 52.721 0 52.721 readfile = 0 6.865 0 6.865 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 3.349 0 3.349 DFT = 0 42.157 0 42.157 *** In DFT *** Set_OLP_Kin = 0 0.091 0 0.091 Set_Nonlocal = 0 0.053 0 0.053 Set_ProExpn_VNA = 0 0.240 0 0.240 Set_Hamiltonian = 0 18.015 0 18.015 Poisson = 0 0.983 0 0.983 Diagonalization = 0 0.026 0 0.026 Mixing_DM = 0 8.378 0 8.378 Force = 0 1.231 0 1.231 Total_Energy = 0 2.311 0 2.311 Set_Aden_Grid = 0 0.049 0 0.049 Set_Orbitals_Grid = 0 0.104 0 0.104 Set_Density_Grid = 0 2.226 0 2.226 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 1.644 0 1.644 Others = 0 6.801 0 6.801 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Your input file was normally read. The system includes 2 species and 5 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species H were normally found. PAOs of species C were normally found. VPSs of species H were normally found. H_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species C were normally found. C_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 5 estimated weight= 5.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 1 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 TFNAN= 20 Average FNAN= 4.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 3 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 4 FNAN SNAN 4 0 CpyCell= 2 ct_AN= 5 FNAN SNAN 4 0 The system is molecule. lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 18.897259885789, 0.000000000000, 0.000000000000 B = 0.000000000000, 18.897259885789, 0.000000000000 C = 0.000000000000, 0.000000000000, 18.897259885789 reciprocal lattice vectors (bohr^-1) RA = 0.332491871581, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.332491871581, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.332491871581 Required cutoff energy (Ryd) for 3D-grids = 120.0000 Used cutoff energy (Ryd) for 3D-grids = 113.2041, 113.2041, 113.2041 Num. of grids of a-, b-, and c-axes = 64, 64, 64 Grid_Origin -9.300995100037 -9.300995100037 -9.300995100037 Cell_Volume = 6748.333037104149 (Bohr^3) GridVol = 0.025742847584 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.295269685715, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.295269685715, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.295269685715 |gtv_a| = 0.295269685715 |gtv_b| = 0.295269685715 |gtv_c| = 0.295269685715 Num. of grids overlapping with atom 1 = 20336 Num. of grids overlapping with atom 2 = 20346 Num. of grids overlapping with atom 3 = 20346 Num. of grids overlapping with atom 4 = 20346 Num. of grids overlapping with atom 5 = 20346 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 C MulP 2.1581 2.1581 sum 4.3161 2 H MulP 0.4605 0.4605 sum 0.9210 3 H MulP 0.4605 0.4605 sum 0.9210 4 H MulP 0.4605 0.4605 sum 0.9210 5 H MulP 0.4605 0.4605 sum 0.9210 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -3.523169099737 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.4152 2.4152 sum 4.8304 2 H MulP 0.3962 0.3962 sum 0.7924 3 H MulP 0.3962 0.3962 sum 0.7924 4 H MulP 0.3962 0.3962 sum 0.7924 5 H MulP 0.3962 0.3962 sum 0.7924 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.359170821342 Uele = -3.821653634211 dUele = 0.298484534473 NormRD = 0.405885255370 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.6088 2.6088 sum 5.2177 2 H MulP 0.3478 0.3478 sum 0.6956 3 H MulP 0.3478 0.3478 sum 0.6956 4 H MulP 0.3478 0.3478 sum 0.6956 5 H MulP 0.3478 0.3478 sum 0.6956 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.025870411638 dUele = 0.204216777427 NormRD = 0.353978312886 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.6864 2.6864 sum 5.3728 2 H MulP 0.3284 0.3284 sum 0.6568 3 H MulP 0.3284 0.3284 sum 0.6568 4 H MulP 0.3284 0.3284 sum 0.6568 5 H MulP 0.3284 0.3284 sum 0.6568 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -4.136402321036 dUele = 0.110531909398 NormRD = 0.274975654611 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5415 2.5415 sum 5.0830 2 H MulP 0.3646 0.3646 sum 0.7293 3 H MulP 0.3646 0.3646 sum 0.7293 4 H MulP 0.3646 0.3646 sum 0.7293 5 H MulP 0.3646 0.3646 sum 0.7293 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.933807675400 dUele = 0.202594645636 NormRD = 0.049594489014 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5154 2.5154 sum 5.0308 2 H MulP 0.3711 0.3711 sum 0.7423 3 H MulP 0.3711 0.3711 sum 0.7423 4 H MulP 0.3711 0.3711 sum 0.7423 5 H