Warning: Permanently added '172.25.83.52' (ECDSA) to the list of known hosts. Running: /usr/bin/copr-rpmbuild --verbose --drop-resultdir --build-id 830446 --chroot epel-7-x86_64 --detached default Version: 0.22 Task: {'build_id': 830446, 'buildroot_pkgs': [], 'chroot': 'epel-7-x86_64', '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/epel-7-x86_64/'}], '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-epel-7-x86_64', '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/tmpnik23yq2/openmx --depth 500 --no-single-branch cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/@scitech/openmpi3.1/openmx.git', '/tmp/tmpnik23yq2/openmx', '--depth', '500', '--no-single-branch'] cwd: . rc: 0 stdout: stderr: Cloning into '/tmp/tmpnik23yq2/openmx'... Running: git checkout 91d5840d43451c9e75cffb9d53e3d0b30576bc07 cmd: ['git', 'checkout', '91d5840d43451c9e75cffb9d53e3d0b30576bc07'] cwd: /tmp/tmpnik23yq2/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/tmpwjfw5bmy cmd: ['cp', '-r', '.', '/tmp/tmpwjfw5bmy'] cwd: /tmp/tmpnik23yq2/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/tmpnik23yq2/.config/rpkg.conf Running: rpkg -C /tmp/tmpnik23yq2/.config/rpkg.conf sources --outdir /tmp/tmpwjfw5bmy /usr/bin/tail: /var/lib/copr-rpmbuild/main.log: file truncated Running: unbuffer /usr/bin/mock --buildsrpm --spec /tmp/tmpwjfw5bmy/openmx.spec --sources /tmp/tmpwjfw5bmy --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --define %_disable_source_fetch 0 --uniqueext 1543328091.598321 -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/tmpwjfw5bmy/openmx.spec) Config(830446-epel-7-x86_64) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/830446-epel-7-x86_64-1543328091.598321/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: yum install Yum command has been deprecated, use dnf instead. See 'man dnf' and 'man yum2dnf' for more information. copr_base | 3.5 kB 00:00 base | 3.6 kB 00:00 epel | 3.2 kB 00:00 extras | 3.4 kB 00:00 sclo | 2.9 kB 00:00 sclo-rh | 3.0 kB 00:00 updates | 3.4 kB 00:00 (1/7): copr_base/primary_db | 42 kB 00:00 (2/7): epel/primary | 3.6 MB 00:00 (3/7): sclo/primary_db | 294 kB 00:00 (4/7): updates/primary_db | 6.0 MB 00:00 (5/7): extras/primary_db | 205 kB 00:00 (6/7): sclo-rh/primary_db | 3.7 MB 00:00 (7/7): base/primary_db | 5.9 MB 00:02 epel 12720/12720 base/group_gz | 166 kB 00:00 epel/group_gz | 88 kB 00:00 Resolving Dependencies --> Running transaction check ---> Package bash.x86_64 0:4.2.46-30.el7 will be installed --> Processing Dependency: rtld(GNU_HASH) for package: bash-4.2.46-30.el7.x86_64 --> Processing Dependency: libdl.so.2(GLIBC_2.2.5)(64bit) for package: bash-4.2.46-30.el7.x86_64 --> Processing Dependency: libc.so.6(GLIBC_2.15)(64bit) for package: bash-4.2.46-30.el7.x86_64 --> Processing Dependency: libtinfo.so.5()(64bit) for package: bash-4.2.46-30.el7.x86_64 --> Processing Dependency: libdl.so.2()(64bit) for package: bash-4.2.46-30.el7.x86_64 ---> Package bzip2.x86_64 0:1.0.6-13.el7 will be installed --> Processing Dependency: bzip2-libs = 1.0.6-13.el7 for package: bzip2-1.0.6-13.el7.x86_64 --> Processing Dependency: libbz2.so.1()(64bit) for package: bzip2-1.0.6-13.el7.x86_64 ---> Package coreutils.x86_64 0:8.22-21.el7 will be installed --> Processing Dependency: ncurses for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libcrypto.so.10(libcrypto.so.10)(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libattr.so.1(ATTR_1.1)(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libacl.so.1(ACL_1.0)(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: gmp for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libselinux.so.1()(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libgmp.so.10()(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libcrypto.so.10()(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libcap.so.2()(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libattr.so.1()(64bit) for package: coreutils-8.22-21.el7.x86_64 --> Processing Dependency: libacl.so.1()(64bit) for package: coreutils-8.22-21.el7.x86_64 ---> Package cpio.x86_64 0:2.11-27.el7 will be installed ---> Package diffutils.x86_64 0:3.3-4.el7 will be installed ---> Package epel-release.noarch 0:7-11 will be installed --> Processing Dependency: redhat-release >= 7 for package: epel-release-7-11.noarch ---> Package epel-rpm-macros.noarch 0:7-19 will be installed --> Processing Dependency: python2-rpm-macros for package: epel-rpm-macros-7-19.noarch --> Processing Dependency: python-srpm-macros for package: epel-rpm-macros-7-19.noarch --> Processing Dependency: python-rpm-macros for package: epel-rpm-macros-7-19.noarch ---> Package findutils.x86_64 1:4.5.11-5.el7 will be installed ---> Package gawk.x86_64 0:4.0.2-4.el7_3.1 will be installed ---> Package gcc.x86_64 0:4.8.5-28.el7_5.1 will be installed --> Processing Dependency: libgomp = 4.8.5-28.el7_5.1 for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: cpp = 4.8.5-28.el7_5.1 for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libgcc >= 4.8.5-28.el7_5.1 for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: glibc-devel >= 2.2.90-12 for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: binutils >= 2.20.51.0.2-12 for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libz.so.1()(64bit) for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libmpfr.so.4()(64bit) for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libmpc.so.3()(64bit) for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libgomp.so.1()(64bit) for package: gcc-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libgcc_s.so.1()(64bit) for package: gcc-4.8.5-28.el7_5.1.x86_64 ---> Package gcc-c++.x86_64 0:4.8.5-28.el7_5.1 will be installed --> Processing Dependency: libstdc++-devel = 4.8.5-28.el7_5.1 for package: gcc-c++-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libstdc++ = 4.8.5-28.el7_5.1 for package: gcc-c++-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libstdc++.so.6()(64bit) for package: gcc-c++-4.8.5-28.el7_5.1.x86_64 ---> Package grep.x86_64 0:2.20-3.el7 will be installed --> Processing Dependency: libpcre.so.1()(64bit) for package: grep-2.20-3.el7.x86_64 ---> Package gzip.x86_64 0:1.5-10.el7 will be installed ---> Package info.x86_64 0:5.1-5.el7 will be installed ---> Package make.x86_64 1:3.82-23.el7 will be installed ---> Package patch.x86_64 0:2.7.1-10.el7_5 will be installed ---> Package redhat-rpm-config.noarch 0:9.1.0-80.el7.centos will be installed --> Processing Dependency: rpm >= 4.9.0 for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch --> Processing Dependency: dwz >= 0.4 for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch --> Processing Dependency: zip for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch --> Processing Dependency: perl-srpm-macros for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch --> Processing Dependency: perl(Getopt::Long) for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch --> Processing Dependency: /usr/bin/perl for package: redhat-rpm-config-9.1.0-80.el7.centos.noarch ---> Package rpm-build.x86_64 0:4.11.3-32.el7 will be installed --> Processing Dependency: pkgconfig >= 1:0.24 for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: elfutils >= 0.128 for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: perl(threads) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: perl(Thread::Queue) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: perl(File::Temp) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libpopt.so.0(LIBPOPT_0)(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libelf.so.1(ELFUTILS_1.0)(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: file for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: /usr/bin/gdb-add-index for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: librpmio.so.3()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: librpmbuild.so.3()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: librpm.so.3()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libpopt.so.0()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libnss3.so()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libmagic.so.1()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: liblzma.so.5()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: liblua-5.1.so()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libelf.so.1()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 --> Processing Dependency: libdb-5.3.so()(64bit) for package: rpm-build-4.11.3-32.el7.x86_64 ---> Package sed.x86_64 0:4.2.2-5.el7 will be installed ---> Package shadow-utils.x86_64 2:4.1.5.1-24.el7 will be installed --> Processing Dependency: audit-libs >= 1.6.5 for package: 2:shadow-utils-4.1.5.1-24.el7.x86_64 --> Processing Dependency: setup for package: 2:shadow-utils-4.1.5.1-24.el7.x86_64 --> Processing Dependency: libsemanage.so.1(LIBSEMANAGE_1.0)(64bit) for package: 2:shadow-utils-4.1.5.1-24.el7.x86_64 --> Processing Dependency: libsemanage.so.1()(64bit) for package: 2:shadow-utils-4.1.5.1-24.el7.x86_64 --> Processing Dependency: libaudit.so.1()(64bit) for package: 2:shadow-utils-4.1.5.1-24.el7.x86_64 ---> Package tar.x86_64 2:1.26-34.el7 will be installed ---> Package unzip.x86_64 0:6.0-19.el7 will be installed ---> Package util-linux.x86_64 0:2.23.2-52.el7_5.1 will be installed --> Processing Dependency: libuuid = 2.23.2-52.el7_5.1 for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount = 2.23.2-52.el7_5.1 for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid = 2.23.2-52.el7_5.1 for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: pam >= 1.1.3-7 for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libuuid.so.1(UUID_1.0)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libutempter.so.0(UTEMPTER_1.1)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libudev.so.1(LIBUDEV_183)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libsystemd.so.0(LIBSYSTEMD_209)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libpam_misc.so.0(LIBPAM_MISC_1.0)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libpam.so.0(LIBPAM_1.0)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.25)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.23)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.22)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.21)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.20)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1(MOUNT_2.19)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_2.21)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_2.20)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_2.18)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_2.17)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_2.15)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1(BLKID_1.0)(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: /etc/pam.d/system-auth for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libuuid.so.1()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libutempter.so.0()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libuser.so.1()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libudev.so.1()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libsystemd.so.0()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libpam_misc.so.0()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libpam.so.0()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libmount.so.1()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libcap-ng.so.0()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 --> Processing Dependency: libblkid.so.1()(64bit) for package: util-linux-2.23.2-52.el7_5.1.x86_64 ---> Package which.x86_64 0:2.20-7.el7 will be installed ---> Package xz.x86_64 0:5.2.2-1.el7 will be installed --> Running transaction check ---> Package audit-libs.x86_64 0:2.8.1-3.el7_5.1 will be installed ---> Package binutils.x86_64 0:2.27-28.base.el7_5.1 will be installed --> Processing Dependency: /usr/sbin/alternatives for package: binutils-2.27-28.base.el7_5.1.x86_64 --> Processing Dependency: /usr/sbin/alternatives for package: binutils-2.27-28.base.el7_5.1.x86_64 ---> Package bzip2-libs.x86_64 0:1.0.6-13.el7 will be installed ---> Package centos-release.x86_64 0:7-5.1804.5.el7.centos will be installed ---> Package cpp.x86_64 0:4.8.5-28.el7_5.1 will be installed --> Processing Dependency: filesystem >= 3 for package: cpp-4.8.5-28.el7_5.1.x86_64 ---> Package dwz.x86_64 0:0.11-3.el7 will be installed ---> Package elfutils.x86_64 0:0.170-4.el7 will be installed --> Processing Dependency: elfutils-libs(x86-64) = 0.170-4.el7 for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.167)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.165)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.158)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.149)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.148)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.138)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.130)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.127)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.126)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1(ELFUTILS_0.122)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libasm.so.1(ELFUTILS_1.0)(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libdw.so.1()(64bit) for package: elfutils-0.170-4.el7.x86_64 --> Processing Dependency: libasm.so.1()(64bit) for package: elfutils-0.170-4.el7.x86_64 ---> Package elfutils-libelf.x86_64 0:0.170-4.el7 will be installed ---> Package file.x86_64 0:5.11-33.el7 will be installed ---> Package file-libs.x86_64 0:5.11-33.el7 will be installed ---> Package gdb.x86_64 0:7.6.1-110.el7 will be installed --> Processing Dependency: libreadline.so.6()(64bit) for package: gdb-7.6.1-110.el7.x86_64 --> Processing Dependency: libpython2.7.so.1.0()(64bit) for package: gdb-7.6.1-110.el7.x86_64 --> Processing Dependency: libexpat.so.1()(64bit) for package: gdb-7.6.1-110.el7.x86_64 ---> Package glibc.x86_64 0:2.17-222.el7 will be installed --> Processing Dependency: glibc-common = 2.17-222.el7 for package: glibc-2.17-222.el7.x86_64 --> Processing Dependency: libfreebl3.so(NSSRAWHASH_3.12.3)(64bit) for package: glibc-2.17-222.el7.x86_64 --> Processing Dependency: basesystem for package: glibc-2.17-222.el7.x86_64 --> Processing Dependency: libfreebl3.so()(64bit) for package: glibc-2.17-222.el7.x86_64 ---> Package glibc-devel.x86_64 0:2.17-222.el7 will be installed --> Processing Dependency: glibc-headers = 2.17-222.el7 for package: glibc-devel-2.17-222.el7.x86_64 --> Processing Dependency: glibc-headers for package: glibc-devel-2.17-222.el7.x86_64 ---> Package gmp.x86_64 1:6.0.0-15.el7 will be installed ---> Package libacl.x86_64 0:2.2.51-14.el7 will be installed ---> Package libattr.x86_64 0:2.4.46-13.el7 will be installed ---> Package libblkid.x86_64 0:2.23.2-52.el7_5.1 will be installed ---> Package libcap.x86_64 0:2.22-9.el7 will be installed ---> Package libcap-ng.x86_64 0:0.7.5-4.el7 will be installed ---> Package libdb.x86_64 0:5.3.21-24.el7 will be installed ---> Package libgcc.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libgomp.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libmount.x86_64 0:2.23.2-52.el7_5.1 will be installed ---> Package libmpc.x86_64 0:1.0.1-3.el7 will be installed ---> Package libselinux.x86_64 0:2.5-12.el7 will be installed --> Processing Dependency: libsepol(x86-64) >= 2.5-6 for package: libselinux-2.5-12.el7.x86_64 --> Processing Dependency: libsepol.so.1(LIBSEPOL_1.0)(64bit) for package: libselinux-2.5-12.el7.x86_64 --> Processing Dependency: libsepol.so.1()(64bit) for package: libselinux-2.5-12.el7.x86_64 ---> Package libsemanage.x86_64 0:2.5-11.el7 will be installed --> Processing Dependency: libustr-1.0.so.1(USTR_1.0.1)(64bit) for package: libsemanage-2.5-11.el7.x86_64 --> Processing Dependency: libustr-1.0.so.1(USTR_1.0)(64bit) for package: libsemanage-2.5-11.el7.x86_64 --> Processing Dependency: libustr-1.0.so.1()(64bit) for package: libsemanage-2.5-11.el7.x86_64 ---> Package libstdc++.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libstdc++-devel.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libuser.x86_64 0:0.60-9.el7 will be installed --> Processing Dependency: libldap-2.4.so.2()(64bit) for package: libuser-0.60-9.el7.x86_64 --> Processing Dependency: libgobject-2.0.so.0()(64bit) for package: libuser-0.60-9.el7.x86_64 --> Processing Dependency: libgmodule-2.0.so.0()(64bit) for package: libuser-0.60-9.el7.x86_64 --> Processing Dependency: libglib-2.0.so.0()(64bit) for package: libuser-0.60-9.el7.x86_64 ---> Package libutempter.x86_64 0:1.1.6-4.el7 will be installed ---> Package libuuid.x86_64 0:2.23.2-52.el7_5.1 will be installed ---> Package lua.x86_64 0:5.1.4-15.el7 will be installed ---> Package mpfr.x86_64 0:3.1.1-4.el7 will be installed ---> Package ncurses.x86_64 0:5.9-14.20130511.el7_4 will be installed ---> Package ncurses-libs.x86_64 0:5.9-14.20130511.el7_4 will be installed --> Processing Dependency: ncurses-base = 5.9-14.20130511.el7_4 for package: ncurses-libs-5.9-14.20130511.el7_4.x86_64 ---> Package nss.x86_64 0:3.36.0-7.el7_5 will be installed --> Processing Dependency: nss-util >= 3.36.0-1 for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: nss-softokn(x86-64) >= 3.36.0-1 for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: nspr >= 4.19.0 for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: nss-system-init for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: nss-pem(x86-64) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.31)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.24)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.21)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.17.1)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.15)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.14)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.13)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.12.5)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.12.3)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so(NSSUTIL_3.12)(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libplds4.so()(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libplc4.so()(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnssutil3.so()(64bit) for package: nss-3.36.0-7.el7_5.x86_64 --> Processing Dependency: libnspr4.so()(64bit) for package: nss-3.36.0-7.el7_5.x86_64 ---> Package openssl-libs.x86_64 1:1.0.2k-12.el7 will be installed --> Processing Dependency: ca-certificates >= 2008-5 for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libkrb5.so.3(krb5_3_MIT)(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libk5crypto.so.3(k5crypto_3_MIT)(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libkrb5.so.3()(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libk5crypto.so.3()(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libgssapi_krb5.so.2()(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 --> Processing Dependency: libcom_err.so.2()(64bit) for package: 1:openssl-libs-1.0.2k-12.el7.x86_64 ---> Package pam.x86_64 0:1.1.8-22.el7 will be installed --> Processing Dependency: libpwquality >= 0.9.9 for package: pam-1.1.8-22.el7.x86_64 --> Processing Dependency: cracklib-dicts >= 2.8 for package: pam-1.1.8-22.el7.x86_64 --> Processing Dependency: libcrack.so.2()(64bit) for package: pam-1.1.8-22.el7.x86_64 ---> Package pcre.x86_64 0:8.32-17.el7 will be installed ---> Package perl.x86_64 4:5.16.3-292.el7 will be installed --> Processing Dependency: perl-libs = 4:5.16.3-292.el7 for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Socket) >= 1.3 for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Scalar::Util) >= 1.10 for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl-macros for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl-libs for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(threads::shared) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(constant) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Time::Local) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Time::HiRes) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Storable) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Socket) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Scalar::Util) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Pod::Simple::XHTML) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Pod::Simple::Search) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Filter::Util::Call) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(File::Spec::Unix) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(File::Spec::Functions) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(File::Spec) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(File::Path) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Exporter) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Cwd) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: perl(Carp) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: libperl.so()(64bit) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: libgdbm_compat.so.4()(64bit) for package: 4:perl-5.16.3-292.el7.x86_64 --> Processing Dependency: libgdbm.so.4()(64bit) for package: 4:perl-5.16.3-292.el7.x86_64 ---> Package perl-File-Temp.noarch 0:0.23.01-3.el7 will be installed ---> Package perl-Getopt-Long.noarch 0:2.40-3.el7 will be installed --> Processing Dependency: perl(Pod::Usage) >= 1.14 for package: perl-Getopt-Long-2.40-3.el7.noarch --> Processing Dependency: perl(Text::ParseWords) for package: perl-Getopt-Long-2.40-3.el7.noarch ---> Package perl-Thread-Queue.noarch 0:3.02-2.el7 will be installed ---> Package perl-srpm-macros.noarch 0:1-8.el7 will be installed ---> Package perl-threads.x86_64 0:1.87-4.el7 will be installed ---> Package pkgconfig.x86_64 1:0.27.1-4.el7 will be installed ---> Package popt.x86_64 0:1.13-16.el7 will be installed ---> Package python-rpm-macros.noarch 0:3-22.el7 will be installed ---> Package python-srpm-macros.noarch 0:3-22.el7 will be installed ---> Package python2-rpm-macros.noarch 0:3-22.el7 will be installed ---> Package rpm.x86_64 0:4.11.3-32.el7 will be installed --> Processing Dependency: curl for package: rpm-4.11.3-32.el7.x86_64 --> Processing Dependency: /usr/bin/db_stat for package: rpm-4.11.3-32.el7.x86_64 ---> Package rpm-build-libs.x86_64 0:4.11.3-32.el7 will be installed --> Processing Dependency: /usr/bin/gpg2 for package: rpm-build-libs-4.11.3-32.el7.x86_64 ---> Package rpm-libs.x86_64 0:4.11.3-32.el7 will be installed ---> Package setup.noarch 0:2.8.71-9.el7 will be installed ---> Package systemd-libs.x86_64 0:219-57.el7_5.3 will be installed --> Processing Dependency: libgcrypt.so.11(GCRYPT_1.2)(64bit) for package: systemd-libs-219-57.el7_5.3.x86_64 --> Processing Dependency: liblz4.so.1()(64bit) for package: systemd-libs-219-57.el7_5.3.x86_64 --> Processing Dependency: libgpg-error.so.0()(64bit) for package: systemd-libs-219-57.el7_5.3.x86_64 --> Processing Dependency: libgcrypt.so.11()(64bit) for package: systemd-libs-219-57.el7_5.3.x86_64 ---> Package xz-libs.x86_64 0:5.2.2-1.el7 will be installed ---> Package zip.x86_64 0:3.0-11.el7 will be installed ---> Package zlib.x86_64 0:1.2.7-17.el7 will be installed --> Running transaction check ---> Package basesystem.noarch 0:10.0-7.el7.centos will be installed ---> Package ca-certificates.noarch 0:2018.2.22-70.0.el7_5 will be installed --> Processing Dependency: p11-kit-trust >= 0.23.5 for package: ca-certificates-2018.2.22-70.0.el7_5.noarch --> Processing Dependency: p11-kit >= 0.23.5 for package: ca-certificates-2018.2.22-70.0.el7_5.noarch ---> Package chkconfig.x86_64 0:1.7.4-1.el7 will be installed ---> Package cracklib.x86_64 0:2.9.0-11.el7 will be installed ---> Package cracklib-dicts.x86_64 0:2.9.0-11.el7 will be installed ---> Package curl.x86_64 0:7.29.0-46.el7 will be installed --> Processing Dependency: libcurl = 7.29.0-46.el7 for package: curl-7.29.0-46.el7.x86_64 --> Processing Dependency: libcurl.so.4()(64bit) for package: curl-7.29.0-46.el7.x86_64 ---> Package elfutils-libs.x86_64 0:0.170-4.el7 will be installed --> Processing Dependency: default-yama-scope for package: elfutils-libs-0.170-4.el7.x86_64 ---> Package expat.x86_64 0:2.1.0-10.el7_3 will be installed ---> Package filesystem.x86_64 0:3.2-25.el7 will be installed ---> Package gdbm.x86_64 0:1.10-8.el7 will be installed ---> Package glib2.x86_64 0:2.54.2-2.el7 will be installed --> Processing Dependency: shared-mime-info for package: glib2-2.54.2-2.el7.x86_64 --> Processing Dependency: libffi.so.6()(64bit) for package: glib2-2.54.2-2.el7.x86_64 ---> Package glibc-common.x86_64 0:2.17-222.el7 will be installed --> Processing Dependency: tzdata >= 2003a for package: glibc-common-2.17-222.el7.x86_64 ---> Package glibc-headers.x86_64 0:2.17-222.el7 will be installed --> Processing Dependency: kernel-headers >= 2.2.1 for package: glibc-headers-2.17-222.el7.x86_64 --> Processing Dependency: kernel-headers for package: glibc-headers-2.17-222.el7.x86_64 ---> Package gnupg2.x86_64 0:2.0.22-5.el7_5 will be installed --> Processing Dependency: pinentry for package: gnupg2-2.0.22-5.el7_5.x86_64 --> Processing Dependency: libassuan.so.0(LIBASSUAN_1.0)(64bit) for package: gnupg2-2.0.22-5.el7_5.x86_64 --> Processing Dependency: libpth.so.20()(64bit) for package: gnupg2-2.0.22-5.el7_5.x86_64 --> Processing Dependency: libassuan.so.0()(64bit) for package: gnupg2-2.0.22-5.el7_5.x86_64 ---> Package krb5-libs.x86_64 0:1.15.1-19.el7 will be installed --> Processing Dependency: keyutils-libs >= 1.5.8 for package: krb5-libs-1.15.1-19.el7.x86_64 --> Processing Dependency: libkeyutils.so.1(KEYUTILS_1.5)(64bit) for package: krb5-libs-1.15.1-19.el7.x86_64 --> Processing Dependency: libkeyutils.so.1(KEYUTILS_1.0)(64bit) for package: krb5-libs-1.15.1-19.el7.x86_64 --> Processing Dependency: libkeyutils.so.1(KEYUTILS_0.3)(64bit) for package: krb5-libs-1.15.1-19.el7.x86_64 --> Processing Dependency: libverto.so.1()(64bit) for package: krb5-libs-1.15.1-19.el7.x86_64 --> Processing Dependency: libkeyutils.so.1()(64bit) for package: krb5-libs-1.15.1-19.el7.x86_64 ---> Package libcom_err.x86_64 0:1.42.9-12.el7_5 will be installed ---> Package libdb-utils.x86_64 0:5.3.21-24.el7 will be installed ---> Package libgcrypt.x86_64 0:1.5.3-14.el7 will be installed ---> Package libgpg-error.x86_64 0:1.12-3.el7 will be installed ---> Package libpwquality.x86_64 0:1.2.3-5.el7 will be installed ---> Package libsepol.x86_64 0:2.5-8.1.el7 will be installed ---> Package lz4.x86_64 0:1.7.5-2.el7 will be installed ---> Package ncurses-base.noarch 0:5.9-14.20130511.el7_4 will be installed ---> Package nspr.x86_64 0:4.19.0-1.el7_5 will be installed ---> Package nss-pem.x86_64 0:1.0.3-4.el7 will be installed ---> Package nss-softokn.x86_64 0:3.36.0-5.el7_5 will be installed --> Processing Dependency: libsqlite3.so.0()(64bit) for package: nss-softokn-3.36.0-5.el7_5.x86_64 ---> Package nss-softokn-freebl.x86_64 0:3.36.0-5.el7_5 will be installed ---> Package nss-sysinit.x86_64 0:3.36.0-7.el7_5 will be installed ---> Package nss-util.x86_64 0:3.36.0-1.el7_5 will be installed ---> Package openldap.x86_64 0:2.4.44-15.el7_5 will be installed --> Processing Dependency: nss-tools for package: openldap-2.4.44-15.el7_5.x86_64 --> Processing Dependency: libsasl2.so.3()(64bit) for package: openldap-2.4.44-15.el7_5.x86_64 ---> Package perl-Carp.noarch 0:1.26-244.el7 will be installed ---> Package perl-Exporter.noarch 0:5.68-3.el7 will be installed ---> Package perl-File-Path.noarch 0:2.09-2.el7 will be installed ---> Package perl-Filter.x86_64 0:1.49-3.el7 will be installed ---> Package perl-PathTools.x86_64 0:3.40-5.el7 will be installed ---> Package perl-Pod-Simple.noarch 1:3.28-4.el7 will be installed --> Processing Dependency: perl(Pod::Escapes) >= 1.04 for package: 1:perl-Pod-Simple-3.28-4.el7.noarch --> Processing Dependency: perl(Encode) for package: 1:perl-Pod-Simple-3.28-4.el7.noarch ---> Package perl-Pod-Usage.noarch 0:1.63-3.el7 will be installed --> Processing Dependency: perl(Pod::Text) >= 3.15 for package: perl-Pod-Usage-1.63-3.el7.noarch --> Processing Dependency: perl-Pod-Perldoc for package: perl-Pod-Usage-1.63-3.el7.noarch ---> Package perl-Scalar-List-Utils.x86_64 0:1.27-248.el7 will be installed ---> Package perl-Socket.x86_64 0:2.010-4.el7 will be installed ---> Package perl-Storable.x86_64 0:2.45-3.el7 will be installed ---> Package perl-Text-ParseWords.noarch 0:3.29-4.el7 will be installed ---> Package perl-Time-HiRes.x86_64 4:1.9725-3.el7 will be installed ---> Package perl-Time-Local.noarch 0:1.2300-2.el7 will be installed ---> Package perl-constant.noarch 0:1.27-2.el7 will be installed ---> Package perl-libs.x86_64 4:5.16.3-292.el7 will be installed ---> Package perl-macros.x86_64 4:5.16.3-292.el7 will be installed ---> Package perl-threads-shared.x86_64 0:1.43-6.el7 will be installed ---> Package python-libs.x86_64 0:2.7.5-69.el7_5 will be installed ---> Package readline.x86_64 0:6.2-10.el7 will be installed ---> Package ustr.x86_64 0:1.0.4-16.el7 will be installed --> Running transaction check ---> Package cyrus-sasl-lib.x86_64 0:2.1.26-23.el7 will be installed ---> Package elfutils-default-yama-scope.noarch 0:0.170-4.el7 will be installed --> Processing Dependency: systemd for package: elfutils-default-yama-scope-0.170-4.el7.noarch --> Processing Dependency: systemd for package: elfutils-default-yama-scope-0.170-4.el7.noarch ---> Package kernel-headers.x86_64 0:3.10.0-862.14.4.el7 will be installed ---> Package keyutils-libs.x86_64 0:1.5.8-3.el7 will be installed ---> Package libassuan.x86_64 0:2.1.0-3.el7 will be installed ---> Package libcurl.x86_64 0:7.29.0-46.el7 will be installed --> Processing Dependency: libssh2(x86-64) >= 1.4.3 for package: libcurl-7.29.0-46.el7.x86_64 --> Processing Dependency: libidn.so.11(LIBIDN_1.0)(64bit) for package: libcurl-7.29.0-46.el7.x86_64 --> Processing Dependency: libssh2.so.1()(64bit) for package: libcurl-7.29.0-46.el7.x86_64 --> Processing Dependency: libidn.so.11()(64bit) for package: libcurl-7.29.0-46.el7.x86_64 ---> Package libffi.x86_64 0:3.0.13-18.el7 will be installed ---> Package libverto.x86_64 0:0.2.5-4.el7 will be installed ---> Package nss-tools.x86_64 0:3.36.0-7.el7_5 will be installed ---> Package p11-kit.x86_64 0:0.23.5-3.el7 will be installed ---> Package p11-kit-trust.x86_64 0:0.23.5-3.el7 will be installed --> Processing Dependency: libtasn1.so.6(LIBTASN1_0_3)(64bit) for package: p11-kit-trust-0.23.5-3.el7.x86_64 --> Processing Dependency: libtasn1.so.6()(64bit) for package: p11-kit-trust-0.23.5-3.el7.x86_64 ---> Package perl-Encode.x86_64 0:2.51-7.el7 will be installed ---> Package perl-Pod-Escapes.noarch 1:1.04-292.el7 will be installed ---> Package perl-Pod-Perldoc.noarch 0:3.20-4.el7 will be installed --> Processing Dependency: perl(parent) for package: perl-Pod-Perldoc-3.20-4.el7.noarch --> Processing Dependency: perl(HTTP::Tiny) for package: perl-Pod-Perldoc-3.20-4.el7.noarch --> Processing Dependency: groff-base for package: perl-Pod-Perldoc-3.20-4.el7.noarch ---> Package perl-podlators.noarch 0:2.5.1-3.el7 will be installed ---> Package pinentry.x86_64 0:0.8.1-17.el7 will be installed ---> Package pth.x86_64 0:2.0.7-23.el7 will be installed ---> Package shared-mime-info.x86_64 0:1.8-4.el7 will be installed --> Processing Dependency: libxml2.so.2(LIBXML2_2.4.30)(64bit) for package: shared-mime-info-1.8-4.el7.x86_64 --> Processing Dependency: libxml2.so.2()(64bit) for package: shared-mime-info-1.8-4.el7.x86_64 ---> Package sqlite.x86_64 0:3.7.17-8.el7 will be installed ---> Package tzdata.noarch 0:2018f-2.el7 will be installed --> Running transaction check ---> Package groff-base.x86_64 0:1.22.2-8.el7 will be installed ---> Package libidn.x86_64 0:1.28-4.el7 will be installed ---> Package libssh2.x86_64 0:1.4.3-10.el7_2.1 will be installed ---> Package libtasn1.x86_64 0:4.10-1.el7 will be installed ---> Package libxml2.x86_64 0:2.9.1-6.el7_2.3 will be installed ---> Package perl-HTTP-Tiny.noarch 0:0.033-3.el7 will be installed ---> Package perl-parent.noarch 1:0.225-244.el7 will be installed ---> Package systemd.x86_64 0:219-57.el7_5.3 will be installed --> Processing Dependency: kmod >= 18-4 for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: libkmod.so.2(LIBKMOD_5)(64bit) for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: libcryptsetup.so.4(CRYPTSETUP_1.0)(64bit) for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: dbus for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: acl for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: libqrencode.so.3()(64bit) for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: libkmod.so.2()(64bit) for package: systemd-219-57.el7_5.3.x86_64 --> Processing Dependency: libcryptsetup.so.4()(64bit) for package: systemd-219-57.el7_5.3.x86_64 --> Running transaction check ---> Package acl.x86_64 0:2.2.51-14.el7 will be installed ---> Package cryptsetup-libs.x86_64 0:1.7.4-4.el7 will be installed --> Processing Dependency: libdevmapper.so.1.02(DM_1_02_97)(64bit) for package: cryptsetup-libs-1.7.4-4.el7.x86_64 --> Processing Dependency: libdevmapper.so.1.02(Base)(64bit) for package: cryptsetup-libs-1.7.4-4.el7.x86_64 --> Processing Dependency: libdevmapper.so.1.02()(64bit) for package: cryptsetup-libs-1.7.4-4.el7.x86_64 ---> Package dbus.x86_64 1:1.10.24-7.el7 will be installed --> Processing Dependency: dbus-libs(x86-64) = 1:1.10.24-7.el7 for package: 1:dbus-1.10.24-7.el7.x86_64 --> Processing Dependency: libdbus-1.so.3(LIBDBUS_PRIVATE_1.10.24)(64bit) for package: 1:dbus-1.10.24-7.el7.x86_64 --> Processing Dependency: libdbus-1.so.3(LIBDBUS_1_3)(64bit) for package: 1:dbus-1.10.24-7.el7.x86_64 --> Processing Dependency: libdbus-1.so.3()(64bit) for package: 1:dbus-1.10.24-7.el7.x86_64 ---> Package kmod.x86_64 0:20-21.el7 will be installed --> Processing Dependency: dracut for package: kmod-20-21.el7.x86_64 ---> Package kmod-libs.x86_64 0:20-21.el7 will be installed ---> Package qrencode-libs.x86_64 0:3.4.1-3.el7 will be installed --> Running transaction check ---> Package dbus-libs.x86_64 1:1.10.24-7.el7 will be installed ---> Package device-mapper-libs.x86_64 7:1.02.146-4.el7 will be installed --> Processing Dependency: device-mapper = 7:1.02.146-4.el7 for package: 7:device-mapper-libs-1.02.146-4.el7.x86_64 ---> Package dracut.x86_64 0:033-535.el7_5.1 will be installed --> Processing Dependency: procps-ng for package: dracut-033-535.el7_5.1.x86_64 --> Processing Dependency: kpartx for package: dracut-033-535.el7_5.1.x86_64 --> Processing Dependency: hardlink for package: dracut-033-535.el7_5.1.x86_64 --> Running transaction check ---> Package device-mapper.x86_64 7:1.02.146-4.el7 will be installed ---> Package hardlink.x86_64 1:1.0-19.el7 will be installed ---> Package kpartx.x86_64 0:0.4.9-119.el7_5.1 will be installed ---> Package procps-ng.x86_64 0:3.3.10-17.el7_5.2 will be installed --> Finished Dependency Resolution Dependencies Resolved ================================================================================ Package Arch Version Repository Size ================================================================================ Installing for group install "Buildsystem building group": bash x86_64 4.2.46-30.el7 base 1.0 M bzip2 x86_64 1.0.6-13.el7 base 52 k coreutils x86_64 8.22-21.el7 base 3.3 M cpio x86_64 2.11-27.el7 base 211 k diffutils x86_64 3.3-4.el7 base 322 k epel-release noarch 7-11 epel 15 k epel-rpm-macros noarch 7-19 epel 13 k findutils x86_64 1:4.5.11-5.el7 base 559 k gawk x86_64 4.0.2-4.el7_3.1 base 874 k gcc x86_64 4.8.5-28.el7_5.1 updates 16 M gcc-c++ x86_64 4.8.5-28.el7_5.1 updates 7.2 M grep x86_64 2.20-3.el7 base 344 k gzip x86_64 1.5-10.el7 base 130 k info x86_64 5.1-5.el7 base 233 k make x86_64 1:3.82-23.el7 base 420 k patch x86_64 2.7.1-10.el7_5 updates 110 k redhat-rpm-config noarch 9.1.0-80.el7.centos base 79 k rpm-build x86_64 4.11.3-32.el7 base 147 k sed x86_64 4.2.2-5.el7 base 231 k shadow-utils x86_64 2:4.1.5.1-24.el7 base 1.1 M tar x86_64 2:1.26-34.el7 base 845 k unzip x86_64 6.0-19.el7 base 170 k util-linux x86_64 2.23.2-52.el7_5.1 updates 2.0 M which x86_64 2.20-7.el7 base 41 k xz x86_64 5.2.2-1.el7 base 229 k Installing for dependencies: acl x86_64 2.2.51-14.el7 base 81 k audit-libs x86_64 2.8.1-3.el7_5.1 updates 99 k basesystem noarch 10.0-7.el7.centos base 5.0 k binutils x86_64 2.27-28.base.el7_5.1 updates 5.9 M bzip2-libs x86_64 1.0.6-13.el7 base 40 k ca-certificates noarch 2018.2.22-70.0.el7_5 updates 392 k centos-release x86_64 7-5.1804.5.el7.centos updates 25 k chkconfig x86_64 1.7.4-1.el7 base 181 k cpp x86_64 4.8.5-28.el7_5.1 updates 5.9 M cracklib x86_64 2.9.0-11.el7 base 80 k cracklib-dicts x86_64 2.9.0-11.el7 base 3.6 M cryptsetup-libs x86_64 1.7.4-4.el7 base 223 k curl x86_64 7.29.0-46.el7 base 268 k cyrus-sasl-lib x86_64 2.1.26-23.el7 base 155 k dbus x86_64 1:1.10.24-7.el7 base 245 k dbus-libs x86_64 1:1.10.24-7.el7 base 169 k device-mapper x86_64 7:1.02.146-4.el7 base 289 k device-mapper-libs x86_64 7:1.02.146-4.el7 base 316 k dracut x86_64 033-535.el7_5.1 updates 325 k dwz x86_64 0.11-3.el7 base 99 k elfutils x86_64 0.170-4.el7 base 282 k elfutils-default-yama-scope noarch 0.170-4.el7 base 31 k elfutils-libelf x86_64 0.170-4.el7 base 195 k elfutils-libs x86_64 0.170-4.el7 base 267 k expat x86_64 2.1.0-10.el7_3 base 81 k file x86_64 5.11-33.el7 base 57 k file-libs x86_64 5.11-33.el7 base 340 k filesystem x86_64 3.2-25.el7 base 1.0 M gdb x86_64 7.6.1-110.el7 base 2.4 M gdbm x86_64 1.10-8.el7 base 70 k glib2 x86_64 2.54.2-2.el7 base 2.4 M glibc x86_64 2.17-222.el7 base 3.6 M glibc-common x86_64 2.17-222.el7 base 11 M glibc-devel x86_64 2.17-222.el7 base 1.1 M glibc-headers x86_64 2.17-222.el7 base 678 k gmp x86_64 1:6.0.0-15.el7 base 281 k gnupg2 x86_64 2.0.22-5.el7_5 updates 1.5 M groff-base x86_64 1.22.2-8.el7 base 942 k hardlink x86_64 1:1.0-19.el7 base 14 k kernel-headers x86_64 3.10.0-862.14.4.el7 updates 7.1 M keyutils-libs x86_64 1.5.8-3.el7 base 25 k kmod x86_64 20-21.el7 base 121 k kmod-libs x86_64 20-21.el7 base 50 k kpartx x86_64 0.4.9-119.el7_5.1 updates 76 k krb5-libs x86_64 1.15.1-19.el7 updates 747 k libacl x86_64 2.2.51-14.el7 base 27 k libassuan x86_64 2.1.0-3.el7 base 63 k libattr x86_64 2.4.46-13.el7 base 18 k libblkid x86_64 2.23.2-52.el7_5.1 updates 178 k libcap x86_64 2.22-9.el7 base 47 k libcap-ng x86_64 0.7.5-4.el7 base 25 k libcom_err x86_64 1.42.9-12.el7_5 updates 41 k libcurl x86_64 7.29.0-46.el7 base 220 k libdb x86_64 5.3.21-24.el7 base 720 k libdb-utils x86_64 5.3.21-24.el7 base 132 k libffi x86_64 3.0.13-18.el7 base 30 k libgcc x86_64 4.8.5-28.el7_5.1 updates 101 k libgcrypt x86_64 1.5.3-14.el7 base 263 k libgomp x86_64 4.8.5-28.el7_5.1 updates 156 k libgpg-error x86_64 1.12-3.el7 base 87 k libidn x86_64 1.28-4.el7 base 209 k libmount x86_64 2.23.2-52.el7_5.1 updates 180 k libmpc x86_64 1.0.1-3.el7 base 51 k libpwquality x86_64 1.2.3-5.el7 base 85 k libselinux x86_64 2.5-12.el7 base 162 k libsemanage x86_64 2.5-11.el7 base 150 k libsepol x86_64 2.5-8.1.el7 base 297 k libssh2 x86_64 1.4.3-10.el7_2.1 base 134 k libstdc++ x86_64 4.8.5-28.el7_5.1 updates 303 k libstdc++-devel x86_64 4.8.5-28.el7_5.1 updates 1.5 M libtasn1 x86_64 4.10-1.el7 base 320 k libuser x86_64 0.60-9.el7 base 400 k libutempter x86_64 1.1.6-4.el7 base 25 k libuuid x86_64 2.23.2-52.el7_5.1 updates 81 k libverto x86_64 0.2.5-4.el7 base 16 k libxml2 x86_64 2.9.1-6.el7_2.3 base 668 k lua x86_64 5.1.4-15.el7 base 201 k lz4 x86_64 1.7.5-2.el7 base 98 k mpfr x86_64 3.1.1-4.el7 base 203 k ncurses x86_64 5.9-14.20130511.el7_4 base 304 k ncurses-base noarch 5.9-14.20130511.el7_4 base 68 k ncurses-libs x86_64 5.9-14.20130511.el7_4 base 316 k nspr x86_64 4.19.0-1.el7_5 updates 127 k nss x86_64 3.36.0-7.el7_5 updates 835 k nss-pem x86_64 1.0.3-4.el7 base 73 k nss-softokn x86_64 3.36.0-5.el7_5 updates 315 k nss-softokn-freebl x86_64 3.36.0-5.el7_5 updates 222 k nss-sysinit x86_64 3.36.0-7.el7_5 updates 62 k nss-tools x86_64 3.36.0-7.el7_5 updates 515 k nss-util x86_64 3.36.0-1.el7_5 updates 78 k openldap x86_64 2.4.44-15.el7_5 updates 355 k openssl-libs x86_64 1:1.0.2k-12.el7 base 1.2 M p11-kit x86_64 0.23.5-3.el7 base 252 k p11-kit-trust x86_64 0.23.5-3.el7 base 129 k pam x86_64 1.1.8-22.el7 base 720 k pcre x86_64 8.32-17.el7 base 422 k perl x86_64 4:5.16.3-292.el7 base 8.0 M perl-Carp noarch 1.26-244.el7 base 19 k perl-Encode x86_64 2.51-7.el7 base 1.5 M perl-Exporter noarch 5.68-3.el7 base 28 k perl-File-Path noarch 2.09-2.el7 base 26 k perl-File-Temp noarch 0.23.01-3.el7 base 56 k perl-Filter x86_64 1.49-3.el7 base 76 k perl-Getopt-Long noarch 2.40-3.el7 base 56 k perl-HTTP-Tiny noarch 0.033-3.el7 base 38 k perl-PathTools x86_64 3.40-5.el7 base 82 k perl-Pod-Escapes noarch 1:1.04-292.el7 base 51 k perl-Pod-Perldoc noarch 3.20-4.el7 base 87 k perl-Pod-Simple noarch 1:3.28-4.el7 base 216 k perl-Pod-Usage noarch 1.63-3.el7 base 27 k perl-Scalar-List-Utils x86_64 1.27-248.el7 base 36 k perl-Socket x86_64 2.010-4.el7 base 49 k perl-Storable x86_64 2.45-3.el7 base 77 k perl-Text-ParseWords noarch 3.29-4.el7 base 14 k perl-Thread-Queue noarch 3.02-2.el7 base 17 k perl-Time-HiRes x86_64 4:1.9725-3.el7 base 45 k perl-Time-Local noarch 1.2300-2.el7 base 24 k perl-constant noarch 1.27-2.el7 base 19 k perl-libs x86_64 4:5.16.3-292.el7 base 688 k perl-macros x86_64 4:5.16.3-292.el7 base 43 k perl-parent noarch 1:0.225-244.el7 base 12 k perl-podlators noarch 2.5.1-3.el7 base 112 k perl-srpm-macros noarch 1-8.el7 base 4.6 k perl-threads x86_64 1.87-4.el7 base 49 k perl-threads-shared x86_64 1.43-6.el7 base 39 k pinentry x86_64 0.8.1-17.el7 base 73 k pkgconfig x86_64 1:0.27.1-4.el7 base 54 k popt x86_64 1.13-16.el7 base 42 k procps-ng x86_64 3.3.10-17.el7_5.2 updates 290 k pth x86_64 2.0.7-23.el7 base 89 k python-libs x86_64 2.7.5-69.el7_5 updates 5.6 M python-rpm-macros