MulP 0.3711 0.3711 sum 0.7423 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.897749974768 dUele = 0.036057700632 NormRD = 0.011397089683 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5098 2.5098 sum 5.0196 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889481762569 dUele = 0.008268212199 NormRD = 0.001393372045 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316103737 dUele = 0.000165658832 NormRD = 0.000009816453 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316051627 dUele = 0.000000052110 NormRD = 0.000000420019 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316014196 dUele = 0.000000037431 NormRD = 0.000000000625 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 C MulP 2.5097 2.5097 sum 5.0195 2 H MulP 0.3726 0.3726 sum 0.7451 3 H MulP 0.3726 0.3726 sum 0.7451 4 H MulP 0.3726 0.3726 sum 0.7451 5 H MulP 0.3726 0.3726 sum 0.7451 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.400000000000 Uele = -3.889316014153 dUele = 0.000000000043 NormRD = 0.000000000010 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00000000 Dx Dy Dz Total 0.00000000 0.00000000 -0.00000000 Core 0.00000000 0.00000000 0.00000000 Electron 0.00000000 0.00000000 -0.00000000 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -3.889316014153 Ukin = 5.533759381328 UH0 = -14.855519969177 UH1 = 0.041396138421 Una = -5.040606545168 Unl = -0.134650846424 Uxc0 = -1.564720263879 Uxc1 = -1.564720263879 Ucore = 9.551521413583 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -8.033540955195 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 2.21061 Set_OLP_Kin = 0.05034 Set_Nonlocal = 0.07347 Set_ProExpn_VNA = 0.20974 Set_Hamiltonian = 0.74942 Poisson = 0.25262 diagonalization = 0.00445 Mixing_DM = 0.00046 Force = 0.22135 Total_Energy = 0.51591 Set_Aden_Grid = 0.01883 Set_Orbitals_Grid = 0.03015 Set_Density_Grid = 0.07868 RestartFileDFT = 0.00102 Mulliken_Charge = 0.00073 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 8.761 0 8.761 readfile = 0 5.876 0 5.876 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.545 0 0.545 DFT = 0 2.211 0 2.211 *** In DFT *** Set_OLP_Kin = 0 0.050 0 0.050 Set_Nonlocal = 0 0.073 0 0.073 Set_ProExpn_VNA = 0 0.210 0 0.210 Set_Hamiltonian = 0 0.749 0 0.749 Poisson = 0 0.253 0 0.253 Diagonalization = 0 0.004 0 0.004 Mixing_DM = 0 0.000 0 0.000 Force = 0 0.221 0 0.221 Total_Energy = 0 0.516 0 0.516 Set_Aden_Grid = 0 0.019 0 0.019 Set_Orbitals_Grid = 0 0.030 0 0.030 Set_Density_Grid = 0 0.079 0 0.079 RestartFileDFT = 0 0.001 0 0.001 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.003 0 0.003 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* automatically determied UnitCell(Ang.) from atomic positions and Rc of PAOs (margin= 10.00%) 9.437235 0.000000 0.000000 0.000000 9.313520 0.000000 0.000000 0.000000 9.313520 widened unit cell to fit energy cutoff (Ang.) A = 9.501715 0.000000 0.000000 (70) B = 0.000000 9.501715 0.000000 (70) C = 0.000000 0.000000 9.501715 (70) Automatic determination of Kerker_factor: 1.428864253751 Your input file was normally read. The system includes 2 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species Mn were normally found. PAOs of species O were normally found. VPSs of species Mn were normally found. Mn_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. VPSs of species O were normally found. O_PBE13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 TFNAN= 2 Average FNAN= 1.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 1 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 1 0 The system is molecule. lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 17.955637770240, 0.000000000000 C = 0.000000000000, 0.000000000000, 17.955637770240 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.349928272534, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.349928272534 Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 17.955637770240, 0.000000000000, 0.000000000000 B = 0.000000000000, 17.955637770240, 0.000000000000 C = 0.000000000000, 0.000000000000, 17.955637770240 reciprocal lattice vectors (bohr^-1) RA = 0.349928272534, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.349928272534, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.349928272534 Required cutoff energy (Ryd) for 3D-grids = 150.0000 Used cutoff energy (Ryd) for 3D-grids = 150.0010, 150.0010, 150.0010 Num. of grids of a-, b-, and c-axes = 70, 70, 70 Grid_Origin -7.243297239326 -8.849564329618 -8.849564329618 Cell_Volume = 5788.986097769214 (Bohr^3) GridVol = 0.016877510489 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.256509111003, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.256509111003, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.256509111003 |gtv_a| = 0.256509111003 |gtv_b| = 0.256509111003 |gtv_c| = 0.256509111003 Num. of grids overlapping with atom 1 = 127120 Num. of grids overlapping with atom 2 = 30988 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... 