noarch 3-22.el7 epel 7.5 k python-srpm-macros noarch 3-22.el7 epel 7.0 k python2-rpm-macros noarch 3-22.el7 epel 6.3 k qrencode-libs x86_64 3.4.1-3.el7 base 50 k readline x86_64 6.2-10.el7 base 193 k rpm x86_64 4.11.3-32.el7 base 1.2 M rpm-build-libs x86_64 4.11.3-32.el7 base 105 k rpm-libs x86_64 4.11.3-32.el7 base 276 k setup noarch 2.8.71-9.el7 base 166 k shared-mime-info x86_64 1.8-4.el7 base 312 k sqlite x86_64 3.7.17-8.el7 base 393 k systemd x86_64 219-57.el7_5.3 updates 5.0 M systemd-libs x86_64 219-57.el7_5.3 updates 402 k tzdata noarch 2018f-2.el7 updates 484 k ustr x86_64 1.0.4-16.el7 base 92 k xz-libs x86_64 5.2.2-1.el7 base 103 k zip x86_64 3.0-11.el7 base 260 k zlib x86_64 1.2.7-17.el7 base 90 k Transaction Summary ================================================================================ Install 25 Packages (+149 Dependent packages) Total download size: 128 M Installed size: 460 M Downloading packages: warning: /var/lib/mock/830446-epel-7-x86_64-1543328091.598321/root/var/cache/yum/base/packages/basesystem-10.0-7.el7.centos.noarch.rpm: Header V3 RSA/SHA256 Signature, key ID f4a80eb5: NOKEY Public key for basesystem-10.0-7.el7.centos.noarch.rpm is not installed (1/174): basesystem-10.0-7.el7.centos.noarch.rpm | 5.0 kB 00:00 Public key for audit-libs-2.8.1-3.el7_5.1.x86_64.rpm is not installed (2/174): audit-libs-2.8.1-3.el7_5.1.x86_64.rpm | 99 kB 00:00 (3/174): acl-2.2.51-14.el7.x86_64.rpm | 81 kB 00:00 (4/174): bzip2-1.0.6-13.el7.x86_64.rpm | 52 kB 00:00 (5/174): bzip2-libs-1.0.6-13.el7.x86_64.rpm | 40 kB 00:00 (6/174): ca-certificates-2018.2.22-70.0.el7_5.noarch.rpm | 392 kB 00:00 (7/174): centos-release-7-5.1804.5.el7.centos.x86_64.rpm | 25 kB 00:00 (8/174): binutils-2.27-28.base.el7_5.1.x86_64.rpm | 5.9 MB 00:00 (9/174): chkconfig-1.7.4-1.el7.x86_64.rpm | 181 kB 00:00 (10/174): bash-4.2.46-30.el7.x86_64.rpm | 1.0 MB 00:00 (11/174): cpp-4.8.5-28.el7_5.1.x86_64.rpm | 5.9 MB 00:00 (12/174): cpio-2.11-27.el7.x86_64.rpm | 211 kB 00:00 (13/174): cracklib-2.9.0-11.el7.x86_64.rpm | 80 kB 00:00 (14/174): coreutils-8.22-21.el7.x86_64.rpm | 3.3 MB 00:01 (15/174): cracklib-dicts-2.9.0-11.el7.x86_64.rpm | 3.6 MB 00:01 (16/174): cryptsetup-libs-1.7.4-4.el7.x86_64.rpm | 223 kB 00:01 (17/174): curl-7.29.0-46.el7.x86_64.rpm | 268 kB 00:00 (18/174): dbus-1.10.24-7.el7.x86_64.rpm | 245 kB 00:00 (19/174): dbus-libs-1.10.24-7.el7.x86_64.rpm | 169 kB 00:00 (20/174): cyrus-sasl-lib-2.1.26-23.el7.x86_64.rpm | 155 kB 00:00 (21/174): device-mapper-1.02.146-4.el7.x86_64.rpm | 289 kB 00:00 (22/174): dracut-033-535.el7_5.1.x86_64.rpm | 325 kB 00:00 (23/174): device-mapper-libs-1.02.146-4.el7.x86_64.rpm | 316 kB 00:00 (24/174): diffutils-3.3-4.el7.x86_64.rpm | 322 kB 00:00 (25/174): dwz-0.11-3.el7.x86_64.rpm | 99 kB 00:00 (26/174): elfutils-0.170-4.el7.x86_64.rpm | 282 kB 00:00 (27/174): elfutils-default-yama-scope-0.170-4.el7.noarch.rp | 31 kB 00:00 (28/174): elfutils-libelf-0.170-4.el7.x86_64.rpm | 195 kB 00:00 warning: /var/lib/mock/830446-epel-7-x86_64-1543328091.598321/root/var/cache/yum/epel/packages/epel-release-7-11.noarch.rpm: Header V3 RSA/SHA256 Signature, key ID 352c64e5: NOKEY Public key for epel-release-7-11.noarch.rpm is not installed (29/174): epel-release-7-11.noarch.rpm | 15 kB 00:00 (30/174): epel-rpm-macros-7-19.noarch.rpm | 13 kB 00:00 (31/174): expat-2.1.0-10.el7_3.x86_64.rpm | 81 kB 00:00 (32/174): file-5.11-33.el7.x86_64.rpm | 57 kB 00:00 (33/174): elfutils-libs-0.170-4.el7.x86_64.rpm | 267 kB 00:00 (34/174): file-libs-5.11-33.el7.x86_64.rpm | 340 kB 00:00 (35/174): findutils-4.5.11-5.el7.x86_64.rpm | 559 kB 00:00 (36/174): filesystem-3.2-25.el7.x86_64.rpm | 1.0 MB 00:00 (37/174): gawk-4.0.2-4.el7_3.1.x86_64.rpm | 874 kB 00:00 (38/174): gdbm-1.10-8.el7.x86_64.rpm | 70 kB 00:00 (39/174): gcc-c++-4.8.5-28.el7_5.1.x86_64.rpm | 7.2 MB 00:00 (40/174): gcc-4.8.5-28.el7_5.1.x86_64.rpm | 16 MB 00:00 (41/174): gdb-7.6.1-110.el7.x86_64.rpm | 2.4 MB 00:01 (42/174): glib2-2.54.2-2.el7.x86_64.rpm | 2.4 MB 00:01 (43/174): glibc-2.17-222.el7.x86_64.rpm | 3.6 MB 00:01 (44/174): glibc-devel-2.17-222.el7.x86_64.rpm | 1.1 MB 00:00 (45/174): glibc-headers-2.17-222.el7.x86_64.rpm | 678 kB 00:00 (46/174): gnupg2-2.0.22-5.el7_5.x86_64.rpm | 1.5 MB 00:00 (47/174): gmp-6.0.0-15.el7.x86_64.rpm | 281 kB 00:00 (48/174): grep-2.20-3.el7.x86_64.rpm | 344 kB 00:00 (49/174): groff-base-1.22.2-8.el7.x86_64.rpm | 942 kB 00:00 (50/174): gzip-1.5-10.el7.x86_64.rpm | 130 kB 00:00 (51/174): hardlink-1.0-19.el7.x86_64.rpm | 14 kB 00:00 (52/174): kernel-headers-3.10.0-862.14.4.el7.x86_64.rpm | 7.1 MB 00:00 (53/174): info-5.1-5.el7.x86_64.rpm | 233 kB 00:00 (54/174): keyutils-libs-1.5.8-3.el7.x86_64.rpm | 25 kB 00:00 (55/174): kmod-20-21.el7.x86_64.rpm | 121 kB 00:00 (56/174): kpartx-0.4.9-119.el7_5.1.x86_64.rpm | 76 kB 00:00 (57/174): kmod-libs-20-21.el7.x86_64.rpm | 50 kB 00:00 (58/174): libacl-2.2.51-14.el7.x86_64.rpm | 27 kB 00:00 (59/174): krb5-libs-1.15.1-19.el7.x86_64.rpm | 747 kB 00:00 (60/174): libassuan-2.1.0-3.el7.x86_64.rpm | 63 kB 00:00 (61/174): libblkid-2.23.2-52.el7_5.1.x86_64.rpm | 178 kB 00:00 (62/174): libattr-2.4.46-13.el7.x86_64.rpm | 18 kB 00:00 (63/174): libcap-2.22-9.el7.x86_64.rpm | 47 kB 00:00 (64/174): libcom_err-1.42.9-12.el7_5.x86_64.rpm | 41 kB 00:00 (65/174): libcap-ng-0.7.5-4.el7.x86_64.rpm | 25 kB 00:00 (66/174): glibc-common-2.17-222.el7.x86_64.rpm | 11 MB 00:05 (67/174): libcurl-7.29.0-46.el7.x86_64.rpm | 220 kB 00:00 (68/174): libdb-utils-5.3.21-24.el7.x86_64.rpm | 132 kB 00:00 (69/174): libffi-3.0.13-18.el7.x86_64.rpm | 30 kB 00:00 (70/174): libgcc-4.8.5-28.el7_5.1.x86_64.rpm | 101 kB 00:00 (71/174): libdb-5.3.21-24.el7.x86_64.rpm | 720 kB 00:00 (72/174): libgomp-4.8.5-28.el7_5.1.x86_64.rpm | 156 kB 00:00 (73/174): libgpg-error-1.12-3.el7.x86_64.rpm | 87 kB 00:00 (74/174): libmount-2.23.2-52.el7_5.1.x86_64.rpm | 180 kB 00:00 (75/174): libidn-1.28-4.el7.x86_64.rpm | 209 kB 00:00 (76/174): libmpc-1.0.1-3.el7.x86_64.rpm | 51 kB 00:00 (77/174): libgcrypt-1.5.3-14.el7.x86_64.rpm | 263 kB 00:01 (78/174): libpwquality-1.2.3-5.el7.x86_64.rpm | 85 kB 00:00 (79/174): libsemanage-2.5-11.el7.x86_64.rpm | 150 kB 00:00 (80/174): libstdc++-4.8.5-28.el7_5.1.x86_64.rpm | 303 kB 00:00 (81/174): libsepol-2.5-8.1.el7.x86_64.rpm | 297 kB 00:00 (82/174): libselinux-2.5-12.el7.x86_64.rpm | 162 kB 00:00 (83/174): libtasn1-4.10-1.el7.x86_64.rpm | 320 kB 00:00 (84/174): libuuid-2.23.2-52.el7_5.1.x86_64.rpm | 81 kB 00:00 (85/174): libverto-0.2.5-4.el7.x86_64.rpm | 16 kB 00:00 (86/174): libutempter-1.1.6-4.el7.x86_64.rpm | 25 kB 00:00 (87/174): libstdc++-devel-4.8.5-28.el7_5.1.x86_64.rpm | 1.5 MB 00:00 (88/174): libssh2-1.4.3-10.el7_2.1.x86_64.rpm | 134 kB 00:00 (89/174): libxml2-2.9.1-6.el7_2.3.x86_64.rpm | 668 kB 00:00 (90/174): lz4-1.7.5-2.el7.x86_64.rpm | 98 kB 00:00 (91/174): mpfr-3.1.1-4.el7.x86_64.rpm | 203 kB 00:00 (92/174): ncurses-base-5.9-14.20130511.el7_4.noarch.rpm | 68 kB 00:00 (93/174): ncurses-libs-5.9-14.20130511.el7_4.x86_64.rpm | 316 kB 00:00 (94/174): ncurses-5.9-14.20130511.el7_4.x86_64.rpm | 304 kB 00:00 (95/174): libuser-0.60-9.el7.x86_64.rpm | 400 kB 00:00 (96/174): nspr-4.19.0-1.el7_5.x86_64.rpm | 127 kB 00:00 (97/174): nss-softokn-3.36.0-5.el7_5.x86_64.rpm | 315 kB 00:00 (98/174): nss-softokn-freebl-3.36.0-5.el7_5.x86_64.rpm | 222 kB 00:00 (99/174): nss-pem-1.0.3-4.el7.x86_64.rpm | 73 kB 00:00 (100/174): nss-sysinit-3.36.0-7.el7_5.x86_64.rpm | 62 kB 00:00 (101/174): nss-tools-3.36.0-7.el7_5.x86_64.rpm | 515 kB 00:00 (102/174): nss-util-3.36.0-1.el7_5.x86_64.rpm | 78 kB 00:00 (103/174): openldap-2.4.44-15.el7_5.x86_64.rpm | 355 kB 00:00 (104/174): lua-5.1.4-15.el7.x86_64.rpm | 201 kB 00:00 (105/174): p11-kit-0.23.5-3.el7.x86_64.rpm | 252 kB 00:00 (106/174): make-3.82-23.el7.x86_64.rpm | 420 kB 00:00 (107/174): patch-2.7.1-10.el7_5.x86_64.rpm | 110 kB 00:00 (108/174): nss-3.36.0-7.el7_5.x86_64.rpm | 835 kB 00:00 (109/174): pam-1.1.8-22.el7.x86_64.rpm | 720 kB 00:00 (110/174): perl-Carp-1.26-244.el7.noarch.rpm | 19 kB 00:00 (111/174): perl-Encode-2.51-7.el7.x86_64.rpm | 1.5 MB 00:00 (112/174): perl-Exporter-5.68-3.el7.noarch.rpm | 28 kB 00:00 (113/174): perl-File-Path-2.09-2.el7.noarch.rpm | 26 kB 00:00 (114/174): pcre-8.32-17.el7.x86_64.rpm | 422 kB 00:00 (115/174): perl-File-Temp-0.23.01-3.el7.noarch.rpm | 56 kB 00:00 (116/174): perl-Getopt-Long-2.40-3.el7.noarch.rpm | 56 kB 00:00 (117/174): perl-HTTP-Tiny-0.033-3.el7.noarch.rpm | 38 kB 00:00 (118/174): perl-PathTools-3.40-5.el7.x86_64.rpm | 82 kB 00:00 (119/174): p11-kit-trust-0.23.5-3.el7.x86_64.rpm | 129 kB 00:00 (120/174): perl-Pod-Escapes-1.04-292.el7.noarch.rpm | 51 kB 00:00 (121/174): openssl-libs-1.0.2k-12.el7.x86_64.rpm | 1.2 MB 00:00 (122/174): perl-Pod-Perldoc-3.20-4.el7.noarch.rpm | 87 kB 00:00 (123/174): perl-Filter-1.49-3.el7.x86_64.rpm | 76 kB 00:00 (124/174): perl-Pod-Simple-3.28-4.el7.noarch.rpm | 216 kB 00:00 (125/174): perl-Scalar-List-Utils-1.27-248.el7.x86_64.rpm | 36 kB 00:00 (126/174): perl-Socket-2.010-4.el7.x86_64.rpm | 49 kB 00:00 (127/174): perl-Pod-Usage-1.63-3.el7.noarch.rpm | 27 kB 00:00 (128/174): perl-Storable-2.45-3.el7.x86_64.rpm | 77 kB 00:00 (129/174): perl-Text-ParseWords-3.29-4.el7.noarch.rpm | 14 kB 00:00 (130/174): perl-Thread-Queue-3.02-2.el7.noarch.rpm | 17 kB 00:00 (131/174): perl-Time-HiRes-1.9725-3.el7.x86_64.rpm | 45 kB 00:00 (132/174): perl-Time-Local-1.2300-2.el7.noarch.rpm | 24 kB 00:00 (133/174): perl-constant-1.27-2.el7.noarch.rpm | 19 kB 00:00 (134/174): perl-macros-5.16.3-292.el7.x86_64.rpm | 43 kB 00:00 (135/174): perl-libs-5.16.3-292.el7.x86_64.rpm | 688 kB 00:00 (136/174): perl-parent-0.225-244.el7.noarch.rpm | 12 kB 00:00 (137/174): perl-podlators-2.5.1-3.el7.noarch.rpm | 112 kB 00:00 (138/174): perl-srpm-macros-1-8.el7.noarch.rpm | 4.6 kB 00:00 (139/174): perl-threads-1.87-4.el7.x86_64.rpm | 49 kB 00:00 (140/174): perl-threads-shared-1.43-6.el7.x86_64.rpm | 39 kB 00:00 (141/174): pinentry-0.8.1-17.el7.x86_64.rpm | 73 kB 00:00 (142/174): pkgconfig-0.27.1-4.el7.x86_64.rpm | 54 kB 00:00 (143/174): popt-1.13-16.el7.x86_64.rpm | 42 kB 00:00 (144/174): pth-2.0.7-23.el7.x86_64.rpm | 89 kB 00:00 (145/174): python-rpm-macros-3-22.el7.noarch.rpm | 7.5 kB 00:00 (146/174): python2-rpm-macros-3-22.el7.noarch.rpm | 6.3 kB 00:00 (147/174): procps-ng-3.3.10-17.el7_5.2.x86_64.rpm | 290 kB 00:00 (148/174): qrencode-libs-3.4.1-3.el7.x86_64.rpm | 50 kB 00:00 (149/174): python-srpm-macros-3-22.el7.noarch.rpm | 7.0 kB 00:00 (150/174): redhat-rpm-config-9.1.0-80.el7.centos.noarch.rpm | 79 kB 00:00 (151/174): python-libs-2.7.5-69.el7_5.x86_64.rpm | 5.6 MB 00:00 (152/174): rpm-4.11.3-32.el7.x86_64.rpm | 1.2 MB 00:00 (153/174): rpm-build-4.11.3-32.el7.x86_64.rpm | 147 kB 00:00 (154/174): readline-6.2-10.el7.x86_64.rpm | 193 kB 00:00 (155/174): rpm-build-libs-4.11.3-32.el7.x86_64.rpm | 105 kB 00:00 (156/174): sed-4.2.2-5.el7.x86_64.rpm | 231 kB 00:00 (157/174): perl-5.16.3-292.el7.x86_64.rpm | 8.0 MB 00:02 (158/174): rpm-libs-4.11.3-32.el7.x86_64.rpm | 276 kB 00:00 (159/174): setup-2.8.71-9.el7.noarch.rpm | 166 kB 00:00 (160/174): shadow-utils-4.1.5.1-24.el7.x86_64.rpm | 1.1 MB 00:00 (161/174): sqlite-3.7.17-8.el7.x86_64.rpm | 393 kB 00:00 (162/174): systemd-219-57.el7_5.3.x86_64.rpm | 5.0 MB 00:00 (163/174): tar-1.26-34.el7.x86_64.rpm | 845 kB 00:00 (164/174): tzdata-2018f-2.el7.noarch.rpm | 484 kB 00:00 (165/174): unzip-6.0-19.el7.x86_64.rpm | 170 kB 00:00 (166/174): ustr-1.0.4-16.el7.x86_64.rpm | 92 kB 00:00 (167/174): systemd-libs-219-57.el7_5.3.x86_64.rpm | 402 kB 00:00 (168/174): util-linux-2.23.2-52.el7_5.1.x86_64.rpm | 2.0 MB 00:00 (169/174): which-2.20-7.el7.x86_64.rpm | 41 kB 00:00 (170/174): shared-mime-info-1.8-4.el7.x86_64.rpm | 312 kB 00:00 (171/174): xz-5.2.2-1.el7.x86_64.rpm | 229 kB 00:00 (172/174): xz-libs-5.2.2-1.el7.x86_64.rpm | 103 kB 00:00 (173/174): zip-3.0-11.el7.x86_64.rpm | 260 kB 00:00 (174/174): zlib-1.2.7-17.el7.x86_64.rpm | 90 kB 00:00 -------------------------------------------------------------------------------- Total 7.2 MB/s | 128 MB 00:17 Retrieving key from file:///usr/share/distribution-gpg-keys/centos/RPM-GPG-KEY-CentOS-7 Importing GPG key 0xF4A80EB5: Userid : "CentOS-7 Key (CentOS 7 Official Signing Key) " Fingerprint: 6341 ab27 53d7 8a78 a7c2 7bb1 24c6 a8a7 f4a8 0eb5 From : /usr/share/distribution-gpg-keys/centos/RPM-GPG-KEY-CentOS-7 Retrieving key from file:///usr/share/distribution-gpg-keys/epel/RPM-GPG-KEY-EPEL-7 Importing GPG key 0x352C64E5: Userid : "Fedora EPEL (7) " Fingerprint: 91e9 7d7c 4a5e 96f1 7f3e 888f 6a2f aea2 352c 64e5 From : /usr/share/distribution-gpg-keys/epel/RPM-GPG-KEY-EPEL-7 Running transaction check Running transaction test Transaction test succeeded Running transaction Installing : libgcc-4.8.5-28.el7_5.1.x86_64 1/174 Installing : python-srpm-macros-3-22.el7.noarch 2/174 Installing : python-rpm-macros-3-22.el7.noarch 3/174 Installing : python2-rpm-macros-3-22.el7.noarch 4/174 Installing : tzdata-2018f-2.el7.noarch 5/174 Installing : ncurses-base-5.9-14.20130511.el7_4.noarch 6/174 Installing : chkconfig-1.7.4-1.el7.x86_64 7/174 Installing : glibc-common-2.17-222.el7.x86_64 8/174 Installing : nss-softokn-freebl-3.36.0-5.el7_5.x86_64 9/174 Installing : bash-4.2.46-30.el7.x86_64 10/174 Installing : ncurses-5.9-14.20130511.el7_4.x86_64 11/174 Installing : setup-2.8.71-9.el7.noarch 12/174 warning: /etc/hosts created as /etc/hosts.rpmnew Installing : filesystem-3.2-25.el7.x86_64 13/174 Installing : basesystem-10.0-7.el7.centos.noarch 14/174 Installing : glibc-2.17-222.el7.x86_64 15/174 Installing : zlib-1.2.7-17.el7.x86_64 16/174 Installing : nspr-4.19.0-1.el7_5.x86_64 17/174 Installing : nss-util-3.36.0-1.el7_5.x86_64 18/174 Installing : libstdc++-4.8.5-28.el7_5.1.x86_64 19/174 Installing : ncurses-libs-5.9-14.20130511.el7_4.x86_64 20/174 Installing : info-5.1-5.el7.x86_64 21/174 Installing : 1:gmp-6.0.0-15.el7.x86_64 22/174 Installing : popt-1.13-16.el7.x86_64 23/174 Installing : libattr-2.4.46-13.el7.x86_64 24/174 Installing : libacl-2.2.51-14.el7.x86_64 25/174 Installing : libcap-2.22-9.el7.x86_64 26/174 Installing : libcom_err-1.42.9-12.el7_5.x86_64 27/174 Installing : libffi-3.0.13-18.el7.x86_64 28/174 Installing : libsepol-2.5-8.1.el7.x86_64 29/174 Installing : gawk-4.0.2-4.el7_3.1.x86_64 30/174 Installing : pcre-8.32-17.el7.x86_64 31/174 Installing : libselinux-2.5-12.el7.x86_64 32/174 Installing : sed-4.2.2-5.el7.x86_64 33/174 Installing : grep-2.20-3.el7.x86_64 34/174 Installing : p11-kit-0.23.5-3.el7.x86_64 35/174 Installing : libverto-0.2.5-4.el7.x86_64 36/174 Installing : libtasn1-4.10-1.el7.x86_64 37/174 Installing : p11-kit-trust-0.23.5-3.el7.x86_64 38/174 Installing : ca-certificates-2018.2.22-70.0.el7_5.noarch 39/174 Installing : keyutils-libs-1.5.8-3.el7.x86_64 40/174 Installing : centos-release-7-5.1804.5.el7.centos.x86_64 41/174 Installing : coreutils-8.22-21.el7.x86_64 42/174 Installing : 1:openssl-libs-1.0.2k-12.el7.x86_64 43/174 Installing : krb5-libs-1.15.1-19.el7.x86_64 44/174 Installing : bzip2-libs-1.0.6-13.el7.x86_64 45/174 Installing : xz-libs-5.2.2-1.el7.x86_64 46/174 Installing : elfutils-libelf-0.170-4.el7.x86_64 47/174 Installing : libdb-5.3.21-24.el7.x86_64 48/174 Installing : readline-6.2-10.el7.x86_64 49/174 Installing : libgpg-error-1.12-3.el7.x86_64 50/174 Installing : libgcrypt-1.5.3-14.el7.x86_64 51/174 Installing : lua-5.1.4-15.el7.x86_64 52/174 Installing : gzip-1.5-10.el7.x86_64 53/174 Installing : mpfr-3.1.1-4.el7.x86_64 54/174 Installing : libuuid-2.23.2-52.el7_5.1.x86_64 55/174 Installing : libblkid-2.23.2-52.el7_5.1.x86_64 56/174 Installing : libmount-2.23.2-52.el7_5.1.x86_64 57/174 Installing : libmpc-1.0.1-3.el7.x86_64 58/174 Installing : cracklib-2.9.0-11.el7.x86_64 59/174 Installing : xz-5.2.2-1.el7.x86_64 60/174 Installing : binutils-2.27-28.base.el7_5.1.x86_64 61/174 Installing : 1:findutils-4.5.11-5.el7.x86_64 62/174 Installing : cpio-2.11-27.el7.x86_64 63/174 Installing : diffutils-3.3-4.el7.x86_64 64/174 Installing : file-libs-5.11-33.el7.x86_64 65/174 Installing : expat-2.1.0-10.el7_3.x86_64 66/174 Installing : libcap-ng-0.7.5-4.el7.x86_64 67/174 Installing : audit-libs-2.8.1-3.el7_5.1.x86_64 68/174 Installing : cracklib-dicts-2.9.0-11.el7.x86_64 69/174 Installing : libpwquality-1.2.3-5.el7.x86_64 70/174 Installing : pam-1.1.8-22.el7.x86_64 71/174 Installing : sqlite-3.7.17-8.el7.x86_64 72/174 Installing : nss-softokn-3.36.0-5.el7_5.x86_64 73/174 Installing : nss-pem-1.0.3-4.el7.x86_64 74/174 Installing : nss-sysinit-3.36.0-7.el7_5.x86_64 75/174 Installing : nss-3.36.0-7.el7_5.x86_64 76/174 Installing : 2:tar-1.26-34.el7.x86_64 77/174 Installing : lz4-1.7.5-2.el7.x86_64 78/174 Installing : gdbm-1.10-8.el7.x86_64 79/174 Installing : python-libs-2.7.5-69.el7_5.x86_64 80/174 Installing : gdb-7.6.1-110.el7.x86_64 81/174 Installing : nss-tools-3.36.0-7.el7_5.x86_64 82/174 Installing : file-5.11-33.el7.x86_64 83/174 Installing : cpp-4.8.5-28.el7_5.1.x86_64 84/174 Installing : libassuan-2.1.0-3.el7.x86_64 85/174 Installing : libdb-utils-5.3.21-24.el7.x86_64 86/174 Installing : cyrus-sasl-lib-2.1.26-23.el7.x86_64 87/174 Installing : dwz-0.11-3.el7.x86_64 88/174 Installing : libxml2-2.9.1-6.el7_2.3.x86_64 89/174 Installing : glib2-2.54.2-2.el7.x86_64 90/174 Installing : shared-mime-info-1.8-4.el7.x86_64 91/174 Installing : 1:pkgconfig-0.27.1-4.el7.x86_64 92/174 Installing : kmod-libs-20-21.el7.x86_64 93/174 Installing : bzip2-1.0.6-13.el7.x86_64 94/174 Installing : unzip-6.0-19.el7.x86_64 95/174 Installing : zip-3.0-11.el7.x86_64 96/174 Installing : libssh2-1.4.3-10.el7_2.1.x86_64 97/174 Installing : groff-base-1.22.2-8.el7.x86_64 98/174 Installing : 1:perl-parent-0.225-244.el7.noarch 99/174 Installing : perl-HTTP-Tiny-0.033-3.el7.noarch 100/174 Installing : perl-podlators-2.5.1-3.el7.noarch 101/174 Installing : perl-Pod-Perldoc-3.20-4.el7.noarch 102/174 Installing : 1:perl-Pod-Escapes-1.04-292.el7.noarch 103/174 Installing : perl-Text-ParseWords-3.29-4.el7.noarch 104/174 Installing : perl-Encode-2.51-7.el7.x86_64 105/174 Installing : perl-Pod-Usage-1.63-3.el7.noarch 106/174 Installing : 4:perl-libs-5.16.3-292.el7.x86_64 107/174 Installing : 4:perl-macros-5.16.3-292.el7.x86_64 108/174 Installing : perl-Socket-2.010-4.el7.x86_64 109/174 Installing : 4:perl-Time-HiRes-1.9725-3.el7.x86_64 110/174 Installing : perl-threads-1.87-4.el7.x86_64 111/174 Installing : perl-Storable-2.45-3.el7.x86_64 112/174 Installing : perl-Carp-1.26-244.el7.noarch 113/174 Installing : perl-Filter-1.49-3.el7.x86_64 114/174 Installing : perl-Exporter-5.68-3.el7.noarch 115/174 Installing : perl-constant-1.27-2.el7.noarch 116/174 Installing : perl-Time-Local-1.2300-2.el7.noarch 117/174 Installing : perl-threads-shared-1.43-6.el7.x86_64 118/174 Installing : perl-File-Temp-0.23.01-3.el7.noarch 119/174 Installing : perl-File-Path-2.09-2.el7.noarch 120/174 Installing : perl-PathTools-3.40-5.el7.x86_64 121/174 Installing : perl-Scalar-List-Utils-1.27-248.el7.x86_64 122/174 Installing : 1:perl-Pod-Simple-3.28-4.el7.noarch 123/174 Installing : perl-Getopt-Long-2.40-3.el7.noarch 124/174 Installing : 4:perl-5.16.3-292.el7.x86_64 125/174 Installing : perl-Thread-Queue-3.02-2.el7.noarch 126/174 Installing : patch-2.7.1-10.el7_5.x86_64 127/174 Installing : acl-2.2.51-14.el7.x86_64 128/174 Installing : libgomp-4.8.5-28.el7_5.1.x86_64 129/174 Installing : libidn-1.28-4.el7.x86_64 130/174 Installing : libcurl-7.29.0-46.el7.x86_64 131/174 Installing : curl-7.29.0-46.el7.x86_64 132/174 Installing : rpm-libs-4.11.3-32.el7.x86_64 133/174 Installing : rpm-4.11.3-32.el7.x86_64 134/174 Installing : openldap-2.4.44-15.el7_5.x86_64 135/174 Installing : libuser-0.60-9.el7.x86_64 136/174 Installing : pinentry-0.8.1-17.el7.x86_64 137/174 Installing : libstdc++-devel-4.8.5-28.el7_5.1.x86_64 138/174 Installing : pth-2.0.7-23.el7.x86_64 139/174 Installing : gnupg2-2.0.22-5.el7_5.x86_64 140/174 Installing : rpm-build-libs-4.11.3-32.el7.x86_64 141/174 Installing : ustr-1.0.4-16.el7.x86_64 142/174 Installing : libsemanage-2.5-11.el7.x86_64 143/174 Installing : 2:shadow-utils-4.1.5.1-24.el7.x86_64 144/174 Installing : libutempter-1.1.6-4.el7.x86_64 145/174 Installing : 1:hardlink-1.0-19.el7.x86_64 146/174 Installing : qrencode-libs-3.4.1-3.el7.x86_64 147/174 Installing : kpartx-0.4.9-119.el7_5.1.x86_64 148/174 Installing : 7:device-mapper-1.02.146-4.el7.x86_64 149/174 Installing : util-linux-2.23.2-52.el7_5.1.x86_64 150/174 Installing : procps-ng-3.3.10-17.el7_5.2.x86_64 151/174 Installing : 7:device-mapper-libs-1.02.146-4.el7.x86_64 152/174 Installing : cryptsetup-libs-1.7.4-4.el7.x86_64 153/174 Installing : dracut-033-535.el7_5.1.x86_64 154/174 Installing : kmod-20-21.el7.x86_64 155/174 Installing : elfutils-libs-0.170-4.el7.x86_64 156/174 Installing : systemd-libs-219-57.el7_5.3.x86_64 157/174 Installing : 1:dbus-libs-1.10.24-7.el7.x86_64 158/174 Installing : systemd-219-57.el7_5.3.x86_64 159/174 Running in chroot, ignoring request. Installing : 1:dbus-1.10.24-7.el7.x86_64 160/174 Installing : elfutils-default-yama-scope-0.170-4.el7.noarch 161/174 