1 Mn MulP 9.2099 4.4184 sum 13.6282 diff 4.7915 2 O MulP 3.7901 3.5816 sum 7.3718 diff 0.2085 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.001000000000 Uele = -23.978392233594 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2106 4.4201 sum 13.6307 diff 4.7905 2 O MulP 3.7894 3.5799 sum 7.3693 diff 0.2095 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.001000000000 Uele = -23.973208902972 dUele = 0.005183330623 NormRD = 3.626058932217 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.2113 4.4216 sum 13.6329 diff 4.7897 2 O MulP 3.7887 3.5784 sum 7.3671 diff 0.2103 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.240951300488 Uele = -23.968752911713 dUele = 0.004455991258 NormRD = 3.618526644604 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4811 5.0763 sum 14.5573 diff 4.4048 2 O MulP 3.5189 2.9238 sum 6.4427 diff 0.5951 Sum of MulP: up = 12.99993 down = 8.00007 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999867012034 Mixing_weight= 0.356343665800 Uele = -22.957439609985 dUele = 1.011313301729 NormRD = 2.059139601043 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4725 4.7431 sum 14.2156 diff 4.7295 2 O MulP 3.5275 3.2569 sum 6.7844 diff 0.2705 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999466067 Mixing_weight= 0.600000000000 Uele = -21.703664515821 dUele = 1.253775094164 NormRD = 1.393161677097 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5157 7.9833 sum 17.4990 diff 1.5324 2 O MulP 1.4843 2.0167 sum 3.5010 diff -0.5324 Sum of MulP: up = 11.00000 down = 10.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 1.000000000072 Mixing_weight= 0.017093950769 Uele = -22.516319353150 dUele = 0.812654837330 NormRD = 8.135412458081 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.4794 6.9439 sum 16.4233 diff 2.5355 2 O MulP 2.1618 2.4150 sum 4.5767 diff -0.2532 Sum of MulP: up = 11.64114 down = 9.35886 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 2.282275974915 Mixing_weight= 0.027347697175 Uele = -22.207819865966 dUele = 0.308499487184 NormRD = 4.981503974979 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6744 5.2302 sum 14.9046 diff 4.4442 2 O MulP 3.3255 2.7699 sum 6.0954 diff 0.5556 Sum of MulP: up = 12.99989 down = 8.00011 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999773126366 Mixing_weight= 0.029236756678 Uele = -21.998972179983 dUele = 0.208847685983 NormRD = 1.266247799197 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6489 5.1561 sum 14.8050 diff 4.4929 2 O MulP 3.3510 2.8439 sum 6.1950 diff 0.5071 Sum of MulP: up = 12.99999 down = 8.00001 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999971362101 Mixing_weight= 0.088831030965 Uele = -21.951367552543 dUele = 0.047604627440 NormRD = 1.037142951098 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5955 5.0067 sum 14.6021 diff 4.5888 2 O MulP 3.4045 2.9933 sum 6.3979 diff 0.4112 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999608036 Mixing_weight= 0.060000000000 Uele = -21.846757894790 dUele = 0.104609657753 NormRD = 0.462698716104 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6304 5.0511 sum 14.6816 diff 4.5793 2 O MulP 3.3696 2.9489 sum 6.3184 diff 0.4207 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 4.999999941175 Mixing_weight= 0.060000000000 Uele = -21.820315916671 dUele = 0.026441978120 NormRD = 0.332743326318 Criterion = 0.000000000100 ******************* MD= 1 SCF=12 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.5851 4.9376 sum 14.5228 diff 4.6475 2 O MulP 3.4149 3.0624 sum 6.4772 diff 0.3525 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000011 Mixing_weight= 0.060000000000 Uele = -21.827672879011 dUele = 0.007356962340 NormRD = 0.064730112746 Criterion = 0.000000000100 ******************* MD= 1 SCF=13 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6008 