Installing : elfutils-0.170-4.el7.x86_64 162/174 Installing : perl-srpm-macros-1-8.el7.noarch 163/174 Installing : redhat-rpm-config-9.1.0-80.el7.centos.noarch 164/174 Installing : kernel-headers-3.10.0-862.14.4.el7.x86_64 165/174 Installing : glibc-headers-2.17-222.el7.x86_64 166/174 Installing : glibc-devel-2.17-222.el7.x86_64 167/174 Installing : gcc-4.8.5-28.el7_5.1.x86_64 168/174 Installing : gcc-c++-4.8.5-28.el7_5.1.x86_64 169/174 Installing : rpm-build-4.11.3-32.el7.x86_64 170/174 Installing : epel-release-7-11.noarch 171/174 Installing : epel-rpm-macros-7-19.noarch 172/174 Installing : which-2.20-7.el7.x86_64 173/174 Installing : 1:make-3.82-23.el7.x86_64 174/174 Verifying : perl-HTTP-Tiny-0.033-3.el7.noarch 1/174 Verifying : 1:pkgconfig-0.27.1-4.el7.x86_64 2/174 Verifying : glibc-devel-2.17-222.el7.x86_64 3/174 Verifying : pcre-8.32-17.el7.x86_64 4/174 Verifying : nss-tools-3.36.0-7.el7_5.x86_64 5/174 Verifying : libsemanage-2.5-11.el7.x86_64 6/174 Verifying : acl-2.2.51-14.el7.x86_64 7/174 Verifying : pth-2.0.7-23.el7.x86_64 8/174 Verifying : libgomp-4.8.5-28.el7_5.1.x86_64 9/174 Verifying : epel-release-7-11.noarch 10/174 Verifying : which-2.20-7.el7.x86_64 11/174 Verifying : gcc-4.8.5-28.el7_5.1.x86_64 12/174 Verifying : groff-base-1.22.2-8.el7.x86_64 13/174 Verifying : perl-File-Temp-0.23.01-3.el7.noarch 14/174 Verifying : python-rpm-macros-3-22.el7.noarch 15/174 Verifying : nss-pem-1.0.3-4.el7.x86_64 16/174 Verifying : file-libs-5.11-33.el7.x86_64 17/174 Verifying : perl-Socket-2.010-4.el7.x86_64 18/174 Verifying : p11-kit-0.23.5-3.el7.x86_64 19/174 Verifying : dracut-033-535.el7_5.1.x86_64 20/174 Verifying : 1:make-3.82-23.el7.x86_64 21/174 Verifying : 1:perl-Pod-Escapes-1.04-292.el7.noarch 22/174 Verifying : kernel-headers-3.10.0-862.14.4.el7.x86_64 23/174 Verifying : systemd-libs-219-57.el7_5.3.x86_64 24/174 Verifying : libcom_err-1.42.9-12.el7_5.x86_64 25/174 Verifying : nss-sysinit-3.36.0-7.el7_5.x86_64 26/174 Verifying : cracklib-dicts-2.9.0-11.el7.x86_64 27/174 Verifying : 7:device-mapper-1.02.146-4.el7.x86_64 28/174 Verifying : perl-File-Path-2.09-2.el7.noarch 29/174 Verifying : libselinux-2.5-12.el7.x86_64 30/174 Verifying : libassuan-2.1.0-3.el7.x86_64 31/174 Verifying : gdb-7.6.1-110.el7.x86_64 32/174 Verifying : perl-Text-ParseWords-3.29-4.el7.noarch 33/174 Verifying : chkconfig-1.7.4-1.el7.x86_64 34/174 Verifying : ustr-1.0.4-16.el7.x86_64 35/174 Verifying : lua-5.1.4-15.el7.x86_64 36/174 Verifying : centos-release-7-5.1804.5.el7.centos.x86_64 37/174 Verifying : openldap-2.4.44-15.el7_5.x86_64 38/174 Verifying : libutempter-1.1.6-4.el7.x86_64 39/174 Verifying : 7:device-mapper-libs-1.02.146-4.el7.x86_64 40/174 Verifying : util-linux-2.23.2-52.el7_5.1.x86_64 41/174 Verifying : libffi-3.0.13-18.el7.x86_64 42/174 Verifying : setup-2.8.71-9.el7.noarch 43/174 Verifying : 4:perl-Time-HiRes-1.9725-3.el7.x86_64 44/174 Verifying : ncurses-libs-5.9-14.20130511.el7_4.x86_64 45/174 Verifying : 1:openssl-libs-1.0.2k-12.el7.x86_64 46/174 Verifying : kpartx-0.4.9-119.el7_5.1.x86_64 47/174 Verifying : nss-util-3.36.0-1.el7_5.x86_64 48/174 Verifying : bzip2-1.0.6-13.el7.x86_64 49/174 Verifying : python-srpm-macros-3-22.el7.noarch 50/174 Verifying : basesystem-10.0-7.el7.centos.noarch 51/174 Verifying : libverto-0.2.5-4.el7.x86_64 52/174 Verifying : readline-6.2-10.el7.x86_64 53/174 Verifying : 4:perl-libs-5.16.3-292.el7.x86_64 54/174 Verifying : glibc-2.17-222.el7.x86_64 55/174 Verifying : info-5.1-5.el7.x86_64 56/174 Verifying : libcurl-7.29.0-46.el7.x86_64 57/174 Verifying : unzip-6.0-19.el7.x86_64 58/174 Verifying : libuuid-2.23.2-52.el7_5.1.x86_64 59/174 Verifying : libgcc-4.8.5-28.el7_5.1.x86_64 60/174 Verifying : rpm-build-4.11.3-32.el7.x86_64 61/174 Verifying : bzip2-libs-1.0.6-13.el7.x86_64 62/174 Verifying : lz4-1.7.5-2.el7.x86_64 63/174 Verifying : bash-4.2.46-30.el7.x86_64 64/174 Verifying : 2:shadow-utils-4.1.5.1-24.el7.x86_64 65/174 Verifying : libmpc-1.0.1-3.el7.x86_64 66/174 Verifying : coreutils-8.22-21.el7.x86_64 67/174 Verifying : libsepol-2.5-8.1.el7.x86_64 68/174 Verifying : perl-Pod-Usage-1.63-3.el7.noarch 69/174 Verifying : gcc-c++-4.8.5-28.el7_5.1.x86_64 70/174 Verifying : 4:perl-5.16.3-292.el7.x86_64 71/174 Verifying : perl-Encode-2.51-7.el7.x86_64 72/174 Verifying : nss-softokn-3.36.0-5.el7_5.x86_64 73/174 Verifying : ca-certificates-2018.2.22-70.0.el7_5.noarch 74/174 Verifying : sqlite-3.7.17-8.el7.x86_64 75/174 Verifying : libuser-0.60-9.el7.x86_64 76/174 Verifying : rpm-build-libs-4.11.3-32.el7.x86_64 77/174 Verifying : perl-threads-1.87-4.el7.x86_64 78/174 Verifying : 1:hardlink-1.0-19.el7.x86_64 79/174 Verifying : cracklib-2.9.0-11.el7.x86_64 80/174 Verifying : libgpg-error-1.12-3.el7.x86_64 81/174 Verifying : perl-Getopt-Long-2.40-3.el7.noarch 82/174 Verifying : rpm-4.11.3-32.el7.x86_64 83/174 Verifying : gnupg2-2.0.22-5.el7_5.x86_64 84/174 Verifying : file-5.11-33.el7.x86_64 85/174 Verifying : popt-1.13-16.el7.x86_64 86/174 Verifying : gzip-1.5-10.el7.x86_64 87/174 Verifying : libdb-utils-5.3.21-24.el7.x86_64 88/174 Verifying : curl-7.29.0-46.el7.x86_64 89/174 Verifying : perl-threads-shared-1.43-6.el7.x86_64 90/174 Verifying : perl-Storable-2.45-3.el7.x86_64 91/174 Verifying : qrencode-libs-3.4.1-3.el7.x86_64 92/174 Verifying : 4:perl-macros-5.16.3-292.el7.x86_64 93/174 Verifying : cpio-2.11-27.el7.x86_64 94/174 Verifying : libattr-2.4.46-13.el7.x86_64 95/174 Verifying : libidn-1.28-4.el7.x86_64 96/174 Verifying : gawk-4.0.2-4.el7_3.1.x86_64 97/174 Verifying : 1:perl-parent-0.225-244.el7.noarch 98/174 Verifying : perl-srpm-macros-1-8.el7.noarch 99/174 Verifying : kmod-20-21.el7.x86_64 100/174 Verifying : python-libs-2.7.5-69.el7_5.x86_64 101/174 Verifying : elfutils-0.170-4.el7.x86_64 102/174 Verifying : elfutils-libs-0.170-4.el7.x86_64 103/174 Verifying : redhat-rpm-config-9.1.0-80.el7.centos.noarch 104/174 Verifying : grep-2.20-3.el7.x86_64 105/174 Verifying : libdb-5.3.21-24.el7.x86_64 106/174 Verifying : filesystem-3.2-25.el7.x86_64 107/174 Verifying : perl-Carp-1.26-244.el7.noarch 108/174 Verifying : libssh2-1.4.3-10.el7_2.1.x86_64 109/174 Verifying : 1:dbus-libs-1.10.24-7.el7.x86_64 110/174 Verifying : gdbm-1.10-8.el7.x86_64 111/174 Verifying : cpp-4.8.5-28.el7_5.1.x86_64 112/174 Verifying : systemd-219-57.el7_5.3.x86_64 113/174 Verifying : patch-2.7.1-10.el7_5.x86_64 114/174 Verifying : glibc-common-2.17-222.el7.x86_64 115/174 Verifying : xz-libs-5.2.2-1.el7.x86_64 116/174 Verifying : binutils-2.27-28.base.el7_5.1.x86_64 117/174 Verifying : procps-ng-3.3.10-17.el7_5.2.x86_64 118/174 Verifying : perl-podlators-2.5.1-3.el7.noarch 119/174 Verifying : pam-1.1.8-22.el7.x86_64 120/174 Verifying : audit-libs-2.8.1-3.el7_5.1.x86_64 121/174 Verifying : nss-softokn-freebl-3.36.0-5.el7_5.x86_64 122/174 Verifying : libblkid-2.23.2-52.el7_5.1.x86_64 123/174 Verifying : nspr-4.19.0-1.el7_5.x86_64 124/174 Verifying : mpfr-3.1.1-4.el7.x86_64 125/174 Verifying : perl-Filter-1.49-3.el7.x86_64 126/174 Verifying : dwz-0.11-3.el7.x86_64 127/174 Verifying : ncurses-5.9-14.20130511.el7_4.x86_64 128/174 Verifying : ncurses-base-5.9-14.20130511.el7_4.noarch 129/174 Verifying : expat-2.1.0-10.el7_3.x86_64 130/174 Verifying : elfutils-libelf-0.170-4.el7.x86_64 131/174 Verifying : epel-rpm-macros-7-19.noarch 132/174 Verifying : libtasn1-4.10-1.el7.x86_64 133/174 Verifying : perl-Exporter-5.68-3.el7.noarch 134/174 Verifying : perl-constant-1.27-2.el7.noarch 135/174 Verifying : perl-PathTools-3.40-5.el7.x86_64 136/174 Verifying : glibc-headers-2.17-222.el7.x86_64 137/174 Verifying : keyutils-libs-1.5.8-3.el7.x86_64 138/174 Verifying : pinentry-0.8.1-17.el7.x86_64 139/174 Verifying : nss-3.36.0-7.el7_5.x86_64 140/174 Verifying : cryptsetup-libs-1.7.4-4.el7.x86_64 141/174 Verifying : 1:dbus-1.10.24-7.el7.x86_64 142/174 Verifying : shared-mime-info-1.8-4.el7.x86_64 143/174 Verifying : libstdc++-devel-4.8.5-28.el7_5.1.x86_64 144/174 Verifying : perl-Thread-Queue-3.02-2.el7.noarch 145/174 Verifying : 1:perl-Pod-Simple-3.28-4.el7.noarch 146/174 Verifying : perl-Time-Local-1.2300-2.el7.noarch 147/174 Verifying : zlib-1.2.7-17.el7.x86_64 148/174 Verifying : perl-Pod-Perldoc-3.20-4.el7.noarch 149/174 Verifying : libmount-2.23.2-52.el7_5.1.x86_64 150/174 Verifying : libxml2-2.9.1-6.el7_2.3.x86_64 151/174 Verifying : kmod-libs-20-21.el7.x86_64 152/174 Verifying : cyrus-sasl-lib-2.1.26-23.el7.x86_64 153/174 Verifying : libcap-2.22-9.el7.x86_64 154/174 Verifying : xz-5.2.2-1.el7.x86_64 155/174 Verifying : libcap-ng-0.7.5-4.el7.x86_64 156/174 Verifying : 1:gmp-6.0.0-15.el7.x86_64 157/174 Verifying : libacl-2.2.51-14.el7.x86_64 158/174 Verifying : perl-Scalar-List-Utils-1.27-248.el7.x86_64 159/174 Verifying : p11-kit-trust-0.23.5-3.el7.x86_64 160/174 Verifying : krb5-libs-1.15.1-19.el7.x86_64 161/174 Verifying : libgcrypt-1.5.3-14.el7.x86_64 162/174 Verifying : tzdata-2018f-2.el7.noarch 163/174 Verifying : python2-rpm-macros-3-22.el7.noarch 164/174 Verifying : sed-4.2.2-5.el7.x86_64 165/174 Verifying : elfutils-default-yama-scope-0.170-4.el7.noarch 166/174 Verifying : 1:findutils-4.5.11-5.el7.x86_64 167/174 Verifying : glib2-2.54.2-2.el7.x86_64 168/174 Verifying : 2:tar-1.26-34.el7.x86_64 169/174 Verifying : zip-3.0-11.el7.x86_64 170/174 Verifying : libpwquality-1.2.3-5.el7.x86_64 171/174 Verifying : rpm-libs-4.11.3-32.el7.x86_64 172/174 Verifying : libstdc++-4.8.5-28.el7_5.1.x86_64 173/174 Verifying : diffutils-3.3-4.el7.x86_64 174/174 Installed: bash.x86_64 0:4.2.46-30.el7 bzip2.x86_64 0:1.0.6-13.el7 coreutils.x86_64 0:8.22-21.el7 cpio.x86_64 0:2.11-27.el7 diffutils.x86_64 0:3.3-4.el7 epel-release.noarch 0:7-11 epel-rpm-macros.noarch 0:7-19 findutils.x86_64 1:4.5.11-5.el7 gawk.x86_64 0:4.0.2-4.el7_3.1 gcc.x86_64 0:4.8.5-28.el7_5.1 gcc-c++.x86_64 0:4.8.5-28.el7_5.1 grep.x86_64 0:2.20-3.el7 gzip.x86_64 0:1.5-10.el7 info.x86_64 0:5.1-5.el7 make.x86_64 1:3.82-23.el7 patch.x86_64 0:2.7.1-10.el7_5 redhat-rpm-config.noarch 0:9.1.0-80.el7.centos rpm-build.x86_64 0:4.11.3-32.el7 sed.x86_64 0:4.2.2-5.el7 shadow-utils.x86_64 2:4.1.5.1-24.el7 tar.x86_64 2:1.26-34.el7 unzip.x86_64 0:6.0-19.el7 util-linux.x86_64 0:2.23.2-52.el7_5.1 which.x86_64 0:2.20-7.el7 xz.x86_64 0:5.2.2-1.el7 Dependency Installed: acl.x86_64 0:2.2.51-14.el7 audit-libs.x86_64 0:2.8.1-3.el7_5.1 basesystem.noarch 0:10.0-7.el7.centos binutils.x86_64 0:2.27-28.base.el7_5.1 bzip2-libs.x86_64 0:1.0.6-13.el7 ca-certificates.noarch 0:2018.2.22-70.0.el7_5 centos-release.x86_64 0:7-5.1804.5.el7.centos chkconfig.x86_64 0:1.7.4-1.el7 cpp.x86_64 0:4.8.5-28.el7_5.1 cracklib.x86_64 0:2.9.0-11.el7 cracklib-dicts.x86_64 0:2.9.0-11.el7 cryptsetup-libs.x86_64 0:1.7.4-4.el7 curl.x86_64 0:7.29.0-46.el7 cyrus-sasl-lib.x86_64 0:2.1.26-23.el7 dbus.x86_64 1:1.10.24-7.el7 dbus-libs.x86_64 1:1.10.24-7.el7 device-mapper.x86_64 7:1.02.146-4.el7 device-mapper-libs.x86_64 7:1.02.146-4.el7 dracut.x86_64 0:033-535.el7_5.1 dwz.x86_64 0:0.11-3.el7 elfutils.x86_64 0:0.170-4.el7 elfutils-default-yama-scope.noarch 0:0.170-4.el7 elfutils-libelf.x86_64 0:0.170-4.el7 elfutils-libs.x86_64 0:0.170-4.el7 expat.x86_64 0:2.1.0-10.el7_3 file.x86_64 0:5.11-33.el7 file-libs.x86_64 0:5.11-33.el7 filesystem.x86_64 0:3.2-25.el7 gdb.x86_64 0:7.6.1-110.el7 gdbm.x86_64 0:1.10-8.el7 glib2.x86_64 0:2.54.2-2.el7 glibc.x86_64 0:2.17-222.el7 glibc-common.x86_64 0:2.17-222.el7 glibc-devel.x86_64 0:2.17-222.el7 glibc-headers.x86_64 0:2.17-222.el7 gmp.x86_64 1:6.0.0-15.el7 gnupg2.x86_64 0:2.0.22-5.el7_5 groff-base.x86_64 0:1.22.2-8.el7 hardlink.x86_64 1:1.0-19.el7 kernel-headers.x86_64 0:3.10.0-862.14.4.el7 keyutils-libs.x86_64 0:1.5.8-3.el7 kmod.x86_64 0:20-21.el7 kmod-libs.x86_64 0:20-21.el7 kpartx.x86_64 0:0.4.9-119.el7_5.1 krb5-libs.x86_64 0:1.15.1-19.el7 libacl.x86_64 0:2.2.51-14.el7 libassuan.x86_64 0:2.1.0-3.el7 libattr.x86_64 0:2.4.46-13.el7 libblkid.x86_64 0:2.23.2-52.el7_5.1 libcap.x86_64 0:2.22-9.el7 libcap-ng.x86_64 0:0.7.5-4.el7 libcom_err.x86_64 0:1.42.9-12.el7_5 libcurl.x86_64 0:7.29.0-46.el7 libdb.x86_64 0:5.3.21-24.el7 libdb-utils.x86_64 0:5.3.21-24.el7 libffi.x86_64 0:3.0.13-18.el7 libgcc.x86_64 0:4.8.5-28.el7_5.1 libgcrypt.x86_64 0:1.5.3-14.el7 libgomp.x86_64 0:4.8.5-28.el7_5.1 libgpg-error.x86_64 0:1.12-3.el7 libidn.x86_64 0:1.28-4.el7 libmount.x86_64 0:2.23.2-52.el7_5.1 libmpc.x86_64 0:1.0.1-3.el7 libpwquality.x86_64 0:1.2.3-5.el7 libselinux.x86_64 0:2.5-12.el7 libsemanage.x86_64 0:2.5-11.el7 libsepol.x86_64 0:2.5-8.1.el7 libssh2.x86_64 0:1.4.3-10.el7_2.1 libstdc++.x86_64 0:4.8.5-28.el7_5.1 libstdc++-devel.x86_64 0:4.8.5-28.el7_5.1 libtasn1.x86_64 0:4.10-1.el7 libuser.x86_64 0:0.60-9.el7 libutempter.x86_64 0:1.1.6-4.el7 libuuid.x86_64 0:2.23.2-52.el7_5.1 libverto.x86_64 0:0.2.5-4.el7 libxml2.x86_64 0:2.9.1-6.el7_2.3 lua.x86_64 0:5.1.4-15.el7 lz4.x86_64 0:1.7.5-2.el7 mpfr.x86_64 0:3.1.1-4.el7 ncurses.x86_64 0:5.9-14.20130511.el7_4 ncurses-base.noarch 0:5.9-14.20130511.el7_4 ncurses-libs.x86_64 0:5.9-14.20130511.el7_4 nspr.x86_64 0:4.19.0-1.el7_5 nss.x86_64 0:3.36.0-7.el7_5 nss-pem.x86_64 0:1.0.3-4.el7 nss-softokn.x86_64 0:3.36.0-5.el7_5 nss-softokn-freebl.x86_64 0:3.36.0-5.el7_5 nss-sysinit.x86_64 0:3.36.0-7.el7_5 nss-tools.x86_64 0:3.36.0-7.el7_5 nss-util.x86_64 0:3.36.0-1.el7_5 openldap.x86_64 0:2.4.44-15.el7_5 openssl-libs.x86_64 1:1.0.2k-12.el7 p11-kit.x86_64 0:0.23.5-3.el7 p11-kit-trust.x86_64 0:0.23.5-3.el7 pam.x86_64 0:1.1.8-22.el7 pcre.x86_64 0:8.32-17.el7 perl.x86_64 4:5.16.3-292.el7 perl-Carp.noarch 0:1.26-244.el7 perl-Encode.x86_64 0:2.51-7.el7 perl-Exporter.noarch 0:5.68-3.el7 perl-File-Path.noarch 0:2.09-2.el7 perl-File-Temp.noarch 0:0.23.01-3.el7 perl-Filter.x86_64 0:1.49-3.el7 perl-Getopt-Long.noarch 0:2.40-3.el7 perl-HTTP-Tiny.noarch 0:0.033-3.el7 perl-PathTools.x86_64 0:3.40-5.el7 perl-Pod-Escapes.noarch 1:1.04-292.el7 perl-Pod-Perldoc.noarch 0:3.20-4.el7 perl-Pod-Simple.noarch 1:3.28-4.el7 perl-Pod-Usage.noarch 0:1.63-3.el7 perl-Scalar-List-Utils.x86_64 0:1.27-248.el7 perl-Socket.x86_64 0:2.010-4.el7 perl-Storable.x86_64 0:2.45-3.el7 perl-Text-ParseWords.noarch 0:3.29-4.el7 perl-Thread-Queue.noarch 0:3.02-2.el7 perl-Time-HiRes.x86_64 4:1.9725-3.el7 perl-Time-Local.noarch 0:1.2300-2.el7 perl-constant.noarch 0:1.27-2.el7 perl-libs.x86_64 4:5.16.3-292.el7 perl-macros.x86_64 4:5.16.3-292.el7 perl-parent.noarch 1:0.225-244.el7 perl-podlators.noarch 0:2.5.1-3.el7 perl-srpm-macros.noarch 0:1-8.el7 perl-threads.x86_64 0:1.87-4.el7 perl-threads-shared.x86_64 0:1.43-6.el7 pinentry.x86_64 0:0.8.1-17.el7 pkgconfig.x86_64 1:0.27.1-4.el7 popt.x86_64 0:1.13-16.el7 procps-ng.x86_64 0:3.3.10-17.el7_5.2 pth.x86_64 0:2.0.7-23.el7 python-libs.x86_64 0:2.7.5-69.el7_5 python-rpm-macros.noarch 0:3-22.el7 python-srpm-macros.noarch 0:3-22.el7 python2-rpm-macros.noarch 0:3-22.el7 qrencode-libs.x86_64 0:3.4.1-3.el7 readline.x86_64 0:6.2-10.el7 rpm.x86_64 0:4.11.3-32.el7 rpm-build-libs.x86_64 0:4.11.3-32.el7 rpm-libs.x86_64 0:4.11.3-32.el7 setup.noarch 0:2.8.71-9.el7 shared-mime-info.x86_64 0:1.8-4.el7 sqlite.x86_64 0:3.7.17-8.el7 systemd.x86_64 0:219-57.el7_5.3 systemd-libs.x86_64 0:219-57.el7_5.3 tzdata.noarch 0:2018f-2.el7 ustr.x86_64 0:1.0.4-16.el7 xz-libs.x86_64 0:5.2.2-1.el7 zip.x86_64 0:3.0-11.el7 zlib.x86_64 0:1.2.7-17.el7 Complete! Finish: yum install Start: creating root cache Finish: creating root cache Finish: chroot init INFO: Installed packages: Start: buildsrpm Start: rpmbuild -bs Building target platforms: x86_64 Building for target x86_64 Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.el7.src.rpm Finish: rpmbuild -bs Finish: buildsrpm INFO: Done(/tmp/tmpwjfw5bmy/openmx.spec) Config(child) 1 minutes 30 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.el7.src.rpm --configdir /var/lib/copr-rpmbuild/results/configs --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1543328183.483252 -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.el7.src.rpm) Config(830446-epel-7-x86_64) Start: clean chroot Finish: clean chroot Start: chroot init INFO: mounting tmpfs at /var/lib/mock/830446-epel-7-x86_64-1543328183.483252/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: yum update Yum command has been deprecated, use dnf instead. See 'man dnf' and 'man yum2dnf' for more information. copr_base | 3.5 kB 00:00 base | 3.6 kB 00:00 epel | 3.2 kB 00:00 extras | 3.4 kB 00:00 sclo | 2.9 kB 00:00 sclo-rh | 3.0 kB 00:00 updates | 3.4 kB 00:00 (1/7): copr_base/primary_db | 42 kB 00:00 (2/7): epel/primary | 3.6 MB 00:00 (3/7): sclo/primary_db | 294 kB 00:00 (4/7): updates/primary_db | 6.0 MB 00:00 (5/7): extras/primary_db | 205 kB 00:00 (6/7): sclo-rh/primary_db | 3.7 MB 00:00 (7/7): base/primary_db | 5.9 MB 00:01 epel 12720/12720 base/group_gz | 166 kB 00:00 epel/group_gz | 88 kB 00:00 No packages marked for update Finish: yum update Finish: chroot init Start: build phase for openmx-3.8.5-3.el7.src.rpm Start: build setup for openmx-3.8.5-3.el7.src.rpm Building target platforms: x86_64 Building for target x86_64 Wrote: /builddir/build/SRPMS/openmx-3.8.5-3.el7.src.rpm Yum-utils package has been deprecated, use dnf instead. See 'man yum2dnf' for more information. copr_base | 3.5 kB 00:00 Getting requirements for openmx-3.8.5-3.el7.src --> time-1.7-45.el7.x86_64 --> gcc-gfortran-4.8.5-28.el7_5.1.x86_64 --> openblas-devel-0.3.3-2.el7.x86_64 --> fftw-devel-3.3.3-8.el7.x86_64 --> openmpi-devel-3.1.3-1.el7.x86_64 --> mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Running transaction check ---> Package fftw-devel.x86_64 0:3.3.3-8.el7 will be installed --> Processing Dependency: fftw-libs(x86-64) = 3.3.3-8.el7 for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: fftw(x86-64) = 3.3.3-8.el7 for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3l_threads.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3l_omp.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3l.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3f_threads.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3f_omp.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3f.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3_threads.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3_omp.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 --> Processing Dependency: libfftw3.so.3()(64bit) for package: fftw-devel-3.3.3-8.el7.x86_64 ---> Package gcc-gfortran.x86_64 0:4.8.5-28.el7_5.1 will be installed --> Processing Dependency: libquadmath-devel = 4.8.5-28.el7_5.1 for package: gcc-gfortran-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libquadmath = 4.8.5-28.el7_5.1 for package: gcc-gfortran-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libgfortran = 4.8.5-28.el7_5.1 for package: gcc-gfortran-4.8.5-28.el7_5.1.x86_64 --> Processing Dependency: libgfortran.so.3()(64bit) for package: gcc-gfortran-4.8.5-28.el7_5.1.x86_64 ---> Package mpich-3.0-devel.x86_64 0:3.0.4-10.el7 will be installed --> Processing Dependency: mpich-3.0 = 3.0.4-10.el7 for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libopa.so.1()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libmpl.so.1()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libmpichf90.so.10()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libmpichcxx.so.10()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libmpich.so.10()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 --> Processing Dependency: libfmpich.so.10()(64bit) for package: mpich-3.0-devel-3.0.4-10.el7.x86_64 ---> Package openblas-devel.x86_64 0:0.3.3-2.el7 will be installed --> Processing Dependency: openblas-threads64_(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-threads64(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-threads(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-serial64_(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-serial64(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-serial(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-openmp64_(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-openmp64(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas-openmp(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: openblas(x86-64) = 0.3.3-2.el7 for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: libopenblaso64_.so.0()(64bit) for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: libopenblaso64.so.0()(64bit) for package: openblas-devel-0.3.3-2.el7.x86_64 --> Processing Dependency: libopenblaso.so.0()(64bit) for package: openblas-devel-0.3.3-2.el7.x86_64 ---> Package openmpi-devel.x86_64 0:3.1.3-1.el7 will be installed --> Processing Dependency: openmpi = 3.1.3-1.el7 for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: rpm-mpi-hooks for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libevent-2.0.so.5()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libevent_pthreads-2.0.so.5()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libhwloc.so.5()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libmpi.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libmpi_cxx.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libmpi_java.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libmpi_mpifh.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: libmpi_usempi.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 --> Processing Dependency: liboshmem.so.40()(64bit) for package: openmpi-devel-3.1.3-1.el7.x86_64 ---> Package time.x86_64 0:1.7-45.el7 will be installed --> Running transaction check ---> Package fftw.x86_64 0:3.3.3-8.el7 will be installed ---> Package fftw-libs.x86_64 0:3.3.3-8.el7 will be installed ---> Package fftw-libs-double.x86_64 0:3.3.3-8.el7 will be installed ---> Package fftw-libs-long.x86_64 0:3.3.3-8.el7 will be installed ---> Package fftw-libs-single.x86_64 0:3.3.3-8.el7 will be installed ---> Package hwloc-libs.x86_64 0:1.11.8-4.el7 will be installed --> Processing Dependency: libnuma.so.1(libnuma_1.2)(64bit) for package: hwloc-libs-1.11.8-4.el7.x86_64 --> Processing Dependency: libnuma.so.1(libnuma_1.1)(64bit) for package: hwloc-libs-1.11.8-4.el7.x86_64 --> Processing Dependency: libnuma.so.1()(64bit) for package: hwloc-libs-1.11.8-4.el7.x86_64 --> Processing Dependency: libltdl.so.7()(64bit) for package: hwloc-libs-1.11.8-4.el7.x86_64 ---> Package libevent.x86_64 0:2.0.21-4.el7 will be installed ---> Package libgfortran.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libquadmath.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package libquadmath-devel.x86_64 0:4.8.5-28.el7_5.1 will be installed ---> Package mpich-3.0.x86_64 0:3.0.4-10.el7 will be installed --> Processing Dependency: environment-modules for package: mpich-3.0-3.0.4-10.el7.x86_64 ---> Package openblas.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-openmp.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-openmp64.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-openmp64_.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-serial.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-serial64.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-serial64_.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-threads.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-threads64.x86_64 0:0.3.3-2.el7 will be installed ---> Package openblas-threads64_.x86_64 0:0.3.3-2.el7 will be installed ---> Package openmpi.x86_64 0:3.1.3-1.el7 will be installed --> Processing Dependency: libfabric.so.1(FABRIC_1.0)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libfabric.so.1(FABRIC_1.1)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libibverbs.so.1(IBVERBS_1.0)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libibverbs.so.1(IBVERBS_1.1)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libpsm2.so.2(PSM2_1.0)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: librdmacm.so.1(RDMACM_1.0)(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: openssh-clients for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libfabric.so.1()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libibverbs.so.1()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libosmcomp.so.3()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libpmix.so.2()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libpsm2.so.2()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libpsm_infinipath.so.1()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: librdmacm.so.1()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 --> Processing Dependency: libtorque.so.2()(64bit) for package: openmpi-3.1.3-1.el7.x86_64 ---> Package rpm-mpi-hooks.noarch 0:5-4.el7 will be installed --> Processing Dependency: environment(modules) for package: rpm-mpi-hooks-5-4.el7.noarch --> Running transaction check ---> Package Lmod.x86_64 0:6.6.3-1.el7 will be installed --> Processing Dependency: lua-term for package: Lmod-6.6.3-1.el7.x86_64 --> Processing Dependency: lua-posix for package: Lmod-6.6.3-1.el7.x86_64 --> Processing Dependency: lua-json for package: Lmod-6.6.3-1.el7.x86_64 --> Processing Dependency: lua-filesystem for package: Lmod-6.6.3-1.el7.x86_64 --> Processing Dependency: /usr/bin/tclsh for package: Lmod-6.6.3-1.el7.x86_64 ---> Package environment-modules.x86_64 0:3.2.10-10.el7 will be installed --> Processing Dependency: /usr/bin/python for package: environment-modules-3.2.10-10.el7.x86_64 --> Processing Dependency: libX11.so.6()(64bit) for package: environment-modules-3.2.10-10.el7.x86_64 ---> Package infinipath-psm.x86_64 0:3.3-26_g604758e_open.2.el7 will be installed ---> Package libfabric.x86_64 0:1.5.3-1.el7 will be installed --> Processing Dependency: libnl-3.so.200(libnl_3)(64bit) for package: libfabric-1.5.3-1.el7.x86_64 --> Processing Dependency: libnl-route-3.so.200()(64bit) for package: libfabric-1.5.3-1.el7.x86_64 --> Processing Dependency: libnl-3.so.200()(64bit) for package: libfabric-1.5.3-1.el7.x86_64 ---> Package libibverbs.x86_64 0:15-7.el7_5 will be installed --> Processing Dependency: rdma-core(x86-64) = 15-7.el7_5 for package: libibverbs-15-7.el7_5.x86_64 ---> Package libpsm2.x86_64 0:10.3.8-3.el7 will be installed ---> Package librdmacm.x86_64 0:15-7.el7_5 will be installed ---> Package libtool-ltdl.x86_64 0:2.4.2-22.el7_3 will be installed ---> Package numactl-libs.x86_64 0:2.0.9-7.el7 will be installed ---> Package opensm-libs.x86_64 0:3.3.20-2.el7 will be installed --> Processing Dependency: libibumad.so.3(IBUMAD_1.0)(64bit) for package: opensm-libs-3.3.20-2.el7.x86_64 --> Processing Dependency: libibumad.so.3()(64bit) for package: opensm-libs-3.3.20-2.el7.x86_64 ---> Package openssh-clients.x86_64 0:7.4p1-16.el7 will be installed --> Processing Dependency: openssh = 7.4p1-16.el7 for package: openssh-clients-7.4p1-16.el7.x86_64 --> Processing Dependency: fipscheck-lib(x86-64) >= 1.3.0 for package: openssh-clients-7.4p1-16.el7.x86_64 --> Processing Dependency: libfipscheck.so.1()(64bit) for package: openssh-clients-7.4p1-16.el7.x86_64 --> Processing Dependency: libedit.so.0()(64bit) for package: openssh-clients-7.4p1-16.el7.x86_64 ---> Package pmix.x86_64 0:3.0.2-1.el7 will be installed --> Processing Dependency: libmunge.so.2()(64bit) for package: pmix-3.0.2-1.el7.x86_64 ---> Package torque-libs.x86_64 0:4.2.10-10.el7 will be installed --> Processing Dependency: torque = 4.2.10-10.el7 for package: torque-libs-4.2.10-10.el7.x86_64 --> Processing Dependency: munge for package: torque-libs-4.2.10-10.el7.x86_64 --> Running transaction check ---> Package fipscheck-lib.x86_64 0:1.4.1-6.el7 will be installed --> Processing Dependency: /usr/bin/fipscheck for package: fipscheck-lib-1.4.1-6.el7.x86_64 ---> Package libX11.x86_64 0:1.6.5-1.el7 will be installed --> Processing Dependency: libX11-common >= 1.6.5-1.el7 for package: libX11-1.6.5-1.el7.x86_64 --> Processing Dependency: libxcb.so.1()(64bit) for package: libX11-1.6.5-1.el7.x86_64 ---> Package libedit.x86_64 0:3.0-12.20121213cvs.el7 will be installed ---> Package libibumad.x86_64 0:15-7.el7_5 will be installed ---> Package libnl3.x86_64 0:3.2.28-4.el7 will be installed ---> Package lua-filesystem.x86_64 0:1.6.2-2.el7 will be installed ---> Package lua-json.noarch 0:1.3.2-2.el7 will be installed --> Processing Dependency: lua-lpeg >= 0.8.1 for package: lua-json-1.3.2-2.el7.noarch ---> Package lua-posix.x86_64 0:32-2.el7 will be installed --> Processing Dependency: lua-bitop for package: lua-posix-32-2.el7.x86_64 ---> Package lua-term.x86_64 0:0.03-3.el7 will be installed ---> Package munge.x86_64 0:0.5.11-3.el7 will be installed ---> Package munge-libs.x86_64 0:0.5.11-3.el7 will be installed ---> Package openssh.x86_64 0:7.4p1-16.el7 will be installed ---> Package python.x86_64 0:2.7.5-69.el7_5 will be installed ---> Package rdma-core.x86_64 0:15-7.el7_5 will be installed --> Processing Dependency: pciutils for package: rdma-core-15-7.el7_5.x86_64 --> Processing Dependency: initscripts for package: rdma-core-15-7.el7_5.x86_64 ---> Package tcl.x86_64 1:8.5.13-8.el7 will be installed ---> Package torque.x86_64 0:4.2.10-10.el7 will be installed --> Running transaction check ---> Package fipscheck.x86_64 0:1.4.1-6.el7 will be installed ---> Package initscripts.x86_64 0:9.49.41-1.el7_5.2 will be installed --> Processing Dependency: sysvinit-tools >= 2.87-5 for package: initscripts-9.49.41-1.el7_5.2.x86_64 --> Processing Dependency: iproute for package: initscripts-9.49.41-1.el7_5.2.x86_64 --> Processing Dependency: hostname for package: initscripts-9.49.41-1.el7_5.2.x86_64 --> Processing Dependency: /sbin/arping for package: initscripts-9.49.41-1.el7_5.2.x86_64 ---> Package libX11-common.noarch 0:1.6.5-1.el7 will be installed ---> Package libxcb.x86_64 0:1.12-1.el7 will be installed --> Processing Dependency: libXau.so.6()(64bit) for package: libxcb-1.12-1.el7.x86_64 ---> Package lua-bitop.x86_64 0:1.0.2-3.el7 will be installed ---> Package lua-lpeg.x86_64 0:0.12-1.el7 will be installed ---> Package pciutils.x86_64 0:3.5.1-3.el7 will be installed --> Processing Dependency: pciutils-libs = 3.5.1-3.el7 for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: libpci.so.3(LIBPCI_3.5)(64bit) for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: libpci.so.3(LIBPCI_3.3)(64bit) for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: libpci.so.3(LIBPCI_3.1)(64bit) for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: libpci.so.3(LIBPCI_3.0)(64bit) for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: hwdata for package: pciutils-3.5.1-3.el7.x86_64 --> Processing Dependency: libpci.so.3()(64bit) for package: pciutils-3.5.1-3.el7.x86_64 --> Running transaction check ---> Package hostname.x86_64 0:3.13-3.el7 will be installed ---> Package hwdata.x86_64 0:0.252-8.8.el7 will be installed ---> Package iproute.x86_64 0:4.11.0-14.el7 will be installed --> Processing Dependency: libmnl.so.0(LIBMNL_1.0)(64bit) for package: iproute-4.11.0-14.el7.x86_64 --> Processing Dependency: libxtables.so.10()(64bit) for package: iproute-4.11.0-14.el7.x86_64 --> Processing Dependency: libmnl.so.0()(64bit) for package: iproute-4.11.0-14.el7.x86_64 ---> Package iputils.x86_64 0:20160308-10.el7 will be installed ---> Package libXau.x86_64 0:1.0.8-2.1.el7 will be installed ---> Package pciutils-libs.x86_64 0:3.5.1-3.el7 will be installed ---> Package sysvinit-tools.x86_64 0:2.88-14.dsf.el7 will be installed --> Running transaction check ---> Package iptables.x86_64 0:1.4.21-24.1.el7_5 will be installed --> Processing Dependency: libnfnetlink.so.0()(64bit) for package: iptables-1.4.21-24.1.el7_5.x86_64 --> Processing Dependency: libnetfilter_conntrack.so.3()(64bit) for package: iptables-1.4.21-24.1.el7_5.x86_64 ---> Package libmnl.x86_64 0:1.0.3-7.el7 will be installed --> Running transaction check ---> Package libnetfilter_conntrack.x86_64 0:1.0.6-1.el7_3 will be installed ---> Package libnfnetlink.x86_64 0:1.0.1-4.el7 will be installed --> Finished Dependency Resolution Dependencies Resolved ================================================================================ Package Arch Version Repository Size ================================================================================ Installing: fftw-devel x86_64 3.3.3-8.el7 base 128 k gcc-gfortran x86_64 4.8.5-28.el7_5.1 updates 6.7 M mpich-3.0-devel x86_64 3.0.4-10.el7 base 103 k openblas-devel x86_64 0.3.3-2.el7 epel 88 k openmpi-devel x86_64 3.1.3-1.el7 copr_base 862 k time x86_64 1.7-45.el7 base 30 k Installing for dependencies: Lmod x86_64 6.6.3-1.el7 epel 192 k environment-modules x86_64 3.2.10-10.el7 base 107 k fftw x86_64 3.3.3-8.el7 base 45 k fftw-libs x86_64 3.3.3-8.el7 base 8.5 k fftw-libs-double x86_64 3.3.3-8.el7 base 759 k fftw-libs-long x86_64 3.3.3-8.el7 base 495 k fftw-libs-single x86_64 3.3.3-8.el7 base 766 k fipscheck x86_64 1.4.1-6.el7 base 21 k fipscheck-lib x86_64 1.4.1-6.el7 base 11 k hostname x86_64 3.13-3.el7 base 17 k hwdata x86_64 0.252-8.8.el7 base 2.3 M hwloc-libs x86_64 1.11.8-4.el7 base 1.6 M infinipath-psm x86_64 3.3-26_g604758e_open.2.el7 base 186 k initscripts x86_64 9.49.41-1.el7_5.2 updates 437 k iproute x86_64 4.11.0-14.el7 base 763 k iptables x86_64 1.4.21-24.1.el7_5 updates 432 k iputils x86_64 20160308-10.el7 base 148 k libX11 x86_64 1.6.5-1.el7 base 606 k libX11-common noarch 1.6.5-1.el7 base 164 k libXau x86_64 1.0.8-2.1.el7 base 29 k libedit x86_64 3.0-12.20121213cvs.el7 base 92 k libevent x86_64 2.0.21-4.el7 base 214 k libfabric x86_64 1.5.3-1.el7 base 445 k libgfortran x86_64 4.8.5-28.el7_5.1 updates 299 k libibumad x86_64 15-7.el7_5 updates 22 k libibverbs x86_64 15-7.el7_5 updates 224 k libmnl x86_64 1.0.3-7.el7 base 23 k libnetfilter_conntrack x86_64 1.0.6-1.el7_3 base 55 k libnfnetlink x86_64 1.0.1-4.el7 base 26 k libnl3 x86_64 3.2.28-4.el7 base 278 k libpsm2 x86_64 10.3.8-3.el7 base 180 k libquadmath x86_64 4.8.5-28.el7_5.1 updates 188 k libquadmath-devel x86_64 4.8.5-28.el7_5.1 updates 51 k librdmacm x86_64 15-7.el7_5 updates 61 k libtool-ltdl x86_64 2.4.2-22.el7_3 base 49 k libxcb x86_64 1.12-1.el7 base 211 k lua-bitop x86_64 1.0.2-3.el7 epel 7.9 k lua-filesystem x86_64 1.6.2-2.el7 epel 28 k lua-json noarch 1.3.2-2.el7 epel 23 k lua-lpeg x86_64 0.12-1.el7 epel 59 k lua-posix x86_64 32-2.el7 epel 116 k lua-term x86_64 0.03-3.el7 epel 10 k mpich-3.0 x86_64 3.0.4-10.el7 base 1.0 M munge x86_64 0.5.11-3.el7 epel 95 k munge-libs x86_64 0.5.11-3.el7 epel 37 k numactl-libs x86_64 2.0.9-7.el7 base 29 k openblas x86_64 0.3.3-2.el7 epel 27 k openblas-openmp x86_64 0.3.3-2.el7 epel 4.4 M openblas-openmp64 x86_64 0.3.3-2.el7 epel 4.3 M openblas-openmp64_ x86_64 0.3.3-2.el7 epel 4.3 M openblas-serial x86_64 0.3.3-2.el7 epel 4.3 M openblas-serial64 x86_64 0.3.3-2.el7 epel 4.2 M openblas-serial64_ x86_64 0.3.3-2.el7 epel 4.2 M openblas-threads x86_64 0.3.3-2.el7 epel 4.4 M openblas-threads64 x86_64 0.3.3-2.el7 epel 4.3 M openblas-threads64_ x86_64 0.3.3-2.el7 epel 4.3 M openmpi x86_64 3.1.3-1.el7 copr_base 2.5 M opensm-libs x86_64 3.3.20-2.el7 base 66 k openssh x86_64 7.4p1-16.el7 base 510 k openssh-clients x86_64 7.4p1-16.el7 base 655 k pciutils x86_64 3.5.1-3.el7 base 93 k pciutils-libs x86_64 3.5.1-3.el7 base 46 k pmix x86_64 3.0.2-1.el7 copr_base 668 k python x86_64 2.7.5-69.el7_5 updates 93 k rdma-core x86_64 15-7.el7_5 updates 48 k rpm-mpi-hooks noarch 5-4.el7 copr_base 7.7 k sysvinit-tools x86_64 2.88-14.dsf.el7 base 63 k tcl x86_64 1:8.5.13-8.el7 base 1.9 M torque x86_64 4.2.10-10.el7 epel 83 k torque-libs x86_64 4.2.10-10.el7 epel 130 k Transaction Summary ================================================================================ Install 6 Packages (+70 Dependent packages) Total download size: 66 M Installed size: 403 M Downloading packages: (1/76): Lmod-6.6.3-1.el7.x86_64.rpm | 192 kB 00:00 (2/76): environment-modules-3.2.10-10.el7.x86_64.rpm | 107 kB 00:00 (3/76): fftw-3.3.3-8.el7.x86_64.rpm | 45 kB 00:00 (4/76): fftw-libs-3.3.3-8.el7.x86_64.rpm | 8.5 kB 00:00 (5/76): fftw-devel-3.3.3-8.el7.x86_64.rpm | 128 kB 00:00 (6/76): fftw-libs-long-3.3.3-8.el7.x86_64.rpm | 495 kB 00:00 (7/76): fftw-libs-double-3.3.3-8.el7.x86_64.rpm | 759 kB 00:00 (8/76): fftw-libs-single-3.3.3-8.el7.x86_64.rpm | 766 kB 00:00 (9/76): fipscheck-1.4.1-6.el7.x86_64.rpm | 21 kB 00:00 (10/76): fipscheck-lib-1.4.1-6.el7.x86_64.rpm | 11 kB 00:00 (11/76): hostname-3.13-3.el7.x86_64.rpm | 17 kB 00:00 (12/76): gcc-gfortran-4.8.5-28.el7_5.1.x86_64.rpm | 6.7 MB 00:00 (13/76): hwloc-libs-1.11.8-4.el7.x86_64.rpm | 1.6 MB 00:00 (14/76): initscripts-9.49.41-1.el7_5.2.x86_64.rpm | 437 kB 00:00 (15/76): infinipath-psm-3.3-26_g604758e_open.2.el7.x86_64.r | 186 kB 00:00 (16/76): iptables-1.4.21-24.1.el7_5.x86_64.rpm | 432 kB 00:00 (17/76): hwdata-0.252-8.8.el7.x86_64.rpm | 2.3 MB 00:01 (18/76): iputils-20160308-10.el7.x86_64.rpm | 148 kB 00:00 (19/76): iproute-4.11.0-14.el7.x86_64.rpm | 763 kB 00:00 (20/76): libX11-common-1.6.5-1.el7.noarch.rpm | 164 kB 00:00 (21/76): libXau-1.0.8-2.1.el7.x86_64.rpm | 29 kB 00:00 (22/76): libedit-3.0-12.20121213cvs.el7.x86_64.rpm | 92 kB 00:00 (23/76): libevent-2.0.21-4.el7.x86_64.rpm | 214 kB 00:00 (24/76): libgfortran-4.8.5-28.el7_5.1.x86_64.rpm | 299 kB 00:00 (25/76): libibverbs-15-7.el7_5.x86_64.rpm | 224 kB 00:00 (26/76): libibumad-15-7.el7_5.x86_64.rpm | 22 kB 00:00 (27/76): libfabric-1.5.3-1.el7.x86_64.rpm | 445 kB 00:00 (28/76): libmnl-1.0.3-7.el7.x86_64.rpm | 23 kB 00:00 (29/76): libX11-1.6.5-1.el7.x86_64.rpm | 606 kB 00:01 (30/76): libnfnetlink-1.0.1-4.el7.x86_64.rpm | 26 kB 00:00 (31/76): libnetfilter_conntrack-1.0.6-1.el7_3.x86_64.rpm | 55 kB 00:00 (32/76): libquadmath-4.8.5-28.el7_5.1.x86_64.rpm | 188 kB 00:00 (33/76): librdmacm-15-7.el7_5.x86_64.rpm | 61 kB 00:00 (34/76): libpsm2-10.3.8-3.el7.x86_64.rpm | 180 kB 00:00 (35/76): libquadmath-devel-4.8.5-28.el7_5.1.x86_64.rpm | 51 kB 00:00 (36/76): libtool-ltdl-2.4.2-22.el7_3.x86_64.rpm | 49 kB 00:00 (37/76): lua-bitop-1.0.2-3.el7.x86_64.rpm | 7.9 kB 00:00 (38/76): lua-json-1.3.2-2.el7.noarch.rpm | 23 kB 00:00 (39/76): lua-lpeg-0.12-1.el7.x86_64.rpm | 59 kB 00:00 (40/76): lua-posix-32-2.el7.x86_64.rpm | 116 kB 00:00 (41/76): lua-term-0.03-3.el7.x86_64.rpm | 10 kB 00:00 (42/76): lua-filesystem-1.6.2-2.el7.x86_64.rpm | 28 kB 00:00 (43/76): libnl3-3.2.28-4.el7.x86_64.rpm | 278 kB 00:00 (44/76): libxcb-1.12-1.el7.x86_64.rpm | 211 kB 00:00 (45/76): munge-0.5.11-3.el7.x86_64.rpm | 95 kB 00:00 (46/76): mpich-3.0-devel-3.0.4-10.el7.x86_64.rpm | 103 kB 00:00 (47/76): munge-libs-0.5.11-3.el7.x86_64.rpm | 37 kB 00:00 (48/76): numactl-libs-2.0.9-7.el7.x86_64.rpm | 29 kB 00:00 (49/76): openblas-0.3.3-2.el7.x86_64.rpm | 27 kB 00:00 (50/76): openblas-devel-0.3.3-2.el7.x86_64.rpm | 88 kB 00:00 (51/76): openblas-openmp-0.3.3-2.el7.x86_64.rpm | 4.4 MB 00:00 (52/76): openblas-openmp64-0.3.3-2.el7.x86_64.rpm | 4.3 MB 00:00 (53/76): openblas-serial-0.3.3-2.el7.x86_64.rpm | 4.3 MB 00:00 (54/76): openblas-openmp64_-0.3.3-2.el7.x86_64.rpm | 4.3 MB 00:00 (55/76): openblas-serial64-0.3.3-2.el7.x86_64.rpm | 4.2 MB 00:00 (56/76): openblas-serial64_-0.3.3-2.el7.x86_64.rpm | 4.2 MB 00:00 (57/76): openblas-threads-0.3.3-2.el7.x86_64.rpm | 4.4 MB 00:00 (58/76): openblas-threads64-0.3.3-2.el7.x86_64.rpm | 4.3 MB 00:00 (59/76): openblas-threads64_-0.3.3-2.el7.x86_64.rpm | 4.3 MB 00:00 (60/76): openmpi-devel-3.1.3-1.el7.x86_64.rpm | 862 kB 00:00 (61/76): openmpi-3.1.3-1.el7.x86_64.rpm | 2.5 MB 00:00 (62/76): opensm-libs-3.3.20-2.el7.x86_64.rpm | 66 kB 00:00 (63/76): mpich-3.0-3.0.4-10.el7.x86_64.rpm | 1.0 MB 00:01 (64/76): openssh-7.4p1-16.el7.x86_64.rpm | 510 kB 00:00 (65/76): pciutils-3.5.1-3.el7.x86_64.rpm | 93 kB 00:00 (66/76): pmix-3.0.2-1.el7.x86_64.rpm | 668 kB 00:00 (67/76): rpm-mpi-hooks-5-4.el7.noarch.rpm | 7.7 kB 00:00 (68/76): pciutils-libs-3.5.1-3.el7.x86_64.rpm | 46 kB 00:00 (69/76): python-2.7.5-69.el7_5.x86_64.rpm | 93 kB 00:00 (70/76): sysvinit-tools-2.88-14.dsf.el7.x86_64.rpm | 63 kB 00:00 (71/76): rdma-core-15-7.el7_5.x86_64.rpm | 48 kB 00:00 (72/76): openssh-clients-7.4p1-16.el7.x86_64.rpm | 655 kB 00:00 (73/76): torque-4.2.10-10.el7.x86_64.rpm | 83 kB 00:00 (74/76): time-1.7-45.el7.x86_64.rpm | 30 kB 00:00 (75/76): torque-libs-4.2.10-10.el7.x86_64.rpm | 130 kB 00:00 (76/76): tcl-8.5.13-8.el7.x86_64.rpm | 1.9 MB 00:00 -------------------------------------------------------------------------------- Total 9.5 MB/s | 66 MB 00:06 Running transaction check Running transaction test Transaction test succeeded Running transaction Installing : libquadmath-4.8.5-28.el7_5.1.x86_64 1/76 Installing : libgfortran-4.8.5-28.el7_5.1.x86_64 2/76 Installing : munge-libs-0.5.11-3.el7.x86_64 3/76 Installing : fipscheck-1.4.1-6.el7.x86_64 4/76 Installing : fipscheck-lib-1.4.1-6.el7.x86_64 5/76 Installing : libevent-2.0.21-4.el7.x86_64 6/76 Installing : fftw-libs-single-3.3.3-8.el7.x86_64 7/76 Installing : fftw-libs-double-3.3.3-8.el7.x86_64 8/76 Installing : fftw-libs-long-3.3.3-8.el7.x86_64 9/76 Installing : munge-0.5.11-3.el7.x86_64 10/76 Installing : torque-4.2.10-10.el7.x86_64 11/76 Installing : torque-libs-4.2.10-10.el7.x86_64 12/76 Installing : libnl3-3.2.28-4.el7.x86_64 13/76 Installing : libnfnetlink-1.0.1-4.el7.x86_64 14/76 Installing : infinipath-psm-3.3-26_g604758e_open.2.el7.x86_64 15/76 Installing : numactl-libs-2.0.9-7.el7.x86_64 16/76 Installing : libpsm2-10.3.8-3.el7.x86_64 17/76 Installing : 1:tcl-8.5.13-8.el7.x86_64 18/76 Installing : libmnl-1.0.3-7.el7.x86_64 19/76 Installing : libnetfilter_conntrack-1.0.6-1.el7_3.x86_64 20/76 Installing : iptables-1.4.21-24.1.el7_5.x86_64 21/76 Installing : iproute-4.11.0-14.el7.x86_64 22/76 Installing : fftw-3.3.3-8.el7.x86_64 23/76 Installing : fftw-libs-3.3.3-8.el7.x86_64 24/76 Installing : openssh-7.4p1-16.el7.x86_64 25/76 Installing : openblas-openmp-0.3.3-2.el7.x86_64 26/76 Installing : openblas-threads64-0.3.3-2.el7.x86_64 27/76 Installing : openblas-serial-0.3.3-2.el7.x86_64 28/76 Installing : openblas-serial64_-0.3.3-2.el7.x86_64 29/76 Installing : openblas-openmp64-0.3.3-2.el7.x86_64 30/76 Installing : openblas-threads-0.3.3-2.el7.x86_64 31/76 Installing : openblas-openmp64_-0.3.3-2.el7.x86_64 32/76 Installing : openblas-threads64_-0.3.3-2.el7.x86_64 33/76 Installing : openblas-serial64-0.3.3-2.el7.x86_64 34/76 Installing : libquadmath-devel-4.8.5-28.el7_5.1.x86_64 