4.9502 sum 14.5510 diff 4.6506 2 O MulP 3.3992 3.0498 sum 6.4490 diff 0.3494 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000009 Mixing_weight= 0.060000000000 Uele = -21.755909772804 dUele = 0.071763106207 NormRD = 0.031353504710 Criterion = 0.000000000100 ******************* MD= 1 SCF=14 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6039 4.9568 sum 14.5607 diff 4.6471 2 O MulP 3.3961 3.0432 sum 6.4393 diff 0.3529 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.786650215845 dUele = 0.030740443041 NormRD = 0.016670903473 Criterion = 0.000000000100 ******************* MD= 1 SCF=15 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6023 4.9522 sum 14.5545 diff 4.6501 2 O MulP 3.3977 3.0478 sum 6.4455 diff 0.3499 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.060000000000 Uele = -21.789376623854 dUele = 0.002726408009 NormRD = 0.005550432422 Criterion = 0.000000000100 ******************* MD= 1 SCF=16 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6017 4.9492 sum 14.5509 diff 4.6525 2 O MulP 3.3983 3.0508 sum 6.4491 diff 0.3475 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000024 Mixing_weight= 0.060000000000 Uele = -21.792312547814 dUele = 0.002935923960 NormRD = 0.003679184287 Criterion = 0.000000000100 ******************* MD= 1 SCF=17 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6021 4.9498 sum 14.5519 diff 4.6523 2 O MulP 3.3979 3.0502 sum 6.4481 diff 0.3477 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.792909593496 dUele = 0.000597045682 NormRD = 0.001433221215 Criterion = 0.000000000100 ******************* MD= 1 SCF=18 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5526 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4474 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793012987787 dUele = 0.000103394291 NormRD = 0.000099482678 Criterion = 0.000000000100 ******************* MD= 1 SCF=19 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5526 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4474 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793039204005 dUele = 0.000026216218 NormRD = 0.000064061879 Criterion = 0.000000000100 ******************* MD= 1 SCF=20 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793006372325 dUele = 0.000032831679 NormRD = 0.000001189421 Criterion = 0.000000000100 ******************* MD= 1 SCF=21 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005480381 dUele = 0.000000891944 NormRD = 0.000000167620 Criterion = 0.000000000100 ******************* MD= 1 SCF=22 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005637138 dUele = 0.000000156756 NormRD = 0.000000096258 Criterion = 0.000000000100 ******************* MD= 1 SCF=23 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005646343 dUele = 0.000000009206 NormRD = 0.000000032443 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005641325 dUele = 0.000000005018 NormRD = 0.000000009590 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005639983 dUele = 0.000000001343 NormRD = 0.000000000955 Criterion = 0.000000000100 ******************* MD= 1 SCF=26 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... 1 Mn MulP 9.6024 4.9502 sum 14.5525 diff 4.6522 2 O MulP 3.3976 3.0498 sum 6.4475 diff 0.3478 Sum of MulP: up = 13.00000 down = 8.00000 total= 21.00000 ideal(neutral)= 21.00000 Total Spin Moment (muB) = 5.000000000023 Mixing_weight= 0.060000000000 Uele = -21.793005639931 dUele = 0.000000000052 NormRD = 0.000000000190 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 5.10031102 Dx Dy Dz Total -5.10031102 -0.00000000 -0.00000000 Core 48.99270934 0.00000000 0.00000000 Electron -54.09302036 -0.00000000 -0.00000000 Back ground -0.00000000 -0.00000000 0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -21.793005639931 Ukin = 67.314444541057 UH0 = -128.484096555298 UH1 = 0.054688233010 Una = -68.840970465843 Unl = -2.553260757694 Uxc0 = -10.034377737977 Uxc1 = -6.573058047965 Ucore = 28.015266123529 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -121.101364667181 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 18.42121 Set_OLP_Kin = 0.07974 Set_Nonlocal = 0.08686 Set_ProExpn_VNA = 0.24423 Set_Hamiltonian = 10.88074 Poisson = 0.42074 diagonalization = 0.06204 Mixing_DM = 3.19207 Force = 0.58113 Total_Energy = 0.29760 Set_Aden_Grid = 0.02539 Set_Orbitals_Grid = 0.05644 Set_Density_Grid = 1.76178 RestartFileDFT = 0.00173 Mulliken_Charge = 0.00137 FFT(2D)_Density = 0.63951 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 27.178 0 27.178 readfile = 0 7.074 0 7.074 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.511 0 1.511 DFT = 0 18.421 0 18.421 *** In DFT *** Set_OLP_Kin = 0 0.080 0 0.080 Set_Nonlocal = 0 0.087 0 0.087 Set_ProExpn_VNA = 0 0.244 0 0.244 Set_Hamiltonian = 0 10.881 0 10.881 Poisson = 0 0.421 0 0.421 Diagonalization = 0 0.062 0 0.062 Mixing_DM = 0 3.192 0 3.192 Force = 0 0.581 0 0.581 Total_Energy = 0 0.298 0 0.298 Set_Aden_Grid = 0 0.025 0 0.025 Set_Orbitals_Grid = 0 0.056 0 0.056 Set_Density_Grid = 0 1.762 0 1.762 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.640 0 0.640 Others = 0 0.090 0 0.090 The calculation was normally finished. ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.5 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* ******************************************************* read the input file and initializing ******************************************************* Automatic determination of Kerker_factor: 0.309085294107 Your input file was normally read. The system includes 1 species and 2 atoms. ******************************************************* PAO and VPS ******************************************************* PAOs of species C were normally found. VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* Fourier transform of pseudo atomic orbitals Fourier transform of non-local projectors Fourier transform of VNA separable projectors Fourier transform of VNA potentials Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 2 estimated weight= 2.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 94 Average FNAN= 47.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 1 ct_AN= 1 FNAN SNAN 47 0 CpyCell= 1 ct_AN= 2 FNAN SNAN 47 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 2 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 2 ct_AN= 2 FNAN SNAN 113 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 113 0 TFNAN= 226 Average FNAN= 113.00000 TSNAN= 0 Average SNAN= 0.00000 CpyCell= 3 ct_AN= 1 FNAN SNAN 113 0 CpyCell= 3 ct_AN= 2 FNAN SNAN 113 0 The system is bulk. lattice vectors (bohr) A = 3.363712259670, 3.363712259670, 0.000000000000 B = 3.363712259670, 0.000000000000, 3.363712259670 C = 0.000000000000, 3.363712259670, 3.363712259670 reciprocal lattice vectors (bohr^-1) RA = 0.933965931407, 0.933965931407, -0.933965931407 RB = 0.933965931407, -0.933965931407, 0.933965931407 RC = -0.933965931407, 0.933965931407, 0.933965931407 Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 3.363712259670, 3.363712259670, 0.000000000000 B = 3.363712259670, 0.000000000000, 3.363712259670 C = 0.000000000000, 3.363712259670, 3.363712259670 reciprocal lattice vectors (bohr^-1) RA = 0.933965931407, 0.933965931407, -0.933965931407 RB = 0.933965931407, -0.933965931407, 0.933965931407 RC = -0.933965931407, 0.933965931407, 0.933965931407 Required cutoff energy (Ryd) for 3D-grids = 100.0000 Used cutoff energy (Ryd) for 3D-grids = 94.2076, 94.2076, 94.2076 Num. of grids of a-, b-, and c-axes = 12, 12, 12 Grid_Origin -2.147988540351 -2.261372099666 -2.233026209837 Cell_Volume = 76.117849485348 (Bohr^3) GridVol = 0.044049681415 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.280309354973, 0.280309354973, 0.000000000000 gtv_b = 0.280309354973, 0.000000000000, 0.280309354973 gtv_c = 0.000000000000, 0.280309354973, 0.280309354973 |gtv_a| = 0.396417291462 |gtv_b| = 0.396417291462 |gtv_c| = 0.396417291462 Num. of grids overlapping with atom 1 = 11914 Num. of grids overlapping with atom 2 = 11914 ******************************************************* SCF calculation at MD = 1 ******************************************************* Calculation of the overlap matrix Calculation of the nonlocal matrix Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029737 DM, time=0.042479 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.300000000000 Uele = -2.927911640158 dUele = 1.000000000000 NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029450 DM, time=0.042060 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.354412827684 Uele = -3.043566546201 dUele = 0.115654906043 NormRD = 0.391828418766 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029461 DM, time=0.042100 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.617874603307 Uele = -3.132669394093 dUele = 