35/76 Installing : gcc-gfortran-4.8.5-28.el7_5.1.x86_64 36/76 Installing : openblas-0.3.3-2.el7.x86_64 37/76 Installing : python-2.7.5-69.el7_5.x86_64 38/76 Installing : pciutils-libs-3.5.1-3.el7.x86_64 39/76 Installing : libXau-1.0.8-2.1.el7.x86_64 40/76 Installing : libxcb-1.12-1.el7.x86_64 41/76 Installing : libX11-common-1.6.5-1.el7.noarch 42/76 Installing : libX11-1.6.5-1.el7.x86_64 43/76 Installing : environment-modules-3.2.10-10.el7.x86_64 44/76 Installing : hostname-3.13-3.el7.x86_64 45/76 Installing : lua-lpeg-0.12-1.el7.x86_64 46/76 Installing : lua-json-1.3.2-2.el7.noarch 47/76 Installing : lua-bitop-1.0.2-3.el7.x86_64 48/76 Installing : lua-posix-32-2.el7.x86_64 49/76 Installing : iputils-20160308-10.el7.x86_64 50/76 Installing : lua-filesystem-1.6.2-2.el7.x86_64 51/76 Installing : libtool-ltdl-2.4.2-22.el7_3.x86_64 52/76 Installing : hwloc-libs-1.11.8-4.el7.x86_64 53/76 Installing : mpich-3.0-3.0.4-10.el7.x86_64 54/76 Installing : sysvinit-tools-2.88-14.dsf.el7.x86_64 55/76 Installing : initscripts-9.49.41-1.el7_5.2.x86_64 56/76 Installing : hwdata-0.252-8.8.el7.x86_64 57/76 Installing : pciutils-3.5.1-3.el7.x86_64 58/76 Installing : rdma-core-15-7.el7_5.x86_64 59/76 Installing : libibverbs-15-7.el7_5.x86_64 60/76 Installing : librdmacm-15-7.el7_5.x86_64 61/76 Installing : libfabric-1.5.3-1.el7.x86_64 62/76 Installing : libibumad-15-7.el7_5.x86_64 63/76 Installing : opensm-libs-3.3.20-2.el7.x86_64 64/76 Installing : libedit-3.0-12.20121213cvs.el7.x86_64 65/76 Installing : openssh-clients-7.4p1-16.el7.x86_64 66/76 Installing : lua-term-0.03-3.el7.x86_64 67/76 Installing : Lmod-6.6.3-1.el7.x86_64 68/76 Installing : rpm-mpi-hooks-5-4.el7.noarch 69/76 Installing : pmix-3.0.2-1.el7.x86_64 70/76 Installing : openmpi-3.1.3-1.el7.x86_64 71/76 Installing : openmpi-devel-3.1.3-1.el7.x86_64 72/76 Installing : mpich-3.0-devel-3.0.4-10.el7.x86_64 73/76 Installing : openblas-devel-0.3.3-2.el7.x86_64 74/76 Installing : fftw-devel-3.3.3-8.el7.x86_64 75/76 Installing : time-1.7-45.el7.x86_64 76/76 Verifying : fipscheck-lib-1.4.1-6.el7.x86_64 1/76 Verifying : openblas-openmp-0.3.3-2.el7.x86_64 2/76 Verifying : lua-posix-32-2.el7.x86_64 3/76 Verifying : lua-term-0.03-3.el7.x86_64 4/76 Verifying : libmnl-1.0.3-7.el7.x86_64 5/76 Verifying : libX11-1.6.5-1.el7.x86_64 6/76 Verifying : libedit-3.0-12.20121213cvs.el7.x86_64 7/76 Verifying : mpich-3.0-devel-3.0.4-10.el7.x86_64 8/76 Verifying : 1:tcl-8.5.13-8.el7.x86_64 9/76 Verifying : environment-modules-3.2.10-10.el7.x86_64 10/76 Verifying : mpich-3.0-3.0.4-10.el7.x86_64 11/76 Verifying : libibumad-15-7.el7_5.x86_64 12/76 Verifying : fftw-libs-long-3.3.3-8.el7.x86_64 13/76 Verifying : rdma-core-15-7.el7_5.x86_64 14/76 Verifying : fftw-3.3.3-8.el7.x86_64 15/76 Verifying : openblas-devel-0.3.3-2.el7.x86_64 16/76 Verifying : hwdata-0.252-8.8.el7.x86_64 17/76 Verifying : sysvinit-tools-2.88-14.dsf.el7.x86_64 18/76 Verifying : iproute-4.11.0-14.el7.x86_64 19/76 Verifying : openblas-threads64-0.3.3-2.el7.x86_64 20/76 Verifying : openssh-clients-7.4p1-16.el7.x86_64 21/76 Verifying : opensm-libs-3.3.20-2.el7.x86_64 22/76 Verifying : openmpi-3.1.3-1.el7.x86_64 23/76 Verifying : openblas-serial-0.3.3-2.el7.x86_64 24/76 Verifying : fftw-libs-double-3.3.3-8.el7.x86_64 25/76 Verifying : torque-libs-4.2.10-10.el7.x86_64 26/76 Verifying : hwloc-libs-1.11.8-4.el7.x86_64 27/76 Verifying : torque-4.2.10-10.el7.x86_64 28/76 Verifying : librdmacm-15-7.el7_5.x86_64 29/76 Verifying : munge-libs-0.5.11-3.el7.x86_64 30/76 Verifying : rpm-mpi-hooks-5-4.el7.noarch 31/76 Verifying : libtool-ltdl-2.4.2-22.el7_3.x86_64 32/76 Verifying : pmix-3.0.2-1.el7.x86_64 33/76 Verifying : lua-filesystem-1.6.2-2.el7.x86_64 34/76 Verifying : libgfortran-4.8.5-28.el7_5.1.x86_64 35/76 Verifying : gcc-gfortran-4.8.5-28.el7_5.1.x86_64 36/76 Verifying : openblas-serial64_-0.3.3-2.el7.x86_64 37/76 Verifying : openblas-openmp64-0.3.3-2.el7.x86_64 38/76 Verifying : openblas-threads-0.3.3-2.el7.x86_64 39/76 Verifying : fftw-devel-3.3.3-8.el7.x86_64 40/76 Verifying : libxcb-1.12-1.el7.x86_64 41/76 Verifying : numactl-libs-2.0.9-7.el7.x86_64 42/76 Verifying : libibverbs-15-7.el7_5.x86_64 43/76 Verifying : Lmod-6.6.3-1.el7.x86_64 44/76 Verifying : openblas-openmp64_-0.3.3-2.el7.x86_64 45/76 Verifying : iputils-20160308-10.el7.x86_64 46/76 Verifying : fipscheck-1.4.1-6.el7.x86_64 47/76 Verifying : fftw-libs-single-3.3.3-8.el7.x86_64 48/76 Verifying : libevent-2.0.21-4.el7.x86_64 49/76 Verifying : lua-bitop-1.0.2-3.el7.x86_64 50/76 Verifying : openblas-threads64_-0.3.3-2.el7.x86_64 51/76 Verifying : lua-json-1.3.2-2.el7.noarch 52/76 Verifying : infinipath-psm-3.3-26_g604758e_open.2.el7.x86_64 53/76 Verifying : libnfnetlink-1.0.1-4.el7.x86_64 54/76 Verifying : openblas-serial64-0.3.3-2.el7.x86_64 55/76 Verifying : munge-0.5.11-3.el7.x86_64 56/76 Verifying : libquadmath-4.8.5-28.el7_5.1.x86_64 57/76 Verifying : libfabric-1.5.3-1.el7.x86_64 58/76 Verifying : lua-lpeg-0.12-1.el7.x86_64 59/76 Verifying : hostname-3.13-3.el7.x86_64 60/76 Verifying : libX11-common-1.6.5-1.el7.noarch 61/76 Verifying : iptables-1.4.21-24.1.el7_5.x86_64 62/76 Verifying : initscripts-9.49.41-1.el7_5.2.x86_64 63/76 Verifying : openssh-7.4p1-16.el7.x86_64 64/76 Verifying : libXau-1.0.8-2.1.el7.x86_64 65/76 Verifying : time-1.7-45.el7.x86_64 66/76 Verifying : libquadmath-devel-4.8.5-28.el7_5.1.x86_64 67/76 Verifying : libnl3-3.2.28-4.el7.x86_64 68/76 Verifying : openmpi-devel-3.1.3-1.el7.x86_64 69/76 Verifying : pciutils-libs-3.5.1-3.el7.x86_64 70/76 Verifying : python-2.7.5-69.el7_5.x86_64 71/76 Verifying : fftw-libs-3.3.3-8.el7.x86_64 72/76 Verifying : pciutils-3.5.1-3.el7.x86_64 73/76 Verifying : libnetfilter_conntrack-1.0.6-1.el7_3.x86_64 74/76 Verifying : openblas-0.3.3-2.el7.x86_64 75/76 Verifying : libpsm2-10.3.8-3.el7.x86_64 76/76 Installed: fftw-devel.x86_64 0:3.3.3-8.el7 gcc-gfortran.x86_64 0:4.8.5-28.el7_5.1 mpich-3.0-devel.x86_64 0:3.0.4-10.el7 openblas-devel.x86_64 0:0.3.3-2.el7 openmpi-devel.x86_64 0:3.1.3-1.el7 time.x86_64 0:1.7-45.el7 Dependency Installed: Lmod.x86_64 0:6.6.3-1.el7 environment-modules.x86_64 0:3.2.10-10.el7 fftw.x86_64 0:3.3.3-8.el7 fftw-libs.x86_64 0:3.3.3-8.el7 fftw-libs-double.x86_64 0:3.3.3-8.el7 fftw-libs-long.x86_64 0:3.3.3-8.el7 fftw-libs-single.x86_64 0:3.3.3-8.el7 fipscheck.x86_64 0:1.4.1-6.el7 fipscheck-lib.x86_64 0:1.4.1-6.el7 hostname.x86_64 0:3.13-3.el7 hwdata.x86_64 0:0.252-8.8.el7 hwloc-libs.x86_64 0:1.11.8-4.el7 infinipath-psm.x86_64 0:3.3-26_g604758e_open.2.el7 initscripts.x86_64 0:9.49.41-1.el7_5.2 iproute.x86_64 0:4.11.0-14.el7 iptables.x86_64 0:1.4.21-24.1.el7_5 iputils.x86_64 0:20160308-10.el7 libX11.x86_64 0:1.6.5-1.el7 libX11-common.noarch 0:1.6.5-1.el7 libXau.x86_64 0:1.0.8-2.1.el7 libedit.x86_64 0:3.0-12.20121213cvs.el7 libevent.x86_64 0:2.0.21-4.el7 libfabric.x86_64 0:1.5.3-1.el7 libgfortran.x86_64 0:4.8.5-28.el7_5.1 libibumad.x86_64 0:15-7.el7_5 libibverbs.x86_64 0:15-7.el7_5 libmnl.x86_64 0:1.0.3-7.el7 libnetfilter_conntrack.x86_64 0:1.0.6-1.el7_3 libnfnetlink.x86_64 0:1.0.1-4.el7 libnl3.x86_64 0:3.2.28-4.el7 libpsm2.x86_64 0:10.3.8-3.el7 libquadmath.x86_64 0:4.8.5-28.el7_5.1 libquadmath-devel.x86_64 0:4.8.5-28.el7_5.1 librdmacm.x86_64 0:15-7.el7_5 libtool-ltdl.x86_64 0:2.4.2-22.el7_3 libxcb.x86_64 0:1.12-1.el7 lua-bitop.x86_64 0:1.0.2-3.el7 lua-filesystem.x86_64 0:1.6.2-2.el7 lua-json.noarch 0:1.3.2-2.el7 lua-lpeg.x86_64 0:0.12-1.el7 lua-posix.x86_64 0:32-2.el7 lua-term.x86_64 0:0.03-3.el7 mpich-3.0.x86_64 0:3.0.4-10.el7 munge.x86_64 0:0.5.11-3.el7 munge-libs.x86_64 0:0.5.11-3.el7 numactl-libs.x86_64 0:2.0.9-7.el7 openblas.x86_64 0:0.3.3-2.el7 openblas-openmp.x86_64 0:0.3.3-2.el7 openblas-openmp64.x86_64 0:0.3.3-2.el7 openblas-openmp64_.x86_64 0:0.3.3-2.el7 openblas-serial.x86_64 0:0.3.3-2.el7 openblas-serial64.x86_64 0:0.3.3-2.el7 openblas-serial64_.x86_64 0:0.3.3-2.el7 openblas-threads.x86_64 0:0.3.3-2.el7 openblas-threads64.x86_64 0:0.3.3-2.el7 openblas-threads64_.x86_64 0:0.3.3-2.el7 openmpi.x86_64 0:3.1.3-1.el7 opensm-libs.x86_64 0:3.3.20-2.el7 openssh.x86_64 0:7.4p1-16.el7 openssh-clients.x86_64 0:7.4p1-16.el7 pciutils.x86_64 0:3.5.1-3.el7 pciutils-libs.x86_64 0:3.5.1-3.el7 pmix.x86_64 0:3.0.2-1.el7 python.x86_64 0:2.7.5-69.el7_5 rdma-core.x86_64 0:15-7.el7_5 rpm-mpi-hooks.noarch 0:5-4.el7 sysvinit-tools.x86_64 0:2.88-14.dsf.el7 tcl.x86_64 1:8.5.13-8.el7 torque.x86_64 0:4.2.10-10.el7 torque-libs.x86_64 0:4.2.10-10.el7 Complete! Finish: build setup for openmx-3.8.5-3.el7.src.rpm Start: rpmbuild openmx-3.8.5-3.el7.src.rpm Building target platforms: x86_64 Building for target x86_64 Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.QMN5dv + 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 -xf - + 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.mdcRZK + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + for mpi in mpich openmpi + module load mpi/mpich-x86_64 ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/mpich-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' 'LD_LIBRARY_PATH="/usr/lib64/mpich/lib";' export 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'LOADEDMODULES="mpi/mpich-x86_64";' export 'LOADEDMODULES;' 'MANPATH="/usr/share/man/mpich:/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/mpich/bin";' export 'MPI_BIN;' 'MPI_COMPILER="mpich-x86_64";' export 'MPI_COMPILER;' 'MPI_FORTRAN_MOD_DIR="/usr/lib64/gfortran/modules/mpich-x86_64";' export 'MPI_FORTRAN_MOD_DIR;' 'MPI_HOME="/usr/lib64/mpich";' export 'MPI_HOME;' 'MPI_INCLUDE="/usr/include/mpich-x86_64";' export 'MPI_INCLUDE;' 'MPI_LIB="/usr/lib64/mpich/lib";' export 'MPI_LIB;' 'MPI_MAN="/usr/share/man/mpich";' export 'MPI_MAN;' 'MPI_PYTHON_SITEARCH="/usr/lib64/python2.7/site-packages/mpich";' export 'MPI_PYTHON_SITEARCH;' 'MPI_SUFFIX="_mpich";' export 'MPI_SUFFIX;' 'MPI_SYSCONFIG="/etc/mpich-x86_64";' export 'MPI_SYSCONFIG;' 'PATH="/usr/lib64/mpich/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH="/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' 'PYTHONPATH="/usr/lib64/python2.7/site-packages/mpich";' export 'PYTHONPATH;' '_LMFILES_="/etc/modulefiles/mpi/mpich-x86_64";' export '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="c2hvcnQiXT0ibXBpIixbInN0YXR1cyJdPSJhY3RpdmUiLH0sfSxtcGF0aEE9eyIvZXRjL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXgiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmUiLCIvdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIix9LFsic3lzdGVtQmFzZU1QQVRIIl09Ii9ldGMvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4Oi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZTovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0=";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ LD_LIBRARY_PATH=/usr/lib64/mpich/lib ++ export LD_LIBRARY_PATH ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ LOADEDMODULES=mpi/mpich-x86_64 ++ export LOADEDMODULES ++ MANPATH=/usr/share/man/mpich:/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/mpich/bin ++ export MPI_BIN ++ MPI_COMPILER=mpich-x86_64 ++ export MPI_COMPILER ++ MPI_FORTRAN_MOD_DIR=/usr/lib64/gfortran/modules/mpich-x86_64 ++ export MPI_FORTRAN_MOD_DIR ++ MPI_HOME=/usr/lib64/mpich ++ export MPI_HOME ++ MPI_INCLUDE=/usr/include/mpich-x86_64 ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/mpich/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/mpich ++ export MPI_MAN ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/mpich ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_mpich ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/mpich-x86_64 ++ export MPI_SYSCONFIG ++ PATH=/usr/lib64/mpich/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin ++ export PATH ++ PKG_CONFIG_PATH=/usr/lib64/mpich/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ PYTHONPATH=/usr/lib64/python2.7/site-packages/mpich ++ export PYTHONPATH ++ _LMFILES_=/etc/modulefiles/mpi/mpich-x86_64 ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=c2hvcnQiXT0ibXBpIixbInN0YXR1cyJdPSJhY3RpdmUiLH0sfSxtcGF0aEE9eyIvZXRjL21vZHVsZWZpbGVzIiwiL3Vzci9zaGFyZS9tb2R1bGVmaWxlcyIsIi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXgiLCIvdXNyL3NoYXJlL21vZHVsZWZpbGVzL0NvcmUiLCIvdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIix9LFsic3lzdGVtQmFzZU1QQVRIIl09Ii9ldGMvbW9kdWxlZmlsZXM6L3Vzci9zaGFyZS9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzL0xpbnV4Oi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvQ29yZTovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ~/build/BUILD/openmx3.8/mpich ~/build/BUILD/openmx3.8 mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c openmx.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c openmx_common.c ++ : -s sh + eval + pushd mpich + CFLAGS='-O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source' + FCFLAGS='-O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I/usr/lib64/gfortran/modules/mpich-x86_64 -I/usr/lib64/gfortran/modules/mpich' + LIBS='-lfftw3 -lopenblas -lgfortran' + case $MPI_SUFFIX in + LIBMPI=-lmpich + '[' -r /usr/lib64/mpich/lib/libmpifort.so ']' + make 'CC=mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source' 'FC=mpif90 -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I/usr/lib64/gfortran/modules/mpich-x86_64 -I/usr/lib64/gfortran/modules/mpich -I/usr/lib64/gfortran/modules/mpich-x86_64' 'LIB=-lfftw3 -lopenblas -lgfortran -L/usr/lib64/mpich/lib -lmpich' openmx DosMain jx analysis_example esp OpticalConductivityMain polB test_mpi -j2 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:19:0: openmx_common.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from openmx_common.c:19:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ In file included from openmx.c:67:0: openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from openmx.c:67:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c Input_std.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -c Inputtools.c Input_std.c: In function 'Input_std': Input_std.c:206:3: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEpsFermiEps || (cal_partial_charge && (FermiEps= 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:1127:13: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:161:19: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] self->nshell_ep = nshell_ep; ^ exx.c:136:7: 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, ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_file_overlap.o exx_file_overlap.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_file_eri.o exx_file_eri.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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_interface_openmx.o exx_interface_openmx.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; ^ 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; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c 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:10:0: exx_interface_openmx.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_interface_openmx.c:10:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ 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:4:0: exx_debug.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_debug.c:4:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ 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; ^ exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:18: 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, ^ exx_interface_openmx.c:256:18: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.c In file included from exx_xc.c:11:0: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_xc.c:11:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:7:0: exx_rhox.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_rhox.c:7:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:16: 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:164:16: 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); ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:5: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' void ERI_LL_Overlap_d( ^ liberi-091216/source/eri.c:133:5: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' void ERI_LL_Overlap_d( ^ 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:229:23: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'double (*)[3][2]' but argument is of type 'double *' void ERI_Integral_GL_d( ^ liberi-091216/source/eri.c:229:23: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' void ERI_Integral_GL_d( ^ liberi-091216/source/eri.c:229:23: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' void ERI_Integral_GL_d( ^ 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; ^ liberi-091216/source/eri.c: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_ll.o liberi-091216/source/eri_ll.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_sf.o liberi-091216/source/eri_sf.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; ^ 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; ^ liberi-091216/source/eri_sf.c: 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); ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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': liberi-091216/source/eri_ll.c:632:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax = &alp[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_Alpha_d': liberi-091216/source/eri_ll.c:798:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax = &alp[ndalp]; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1073:11: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &p[ndp]; ^ 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:1220:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1231:3: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] for (j=0; jM; ^ 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:1938:11: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/sbt/linear/eri_linfsbt.o liberi-091216/source/sbt/linear/eri_linfsbt.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:2699:5: warning: suggest parentheses around assignment used as truth value [-Wparentheses] if (fp=input_find("FermiEps || (cal_partial_charge && (FermiEpsFermiEps || (cal_partial_charge && (FermiEps= 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:1127:13: warning: 'tmp_array' may be used uninitialized in this function [-Wmaybe-uninitialized] free(tmp_array); /* freeing of array */ ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx.o exx.c exx.c: In function 'EXX_New': exx.c:161:19: warning: 'nshell_ep' may be used uninitialized in this function [-Wmaybe-uninitialized] self->nshell_ep = nshell_ep; ^ exx.c:136:7: 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, ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_vector.o exx_vector.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_log.o exx_log.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:10:0: exx_interface_openmx.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_interface_openmx.c:10:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ exx_interface_openmx.c: In function 'EXX_on_OpenMX_Init': exx_interface_openmx.c:256:18: 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, ^ exx_interface_openmx.c:256:18: warning: 'system_type' may be used uninitialized in this function [-Wmaybe-uninitialized] mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_debug.o exx_debug.c mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_xc.o exx_xc.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:4:0: exx_debug.