0.089102847892 NormRD = 0.255861278984 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029436 DM, time=0.042088 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.700000000000 Uele = -3.232312838821 dUele = 0.099643444729 NormRD = 0.101040787511 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029443 DM, time=0.042111 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.276602992258 dUele = 0.044290153437 NormRD = 0.031773981686 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029807 DM, time=0.042107 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297164674913 dUele = 0.020561682655 NormRD = 0.000048918028 Criterion = 0.000000000100 ******************* MD= 1 SCF= 7 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029474 DM, time=0.042066 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297183940510 dUele = 0.000019265597 NormRD = 0.000004964813 Criterion = 0.000000000100 ******************* MD= 1 SCF= 8 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029449 DM, time=0.042151 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188362088 dUele = 0.000004421578 NormRD = 0.000000190473 Criterion = 0.000000000100 ******************* MD= 1 SCF= 9 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029432 DM, time=0.042070 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188338968 dUele = 0.000000023120 NormRD = 0.000000008008 Criterion = 0.000000000100 ******************* MD= 1 SCF=10 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029506 DM, time=0.042109 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188339469 dUele = 0.000000000501 NormRD = 0.000000000315 Criterion = 0.000000000100 ******************* MD= 1 SCF=11 ******************* Poisson's equation using FFT... Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 Eigen, time=0.029460 DM, time=0.042072 1 C MulP 2.0000 2.0000 sum 4.0000 2 C MulP 2.0000 2.0000 sum 4.0000 Sum of MulP: up = 4.00000 down = 4.00000 total= 8.00000 ideal(neutral)= 8.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.070000000000 Uele = -3.297188339521 dUele = 0.000000000052 NormRD = 0.000000000005 Criterion = 0.000000000100 Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D 0.00030219 Dx Dy Dz Total 0.00018746 0.00016473 0.00017041 Core 19.02069892 16.71515966 17.29154447 Electron -19.02051147 -16.71499493 -17.29137406 Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -3.297188339521 Ukin = 7.708092539789 UH0 = -267.084357403855 UH1 = 0.071892262108 Una = -5.252376733805 Unl = -0.788716356599 Uxc0 = -1.905513137826 Uxc1 = -1.905513137826 Ucore = 257.584823537260 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -11.571668430754 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 1 ******************************************************* DFT in total = 9.92156 Set_OLP_Kin = 0.74531 Set_Nonlocal = 2.02914 Set_ProExpn_VNA = 1.93583 Set_Hamiltonian = 0.08929 Poisson = 0.00221 diagonalization = 0.81464 Mixing_DM = 0.00492 Force = 0.61825 Total_Energy = 3.58469 Set_Aden_Grid = 0.00529 Set_Orbitals_Grid = 0.00787 Set_Density_Grid = 0.07811 RestartFileDFT = 0.00035 Mulliken_Charge = 0.00058 FFT(2D)_Density = 0.00352 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 13.297 0 13.297 readfile = 0 3.091 0 3.091 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.036 0 0.036 DFT = 0 9.922 0 9.922 *** In DFT *** Set_OLP_Kin = 0 0.745 0 0.745 Set_Nonlocal = 0 2.029 0 2.029 Set_ProExpn_VNA = 0 1.936 0 1.936 Set_Hamiltonian = 0 0.089 0 0.089 Poisson = 0 0.002 0 0.002 Diagonalization = 0 0.815 0 0.815 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.618 0 0.618 Total_Energy = 0 3.585 0 3.585 Set_Aden_Grid = 0 0.005 0 0.005 Set_Orbitals_Grid = 0 0.008 0 0.008 Set_Density_Grid = 0 0.078 0 0.078 RestartFileDFT = 0 0.000 0 0.000 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.004 0 0.004 Others = 0 0.002 0 0.002 The calculation was normally finished. The comparison can be found in a file 'runtest.result'. real 10m41.808s user 10m29.925s sys 0m2.608s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 16.71 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 164.64 diff Utot= 0.000000000002 diff Force= 0.000000000003 3 input_example/CO.dat Elapsed time(s)= 33.97 diff Utot= 0.000000000000 diff Force= 0.000000000012 4 input_example/Cr2.dat Elapsed time(s)= 22.44 diff Utot= 0.000000000216 diff Force= 0.000000000011 5 input_example/Crys-MnO.dat Elapsed time(s)= 118.12 diff Utot= 0.000000000003 diff Force= 0.000000000001 6 input_example/GaAs.dat Elapsed time(s)= 116.67 diff Utot= 0.000000000004 diff Force= 0.000000000001 7 input_example/Glycine.dat Elapsed time(s)= 26.85 diff Utot= 0.000000000000 diff Force= 0.000000000001 8 input_example/Graphite4.dat Elapsed time(s)= 15.42 diff Utot= 0.000000000000 diff Force= 0.000000000000 9 input_example/H2O-EF.dat Elapsed time(s)= 14.18 diff Utot= 0.000000000000 diff Force= 0.000000000001 10 input_example/H2O.dat Elapsed time(s)= 9.80 diff Utot= 0.000000000000 diff Force= 0.000000000000 11 input_example/HMn.dat Elapsed time(s)= 52.72 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 8.76 diff Utot= 0.000000000006 diff Force= 0.000000000002 13 input_example/Mol_MnO.dat Elapsed time(s)= 27.18 diff Utot= 0.000000000000 diff Force= 0.000000000001 14 input_example/Ndia2.dat Elapsed time(s)= 13.30 diff Utot= 0.000000000000 diff Force= 0.000000000000 Total elapsed time (s) 640.75 + popd ~/build/BUILD/openmx3.8 + module unload mpi/openmpi-ppc64le ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/openmpi-ppc64le + eval unset '__LMOD_REF_COUNT_LD_LIBRARY_PATH;' unset 'LD_LIBRARY_PATH;' unset '__LMOD_REF_COUNT_LOADEDMODULES;' unset 'LOADEDMODULES;' '__LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1;' export '__LMOD_REF_COUNT_MANPATH;' 'MANPATH=/usr/share/lmod/lmod/share/man;' export 'MANPATH;' 'MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core;' export 'MODULEPATH;' unset 'MPI_BIN;' unset 'MPI_COMPILER;' unset 'MPI_FORTRAN_MOD_DIR;' unset 'MPI_HOME;' unset 'MPI_INCLUDE;' unset 'MPI_LIB;' unset 'MPI_MAN;' unset 'MPI_PYTHON2_SITEARCH;' unset 'MPI_PYTHON3_SITEARCH;' unset 'MPI_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' '__LMOD_REF_COUNT_PATH=/builddir/.local/bin:1\;/builddir/bin:1\;/usr/bin:1\;/bin:1\;/usr/sbin:1\;/sbin:1\;/usr/local/sbin:1;' export '__LMOD_REF_COUNT_PATH;' 'PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin;' export 'PATH;' '__LMOD_REF_COUNT_PKG_CONFIG_PATH=/usr/lib64/pkgconfig:1\;/usr/share/pkgconfig:1;' export '__LMOD_REF_COUNT_PKG_CONFIG_PATH;' 'PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig;' export 'PKG_CONFIG_PATH;' unset '__LMOD_REF_COUNT__LMFILES_;' unset '_LMFILES_;' '_ModuleTable001_=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;' export '_ModuleTable001_;' '_ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0=;' export '_ModuleTable002_;' '_ModuleTable_Sz_=2;' export '_ModuleTable_Sz_;' ++ unset __LMOD_REF_COUNT_LD_LIBRARY_PATH ++ unset LD_LIBRARY_PATH ++ unset __LMOD_REF_COUNT_LOADEDMODULES ++ unset LOADEDMODULES ++ __LMOD_REF_COUNT_MANPATH=/usr/share/lmod/lmod/share/man:1 ++ export __LMOD_REF_COUNT_MANPATH ++ MANPATH=/usr/share/lmod/lmod/share/man ++ export MANPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset MPI_BIN ++ unset MPI_COMPILER ++ unset MPI_FORTRAN_MOD_DIR ++ unset MPI_HOME ++ unset MPI_INCLUDE ++ unset MPI_LIB ++ unset MPI_MAN ++ unset MPI_PYTHON2_SITEARCH ++ unset MPI_PYTHON3_SITEARCH ++ unset MPI_PYTHON_SITEARCH ++ unset MPI_SUFFIX ++ unset MPI_SYSCONFIG ++ __LMOD_REF_COUNT_PATH='/builddir/.local/bin:1;/builddir/bin:1;/usr/bin:1;/bin:1;/usr/sbin:1;/sbin:1;/usr/local/sbin:1' ++ export __LMOD_REF_COUNT_PATH ++ PATH=/builddir/.local/bin:/builddir/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin ++ export PATH ++ __LMOD_REF_COUNT_PKG_CONFIG_PATH='/usr/lib64/pkgconfig:1;/usr/share/pkgconfig:1' ++ export __LMOD_REF_COUNT_PKG_CONFIG_PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset __LMOD_REF_COUNT__LMFILES_ ++ unset _LMFILES_ ++ _ModuleTable001_=X01vZHVsZVRhYmxlXz17WyJNVHZlcnNpb24iXT0zLFsiY19yZWJ1aWxkVGltZSJdPWZhbHNlLFsiY19zaG9ydFRpbWUiXT1mYWxzZSxkZXB0aFQ9e30sZmFtaWx5PXt9LG1UPXt9LG1wYXRoQT17Ii9ldGMvbW9kdWxlZmlsZXMiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9MaW51eCIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZSIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hh ++ export _ModuleTable001_ ++ _ModuleTable002_=cmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ ++ : -s sh + eval + exit 0 Processing files: openmx-openmpi-3.8.5-3.fc30.ppc64le Provides: openmx-openmpi = 3.8.5-3.fc30 openmx-openmpi(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.17)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.17)(64bit) libmpi.so.40()(64bit)(openmpi-ppc64le) libmpi_mpifh.so.40()(64bit)(openmpi-ppc64le) libmpi_usempif08.so.40()(64bit)(openmpi-ppc64le) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.17)(64bit) rtld(GNU_HASH) Processing files: openmx-mpich-3.8.5-3.fc30.ppc64le Provides: openmx-mpich = 3.8.5-3.fc30 openmx-mpich(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.17)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.5()(64bit) libgfortran.so.5(GFORTRAN_8)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.17)(64bit) libmpi.so.12()(64bit)(mpich-ppc64le) libmpifort.so.12()(64bit)(mpich-ppc64le) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.17)(64bit) rtld(GNU_HASH) Processing files: openmx-data-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.ghHNSz + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-data + exit 0 Provides: openmx-data = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-common-3.8.5-3.fc30.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.J5UJZ0 + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + export LC_ALL=C + LC_ALL=C + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le/usr/share/licenses/openmx-common + exit 0 Provides: openmx-common = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debugsource-3.8.5-3.fc30.ppc64le Provides: openmx-debugsource = 3.8.5-3.fc30 openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: openmx-debuginfo-3.8.5-3.fc30.ppc64le Provides: openmx-debuginfo = 3.8.5-3.fc30 openmx-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Processing files: openmx-openmpi-debuginfo-3.8.5-3.fc30.ppc64le Provides: debuginfo(build-id) = 0ad22e35a7bc37df6aeab75d7c8fe0924a904f54 debuginfo(build-id) = 317080245a97d7b6540a0f6747844fcf17c3463b debuginfo(build-id) = 530391c1ddd297f8ec7c691971efb785decb3b99 debuginfo(build-id) = 6eb50740c0551f64b6cd5904831307751f909a81 debuginfo(build-id) = 8bf393568a7f144dd019c13c680da93be6092d5b debuginfo(build-id) = a9a2c3afd7724af878babc756b583321f4b65656 debuginfo(build-id) = d6a3d18e0f9d5ed65f073cab9dc431e27af64086 debuginfo(build-id) = f34aef6a7961971e3c44dde260ba52a48fabd1c9 openmx-openmpi-debuginfo = 3.8.5-3.fc30 openmx-openmpi-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Processing files: openmx-mpich-debuginfo-3.8.5-3.fc30.ppc64le Provides: debuginfo(build-id) = 01f6d611284461152c10978ad0555bc50f599a0c debuginfo(build-id) = 20b473f67eb370c352bb13dce4e3fe9b0f3ed353 debuginfo(build-id) = 568f0e78149f47effe0dbc3f12bc7e74a8959fb4 debuginfo(build-id) = 6f6fd63bee62d6b2584beca1867a5006c0d94c46 debuginfo(build-id) = 7f3adb7527d60c65f49417a9d434bd8fb4eb2fd1 debuginfo(build-id) = ae4597339b70e37c50092e0259690a24019b13ed debuginfo(build-id) = d30bf8d004a540848ccf58e5c4c7fc70de7eeb11 debuginfo(build-id) = debe01f53c023a4fd78ff9cd8753a25622547a93 openmx-mpich-debuginfo = 3.8.5-3.fc30 openmx-mpich-debuginfo(ppc-64) = 3.8.5-3.fc30 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: openmx-debugsource(ppc-64) = 3.8.5-3.fc30 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le Wrote: /builddir/build/RPMS/openmx-openmpi-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-mpich-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-data-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-common-3.8.5-3.fc30.noarch.rpm Wrote: /builddir/build/RPMS/openmx-debugsource-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-debuginfo-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-openmpi-debuginfo-3.8.5-3.fc30.ppc64le.rpm Wrote: /builddir/build/RPMS/openmx-mpich-debuginfo-3.8.5-3.fc30.ppc64le.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.ohoWiW + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + /usr/bin/rm -rf /builddir/build/BUILDROOT/openmx-3.8.5-3.fc30.ppc64le + exit 0 Finish: rpmbuild openmx-3.8.5-3.fc30.src.rpm INFO: chroot_scan: 3 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326554.036837/root/var/log/dnf.log /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326554.036837/root/var/log/dnf.librepo.log /var/lib/mock/830446-fedora-rawhide-ppc64le-1543326554.036837/root/var/log/dnf.rpm.log Finish: build phase for openmx-3.8.5-3.fc30.src.rpm INFO: Done(/var/lib/copr-rpmbuild/results/openmx-3.8.5-3.fc30.src.rpm) Config(child) 20 minutes 40 seconds INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results INFO: Cleaning up build root ('cleanup_on_success=True') Start: clean chroot INFO: unmounting tmpfs. Finish: clean chroot Finish: run