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_debug.c:4:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ In file included from exx_xc.c:11:0: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_xc.c:11:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o exx_rhox.o exx_rhox.c 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; ^ 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:7:0: exx_rhox.c: At top level: 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 */ ^ openmx_common.h:88:12: warning: 'NfundamentalNum' defined but not used [-Wunused-variable] static int NfundamentalNum=4; ^ openmx_common.h:89:12: warning: 'fundamentalNum' defined but not used [-Wunused-variable] static int fundamentalNum[4]={2,3,5,7}; ^ In file included from exx_rhox.c:7:0: openmx_common.h:3952:12: warning: 'NBLK' defined but not used [-Wunused-variable] static int NBLK=128; ^ exx_rhox.c: In function 'EXX_Input_DM': exx_rhox.c:163:16: 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:164:16: 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); ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri.o liberi-091216/source/eri.c liberi-091216/source/eri.c: In function 'ERI_Overlap': liberi-091216/source/eri.c:133:5: warning: passing argument 5 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' void ERI_LL_Overlap_d( ^ liberi-091216/source/eri.c:133:5: warning: passing argument 7 of 'ERI_LL_Overlap_d' from incompatible pointer type [enabled by default] ERI_LL_Overlap_d(solver, p, dp, alp1, dalp1, alp2, dalp2, cx); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:527:6: note: expected 'const double **' but argument is of type 'double **' void ERI_LL_Overlap_d( ^ 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:229:23: warning: passing argument 3 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'double (*)[3][2]' but argument is of type 'double *' void ERI_Integral_GL_d( ^ liberi-091216/source/eri.c:229:23: warning: passing argument 6 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' void ERI_Integral_GL_d( ^ liberi-091216/source/eri.c:229:23: warning: passing argument 7 of 'ERI_Integral_GL_d' from incompatible pointer type [enabled by default] R[0], R[1], R[2], cx12, cx34, 1e-10, scr, lmax_gl); ^ In file included from liberi-091216/source/eri.c:14:0: liberi-091216/source/eri.h:571:6: note: expected 'const double **' but argument is of type 'double **' void ERI_Integral_GL_d( ^ 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; ^ liberi-091216/source/eri.c: 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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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; ^ liberi-091216/source/eri_sf.c: 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:632:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax = &alp[ndalp]; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:798:14: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax = &alp[ndalp]; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -fopenmp -I./liberi-091216/source -g -c -o liberi-091216/source/eri_gtbl.o liberi-091216/source/eri_gtbl.c liberi-091216/source/eri_ll.c: In function 'ERI_LL_Overlap': liberi-091216/source/eri_ll.c:1071:11: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1073:11: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] pmax = &p[ndp]; ^ 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:1220:15: warning: 'ndalp' may be used uninitialized in this function [-Wmaybe-uninitialized] amax1 = &a1[ndalp]; ^ liberi-091216/source/eri_ll.c:1231:3: warning: 'ndp' may be used uninitialized in this function [-Wmaybe-uninitialized] for (j=0; jM; ^ 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:1938:11: warning: 'ndglf' may be used uninitialized in this function [-Wmaybe-uninitialized] fmax1 = &F1[ndglf]; ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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 -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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; ^ liberi-091216/source/sbt/linear/eri_linfsbt.c: At top level: liberi-091216/source/sbt/linear/eri_linfsbt.c:83:19: warning: 'S0_asymptotic' defined but not used [-Wunused-function] ERI_INLINE double S0_asymptotic( ^ mpicc -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -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:2699:5: 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 = -18.453719725611 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 = -15.939028795326 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 = -15.760835299660 dUele = 0.000278906364 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 = 0.000069733860 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 = 12.30142 Set_OLP_Kin = 0.56122 Set_Nonlocal = 1.00813 Set_ProExpn_VNA = 1.16196 Set_Hamiltonian = 1.71980 Poisson = 1.33554 diagonalization = 0.01717 Mixing_DM = 0.00261 Force = 1.93035 Total_Energy = 2.97303 Set_Aden_Grid = 0.17194 Set_Orbitals_Grid = 0.22362 Set_Density_Grid = 1.15649 RestartFileDFT = 0.00559 Mulliken_Charge = 0.00500 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 22.867 0 22.867 readfile = 0 8.255 0 8.255 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.100 0 1.100 DFT = 0 12.301 0 12.301 *** In DFT *** Set_OLP_Kin = 0 0.561 0 0.561 Set_Nonlocal = 0 1.008 0 1.008 Set_ProExpn_VNA = 0 1.162 0 1.162 Set_Hamiltonian = 0 1.720 0 1.720 Poisson = 0 1.336 0 1.336 Diagonalization = 0 0.017 0 0.017 Mixing_DM = 0 0.003 0 0.003 Force = 0 1.930 0 1.930 Total_Energy = 0 2.973 0 2.973 Set_Aden_Grid = 0 0.172 0 0.172 Set_Orbitals_Grid = 0 0.224 0 0.224 Set_Density_Grid = 0 1.156 0 1.156 RestartFileDFT = 0 0.006 0 0.006 Mulliken_Charge = 0 0.005 0 0.005 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.029 0 0.029 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 = -88.053364029879 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 = -107.726799575836 dUele = 19.673435545956 NormRD = 3.683552051030 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 = -108.342196986098 dUele = 0.615397410262 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 = -120.031340833956 dUele = 11.689143847858 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 = -127.641735312218 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 = -142.115662208268 dUele = 14.473926896049 NormRD = 0.042899603262 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 = -143.865184375908 dUele = 1.749522167640 NormRD = 0.037412087044 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 = -143.926628278795 dUele = 0.061443902887 NormRD = 0.036835129378 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 = -144.247970050809 dUele = 0.321341772014 NormRD = 0.014792011808 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 = -144.303190898076 dUele = 0.055220847267 NormRD = 0.008385348728 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 = -144.319869269692 dUele = 0.016678371616 NormRD = 0.004868419151 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 = -144.321730668155 dUele = 0.001861398463 NormRD = 0.001934045575 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 = -144.322066322537 dUele = 0.000335654382 NormRD = 0.000515124709 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 = -144.322356999288 dUele = 0.000290676751 NormRD = 0.000325733685 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 = -144.322620303674 dUele = 0.000263304386 NormRD = 0.000141748598 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 = -144.322712597747 dUele = 0.000092294073 NormRD = 0.000062670793 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 = -144.322732332034 dUele = 0.000019734287 NormRD = 0.000007285197 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 = -144.322752341820 dUele = 0.000020009787 NormRD = 0.000008914947 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 = 0.000002705278 NormRD = 0.000004656833 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 = 0.000000222206 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 = -144.322755207577 dUele = 0.000000061728 NormRD = 0.000000389457 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 = -144.322755142203 dUele = 0.000000065374 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 = -144.322755096205 dUele = 0.000000045998 NormRD = 0.000000059681 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 = -144.322755077468 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 = -144.322755065227 dUele = 0.000000012241 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 = -144.322755062613 dUele = 0.000000002615 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 = -144.322755062204 dUele = 0.000000000409 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 = -144.322755062204 Ukin = 219.148217549971 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346218 Unl = -22.485311765416 Uxc0 = -54.793347615047 Uxc1 = -54.793347615047 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962018 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 = 181.94269 Set_OLP_Kin = 8.06789 Set_Nonlocal = 24.54210 Set_ProExpn_VNA = 16.28320 Set_Hamiltonian = 10.31509 Poisson = 1.03648 diagonalization = 50.72721 Mixing_DM = 11.60223 Force = 8.63915 Total_Energy = 38.03704 Set_Aden_Grid = 0.37170 Set_Orbitals_Grid = 0.61075 Set_Density_Grid = 9.26877 RestartFileDFT = 0.01432 Mulliken_Charge = 0.02389 FFT(2D)_Density = 1.25834 ******************************************************* 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 = 0 191.434 0 191.434 readfile = 0 4.474 0 4.474 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.018 0 1.018 DFT = 0 181.943 0 181.943 *** In DFT *** Set_OLP_Kin = 0 8.068 0 8.068 Set_Nonlocal = 0 24.542 0 24.542 Set_ProExpn_VNA = 0 16.283 0 16.283 Set_Hamiltonian = 0 10.315 0 10.315 Poisson = 0 1.036 0 1.036 Diagonalization = 0 50.727 0 50.727 Mixing_DM = 0 11.602 0 11.602 Force = 0 8.639 0 8.639 Total_Energy = 0 38.037 0 38.037 Set_Aden_Grid = 0 0.372 0 0.372 Set_Orbitals_Grid = 0 0.611 0 0.611 Set_Density_Grid = 0 9.269 0 9.269 RestartFileDFT = 0 0.014 0 0.014 Mulliken_Charge = 0 0.024 0 0.024 FFT(2D)_Density = 0 1.258 0 1.258 Others = 0 1.145 0 1.145 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 = 0.511609255144 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 = 0.000804852043 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 = 0.000160582692 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 = 0.080329588938 NormRD = 0.239201184232 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 = 0.236397493502 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 = 0.045583133836 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 = 0.000000017103 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 = 0.000051984346 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 = 0.028394293736 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 = -4.863419598389 dUele = 0.000000167311 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 = 18.78512 Set_OLP_Kin = 0.07643 Set_Nonlocal = 0.07581 Set_ProExpn_VNA = 0.12861 Set_Hamiltonian = 14.70631 Poisson = 2.22429 diagonalization = 0.02622 Mixing_DM = 0.00282 Force = 0.19803 Total_Energy = 0.28020 Set_Aden_Grid = 0.02818 Set_Orbitals_Grid = 0.12127 Set_Density_Grid = 0.85394 RestartFileDFT = 0.00583 Mulliken_Charge = 0.00974 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 1 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.172437767436 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 = -4.982098064276 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 = 0.072747660232 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 = 3.75727 Set_OLP_Kin = 0.04739 Set_Nonlocal = 0.07540 Set_ProExpn_VNA = 0.12639 Set_Hamiltonian = 2.41053 Poisson = 0.36961 diagonalization = 0.00469 Mixing_DM = 0.00056 Force = 0.19274 Total_Energy = 0.25097 Set_Aden_Grid = 0.02471 Set_Orbitals_Grid = 0.07858 Set_Density_Grid = 0.15654 RestartFileDFT = 0.00857 Mulliken_Charge = 0.00181 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 = 0.129874616997 NormRD = 1.710268398873 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 = 1.257343388942 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 = 0.372788693650 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 = -5.747843238145 dUele = 0.000003602632 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 = 0.000003929004 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 = 0.000000000024 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 = -5.729697811770 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 = 0.002572977569 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= 0.105137343422 Uele = -5.732252303309 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= 0.140151526353 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= 0.159171310350 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= 0.159171310350 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= 0.159171310350 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= 0.159171310350 Uele = -5.728638594157 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= 0.159171310350 Uele = -5.728499959427 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= 0.159171310350 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= 0.159171310350 Uele = -5.728499825582 dUele = 0.000000005167 NormRD = 0.000000000139 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 = 0.379666058352 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825706 dUele = 0.000000000124 NormRD = 0.000000000039 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 = -5.709634400534 dUele = 0.018865425172 NormRD = 0.003296564376 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 = -5.711414254403 dUele = 0.001779853868 NormRD = 0.005567110005 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= 0.105216382842 Uele = -5.711397748018 dUele = 0.000016506384 NormRD = 0.005540591316 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= 0.140370899189 Uele = -5.709670591793 dUele = 0.001727156226 NormRD = 0.002772733565 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= 0.160336956469 Uele = -5.708530132651 dUele = 0.001140459141 NormRD = 0.000978447388 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= 0.160336956469 Uele = -5.708111374523 dUele = 0.000418758128 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= 0.160336956469 Uele = -5.708024995512 dUele = 0.000086379010 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= 0.160336956469 Uele = -5.708262492148 dUele = 0.000237496636 NormRD = 0.000305283514 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= 0.160336956469 Uele = -5.708068554444 dUele = 0.000193937704 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= 0.160336956469 Uele = -5.708068204804 dUele = 0.000000349640 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= 0.160336956469 Uele = -5.708068208816 dUele = 0.000000004012 NormRD = 0.000000000566 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 = 0.333812737219 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209196 dUele = 0.000000000379 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 = -5.688391470574 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= 0.105500024432 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= 0.140983962657 Uele = -5.687688038133 dUele = 0.001458443223 NormRD = 0.002352628636 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= 0.162994731746 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= 0.162994731746 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= 0.162994731746 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= 0.162994731746 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= 0.162994731746 Uele = -5.686372786480 dUele = 0.000281310645 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= 0.162994731746 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= 0.162994731746 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 = -5.686372181099 dUele = 0.000000000115 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 = -5.665789856007 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 = 0.000544830403 NormRD = 0.003571305265 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= 0.106616827288 Uele = -5.665234617108 dUele = 0.000010408496 NormRD = 0.003554517489 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= 0.143133859096 Uele = -5.664130795752 dUele = 0.001103821356 NormRD = 0.001795383378 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= 0.171221105562 Uele = -5.663413552971 dUele = 0.000717242781 NormRD = 0.000727165279 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= 0.171221105562 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= 0.171221105562 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= 0.171221105562 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= 0.171221105562 Uele = -5.663202798463 dUele = 0.000388198483 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= 0.171221105562 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= 0.171221105562 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= 0.171221105562 Uele = -5.663201914299 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 = -5.663201914299 dUele = 0.000000000000 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= 0.001599040932 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= 0.114899454819 Uele = -5.639312178662 dUele = 0.000009003134 NormRD = 0.002039119052 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= 0.158203938307 Uele = -5.638670534660 dUele = 0.000641644003 NormRD = 0.001066842648 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= 0.227436357578 Uele = -5.638286648427 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= 0.227436357578 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= 0.227436357578 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= 0.227436357578 Uele = -5.638172469656 dUele = 0.000046274951 NormRD = 0.000199843642 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= 0.227436357578 Uele = -5.638297244661 dUele = 0.000124775005 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= 0.227436357578 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= 0.227436357578 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= 0.227436357578 Uele = -5.638295458342 dUele = 0.000000000544 NormRD = 0.000000000001 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 = -5.638295458342 Ukin = 14.346850552718 UH0 = -28.290711366743 UH1 = 0.109180652485 Una = -16.057280549794 Unl = 3.209219921414 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462449 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050579 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 = 15.65027 Set_OLP_Kin = 0.05014 Set_Nonlocal = 0.07454 Set_ProExpn_VNA = 0.12352 Set_Hamiltonian = 12.01868 Poisson = 1.92992 diagonalization = 0.02284 Mixing_DM = 0.00208 Force = 0.20542 Total_Energy = 0.25442 Set_Aden_Grid = 0.02771 Set_Orbitals_Grid = 0.12560 Set_Density_Grid = 0.76013 RestartFileDFT = 0.00565 Mulliken_Charge = 0.00862 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 48.456 0 48.456 readfile = 0 9.445 0 9.445 truncation = 0 0.000 0 0.000 MD_pac = 0 0.002 0 0.002 OutData = 0 0.369 0 0.369 DFT = 0 38.193 0 38.193 *** In DFT *** Set_OLP_Kin = 0 0.174 0 0.174 Set_Nonlocal = 0 0.226 0 0.226 Set_ProExpn_VNA = 0 0.379 0 0.379 Set_Hamiltonian = 0 29.136 0 29.136 Poisson = 0 4.524 0 4.524 Diagonalization = 0 0.054 0 0.054 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.596 0 0.596 Total_Energy = 0 0.786 0 0.786 Set_Aden_Grid = 0 0.081 0 0.081 Set_Orbitals_Grid = 0 0.325 0 0.325 Set_Density_Grid = 0 1.771 0 1.771 RestartFileDFT = 0 0.020 0 0.020 Mulliken_Charge = 0 0.020 0 0.020 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.097 0 0.097 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_=0x9655fe0 src_=0x9655fe0 len_=160 internal ABORT - process 0 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== real 4m31.226s user 4m25.189s sys 0m3.480s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 22.87 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 191.43 diff Utot= 0.000000000011 diff Force= 0.000000000002 3 input_example/CO.dat Elapsed time(s)= 48.46 diff Utot= 0.000000000000 diff Force= 0.000000000013 ~/build/BUILD/openmx3.8 + popd + module unload mpi/mpich-x86_64 ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/mpich-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' unset 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' unset 'LOADEDMODULES;' '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_PYTHON_SITEARCH;' unset 'MPI_SUFFIX;' unset 'MPI_SYSCONFIG;' 'PATH="/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH=":/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' unset 'PYTHONPATH;' unset '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ==";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset LD_LIBRARY_PATH ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ unset LOADEDMODULES ++ 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_PYTHON_SITEARCH ++ unset MPI_SUFFIX ++ unset MPI_SYSCONFIG ++ PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin ++ export PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset PYTHONPATH ++ unset _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ++ : -s sh + eval + for mpi in mpich openmpi + module load mpi/openmpi-x86_64 ++ /usr/share/lmod/lmod/libexec/lmod bash load mpi/openmpi-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' 'LD_LIBRARY_PATH="/usr/lib64/openmpi/lib";' export 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'LOADEDMODULES="mpi/openmpi-x86_64";' export 'LOADEDMODULES;' 'MANPATH="/usr/share/man/openmpi-x86_64:/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-x86_64";' 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-x86_64";' export 'MPI_INCLUDE;' 'MPI_LIB="/usr/lib64/openmpi/lib";' export 'MPI_LIB;' 'MPI_MAN="/usr/share/man/openmpi-x86_64";' export 'MPI_MAN;' 'MPI_PYTHON2_SITEARCH="/usr/lib64/python2.7/site-packages/openmpi";' export 'MPI_PYTHON2_SITEARCH;' 'MPI_PYTHON3_SITEARCH="/usr/lib64/python3.4/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-x86_64";' export 'MPI_SYSCONFIG;' 'PATH="/usr/lib64/openmpi/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH="/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' '_LMFILES_="/usr/share/modulefiles/mpi/openmpi-x86_64";' export '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="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";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ LD_LIBRARY_PATH=/usr/lib64/openmpi/lib ++ export LD_LIBRARY_PATH ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ LOADEDMODULES=mpi/openmpi-x86_64 ++ export LOADEDMODULES ++ MANPATH=/usr/share/man/openmpi-x86_64:/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-x86_64 ++ 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-x86_64 ++ export MPI_INCLUDE ++ MPI_LIB=/usr/lib64/openmpi/lib ++ export MPI_LIB ++ MPI_MAN=/usr/share/man/openmpi-x86_64 ++ export MPI_MAN ++ MPI_PYTHON2_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON2_SITEARCH ++ MPI_PYTHON3_SITEARCH=/usr/lib64/python3.4/site-packages/openmpi ++ export MPI_PYTHON3_SITEARCH ++ MPI_PYTHON_SITEARCH=/usr/lib64/python2.7/site-packages/openmpi ++ export MPI_PYTHON_SITEARCH ++ MPI_SUFFIX=_openmpi ~/build/BUILD/openmx3.8/openmpi ~/build/BUILD/openmx3.8 ++ export MPI_SUFFIX ++ MPI_SYSCONFIG=/etc/openmpi-x86_64 ++ export MPI_SYSCONFIG ++ PATH=/usr/lib64/openmpi/bin:/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin ++ export PATH ++ PKG_CONFIG_PATH=/usr/lib64/openmpi/lib/pkgconfig::/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ _LMFILES_=/usr/share/modulefiles/mpi/openmpi-x86_64 ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=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 ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ++ : -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 = -18.453719725611 dUele = 6.172531469724 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 = -18.212665837340 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 = -16.422350905367 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 = -15.939028795326 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 = -15.762689363079 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 = -15.760835299660 dUele = 0.000278906364 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 = -15.760906658714 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 = 12.80320 Set_OLP_Kin = 0.57918 Set_Nonlocal = 1.00775 Set_ProExpn_VNA = 1.16185 Set_Hamiltonian = 1.76344 Poisson = 1.39937 diagonalization = 0.02058 Mixing_DM = 0.00288 Force = 2.14510 Total_Energy = 3.07678 Set_Aden_Grid = 0.16840 Set_Orbitals_Grid = 0.21423 Set_Density_Grid = 1.22566 RestartFileDFT = 0.00732 Mulliken_Charge = 0.00242 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 23.621 0 23.621 readfile = 0 8.434 0 8.434 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.181 0 1.181 DFT = 0 12.803 0 12.803 *** In DFT *** Set_OLP_Kin = 0 0.579 0 0.579 Set_Nonlocal = 0 1.008 0 1.008 Set_ProExpn_VNA = 0 1.162 0 1.162 Set_Hamiltonian = 0 1.763 0 1.763 Poisson = 0 1.399 0 1.399 Diagonalization = 0 0.021 0 0.021 Mixing_DM = 0 0.003 0 0.003 Force = 0 2.145 0 2.145 Total_Energy = 0 3.077 0 3.077 Set_Aden_Grid = 0 0.168 0 0.168 Set_Orbitals_Grid = 0 0.214 0 0.214 Set_Density_Grid = 0 1.226 0 1.226 RestartFileDFT = 0 0.007 0 0.007 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.028 0 0.028 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 = -88.053364029879 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 = 19.673435545956 NormRD = 3.683552051030 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 = -108.342196986097 dUele = 0.615397410262 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 = 11.689143847858 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 = -127.641735312218 dUele = 7.610394478263 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 = -142.115662065441 dUele = 14.473926753224 NormRD = 0.042899591102 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 = -143.865184937977 dUele = 1.749522872536 NormRD = 0.037412038032 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 = -143.926628853055 dUele = 0.061443915077 NormRD = 0.036835151363 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 = -144.247970194673 dUele = 0.321341341618 NormRD = 0.014791967135 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 = -144.303190855693 dUele = 0.055220661021 NormRD = 0.008385309258 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 = -144.319869262766 dUele = 0.016678407072 NormRD = 0.004868413955 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 = -144.321730681566 dUele = 0.001861418800 NormRD = 0.001934047159 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 = -144.322066334154 dUele = 0.000335652588 NormRD = 0.000515124543 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 = -144.322357005659 dUele = 0.000290671505 NormRD = 0.000325732878 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 = -144.322620305687 dUele = 0.000263300028 NormRD = 0.000141748299 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 = -144.322712598116 dUele = 0.000092292429 NormRD = 0.000062670635 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 = -144.322732332101 dUele = 0.000019733985 NormRD = 0.000007285189 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 = -144.322752341796 dUele = 0.000020009695 NormRD = 0.000008914871 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 = -144.322755047083 dUele = 0.000002705287 NormRD = 0.000004656784 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 = -144.322755269291 dUele = 0.000000222208 NormRD = 0.000000890572 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 = -144.322755207567 dUele = 0.000000061724 NormRD = 0.000000389457 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 = -144.322755142201 dUele = 0.000000065366 NormRD = 0.000000210596 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 = -144.322755096203 dUele = 0.000000045998 NormRD = 0.000000059680 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 = -144.322755077467 dUele = 0.000000018736 NormRD = 0.000000019168 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 = -144.322755065229 dUele = 0.000000012238 NormRD = 0.000000011297 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 = -144.322755062612 dUele = 0.000000002617 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 = -144.322755062204 dUele = 0.000000000408 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 = -144.322755062204 Ukin = 219.148217549972 UH0 = -2843.055056298982 UH1 = 4.224145799981 Una = -152.295155346217 Unl = -22.485311765417 Uxc0 = -54.793347615046 Uxc1 = -54.793347615046 Ucore = 2560.202650328739 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -343.847204962017 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 = 195.43688 Set_OLP_Kin = 8.13439 Set_Nonlocal = 24.78936 Set_ProExpn_VNA = 16.65343 Set_Hamiltonian = 11.81908 Poisson = 1.12677 diagonalization = 52.40351 Mixing_DM = 18.47092 Force = 9.72397 Total_Energy = 37.47030 Set_Aden_Grid = 0.50380 Set_Orbitals_Grid = 0.66865 Set_Density_Grid = 11.08864 RestartFileDFT = 0.02254 Mulliken_Charge = 0.01354 FFT(2D)_Density = 1.40727 ******************************************************* 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 = 0 205.243 0 205.243 readfile = 0 4.541 0 4.541 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.167 0 1.167 DFT = 0 195.437 0 195.437 *** In DFT *** Set_OLP_Kin = 0 8.134 0 8.134 Set_Nonlocal = 0 24.789 0 24.789 Set_ProExpn_VNA = 0 16.653 0 16.653 Set_Hamiltonian = 0 11.819 0 11.819 Poisson = 0 1.127 0 1.127 Diagonalization = 0 52.404 0 52.404 Mixing_DM = 0 18.471 0 18.471 Force = 0 9.724 0 9.724 Total_Energy = 0 37.470 0 37.470 Set_Aden_Grid = 0 0.504 0 0.504 Set_Orbitals_Grid = 0 0.669 0 0.669 Set_Density_Grid = 0 11.089 0 11.089 RestartFileDFT = 0 0.023 0 0.023 Mulliken_Charge = 0 0.014 0 0.014 FFT(2D)_Density = 0 1.407 0 1.407 Others = 0 1.141 0 1.141 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 = 2.450554261103 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 = 0.511609255144 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 = 0.000000121583 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 = 0.096815151325 NormRD = 0.301229913903 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 = 0.018854016512 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 = -4.922216149139 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 = -4.814452772523 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 = 0.000051984346 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 = -4.888774880843 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 = -4.888774691045 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 = 0.000000000099 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 = 0.206956720736 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 = 0.028394293736 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 = 0.000006711892 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 = 0.057325150741 NormRD = 0.171392596422 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= 0.044928402879 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 = 0.024212543561 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 = -4.833172981323 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 = 14.063275510980 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 = 19.34535 Set_OLP_Kin = 0.17303 Set_Nonlocal = 0.07821 Set_ProExpn_VNA = 0.14183 Set_Hamiltonian = 14.95274 Poisson = 2.31055 diagonalization = 0.03746 Mixing_DM = 0.00251 Force = 0.25805 Total_Energy = 0.29368 Set_Aden_Grid = 0.02748 Set_Orbitals_Grid = 0.14183 Set_Density_Grid = 0.88572 RestartFileDFT = 0.00578 Mulliken_Charge = 0.00384 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 = -5.100921065903 dUele = 0.244110719465 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 = -4.982098064276 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 = -5.171838634021 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 = -5.285908312149 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 = 0.072747660232 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 = -5.308054936161 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 = -5.308404336604 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 = -5.308405651831 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 = -5.308400959155 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 = -5.308401059033 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 = -5.308401059727 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 = -5.308401059727 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 = 4.04724 Set_OLP_Kin = 0.11997 Set_Nonlocal = 0.07484 Set_ProExpn_VNA = 0.14901 Set_Hamiltonian = 2.45972 Poisson = 0.41304 diagonalization = 0.00714 Mixing_DM = 0.00058 Force = 0.25071 Total_Energy = 0.25771 Set_Aden_Grid = 0.02684 Set_Orbitals_Grid = 0.09399 Set_Density_Grid = 0.17268 RestartFileDFT = 0.01200 Mulliken_Charge = 0.00071 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.109531763438 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= 0.076432770573 Uele = -5.221522391325 dUele = 0.129874616997 NormRD = 1.710268398877 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 = 0.041160002800 NormRD = 1.257343388947 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 = 0.372788693650 NormRD = 0.310111482933 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 = 0.203078889951 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 = -5.731585025741 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 = 0.001570474621 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 = -5.782504421892 dUele = 0.052489870772 NormRD = 0.054714891145 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 = 0.045351736845 NormRD = 0.017179940859 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 = -5.747846840777 dUele = 0.010694155731 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 = -5.747843238145 dUele = 0.000003602632 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 = -5.747836183502 dUele = 0.000003125640 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 = -5.747836203607 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 = 0.426627733649 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.747836200639 dUele = 0.000000000024 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 = 0.002572977569 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= 0.105137343414 Uele = -5.732252303309 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= 0.140151526348 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 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= 0.159171310348 Uele = -5.728499959427 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= 0.159171310348 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= 0.159171310348 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 = 0.379666058345 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.728499825690 dUele = 0.000000000112 NormRD = 0.000000000037 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 = -5.709634400518 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 = -5.711414254410 dUele = 0.001779853891 NormRD = 0.005567110016 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= 0.105216382850 Uele = -5.711397748025 dUele = 0.000016506384 NormRD = 0.005540591327 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= 0.140370899188 Uele = -5.709670591796 dUele = 0.001727156229 NormRD = 0.002772733570 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= 0.160336956449 Uele = -5.708530132652 dUele = 0.001140459144 NormRD = 0.000978447390 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= 0.160336956449 Uele = -5.708111374523 dUele = 0.000418758129 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= 0.160336956449 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= 0.160336956449 Uele = -5.708262492147 dUele = 0.000237496635 NormRD = 0.000305283512 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= 0.160336956449 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= 0.160336956449 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= 0.160336956449 Uele = -5.708068208825 dUele = 0.000000004020 NormRD = 0.000000000564 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 = 0.333812737218 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.708068209197 dUele = 0.000000000372 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 = -5.689160380929 dUele = 0.000768910354 NormRD = 0.004711838675 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= 0.105500024429 Uele = -5.689146481357 dUele = 0.000013899573 NormRD = 0.004689454521 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= 0.140983962654 Uele = -5.687688038134 dUele = 0.001458443223 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= 0.162994731739 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= 0.162994731739 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= 0.162994731739 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= 0.162994731739 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= 0.162994731739 Uele = -5.686372786480 dUele = 0.000281310645 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= 0.162994731739 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= 0.162994731739 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 = 0.289250081802 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.686372181094 dUele = 0.000000000110 NormRD = 0.000000000002 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 = -5.665789856002 dUele = 0.020582325092 NormRD = 0.003310436804 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 = -5.665245025606 dUele = 0.000544830396 NormRD = 0.003571305269 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= 0.106616827279 Uele = -5.665234617110 dUele = 0.000010408496 NormRD = 0.003554517492 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= 0.143133859083 Uele = -5.664130795753 dUele = 0.001103821357 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= 0.171221105521 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= 0.171221105521 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= 0.171221105521 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= 0.171221105521 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= 0.171221105521 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= 0.171221105521 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= 0.171221105521 Uele = -5.663201913171 dUele = 0.000000038913 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= 0.171221105521 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 = 0.246211675793 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 Uele = -5.663201914298 dUele = 0.000000000002 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= 0.114899454794 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= 0.158203938285 Uele = -5.638670534660 dUele = 0.000641644003 NormRD = 0.001066842648 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= 0.227436357503 Uele = -5.638286648427 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= 0.227436357503 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= 0.227436357503 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= 0.227436357503 Uele = -5.638172469656 dUele = 0.000046274950 NormRD = 0.000199843641 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= 0.227436357503 Uele = -5.638297244661 dUele = 0.000124775005 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= 0.227436357503 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= 0.227436357503 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= 0.227436357503 Uele = -5.638295458329 dUele = 0.000000000532 NormRD = 0.000000000002 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 = -5.638295458329 Ukin = 14.346850552718 UH0 = -28.290711366744 UH1 = 0.109180652485 Una = -16.057280549795 Unl = 3.209219921416 Uxc0 = -2.743262361555 Uxc1 = -2.743262361555 Ucore = 10.215684462451 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -21.953581050578 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 = 16.26449 Set_OLP_Kin = 0.10270 Set_Nonlocal = 0.07617 Set_ProExpn_VNA = 0.14114 Set_Hamiltonian = 12.41916 Poisson = 1.96995 diagonalization = 0.03390 Mixing_DM = 0.00188 Force = 0.26024 Total_Energy = 0.25431 Set_Aden_Grid = 0.02651 Set_Orbitals_Grid = 0.13757 Set_Density_Grid = 0.80481 RestartFileDFT = 0.00574 Mulliken_Charge = 0.00315 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 3 ******************************************************* SD_scaling= 1.259817324989 |Maximum force| (Hartree/Bohr) = 0.026365123009 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 50.046 0 50.046 readfile = 0 9.531 0 9.531 truncation = 0 0.000 0 0.000 MD_pac = 0 0.002 0 0.002 OutData = 0 0.396 0 0.396 DFT = 0 39.657 0 39.657 *** In DFT *** Set_OLP_Kin = 0 0.396 0 0.396 Set_Nonlocal = 0 0.229 0 0.229 Set_ProExpn_VNA = 0 0.432 0 0.432 Set_Hamiltonian = 0 29.832 0 29.832 Poisson = 0 4.694 0 4.694 Diagonalization = 0 0.079 0 0.079 Mixing_DM = 0 0.005 0 0.005 Force = 0 0.769 0 0.769 Total_Energy = 0 0.806 0 0.806 Set_Aden_Grid = 0 0.081 0 0.081 Set_Orbitals_Grid = 0 0.373 0 0.373 Set_Density_Grid = 0 1.863 0 1.863 RestartFileDFT = 0 0.024 0 0.024 Mulliken_Charge = 0 0.008 0 0.008 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.068 0 0.068 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) 0.000000005 Angles 76.600813860 169.711642212 Total Orbital Moment (muB) 0.000000004 Angles 66.721717353 -88.658958468 Total Moment (muB) 0.000000006 Angles 63.721704144 209.052205131 Mixing_weight= 0.001000000000 Uele = -36.869452198533 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) 0.000000005 Angles 91.864510398 154.647221522 Total Orbital Moment (muB) 0.000000006 Angles 29.265697187 93.407774590 Total Moment (muB) 0.000000008 Angles 54.315814820 133.270980928 Mixing_weight= 0.012073470643 Uele = -36.820798314998 dUele = 0.048653883535 NormRD = 0.957691899658 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) 0.000000005 Angles 128.450998694 73.282405907 Total Orbital Moment (muB) 0.000000004 Angles 145.704815333 88.641976651 Total Moment (muB) 0.000000009 Angles 135.801707219 78.435687375 Mixing_weight= 0.018473518661 Uele = -32.864301593882 dUele = 3.956496721116 NormRD = 0.563692969806 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 17.55) 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) 0.000000006 Angles 128.496218181 74.894638360 Total Orbital Moment (muB) 0.000000005 Angles 171.893412982 85.673480878 Total Moment (muB) 0.000000010 Angles 148.188131833 76.297897328 Mixing_weight= 0.300000000000 Uele = -32.859868694240 dUele = 0.004432899643 NormRD = 0.553443811865 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) 0.000000003 Angles 38.988378741 -81.754858575 Total Orbital Moment (muB) 0.000000020 Angles 57.530907018 89.774485060 Total Moment (muB) 0.000000020 Angles 48.842646465 88.697615846 Mixing_weight= 0.300000000000 Uele = -32.868051838082 dUele = 0.008183143842 NormRD = 0.457934956249 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) 0.000000003 Angles 124.513642639 74.551219325 Total Orbital Moment (muB) 0.000000020 Angles 151.786129837 -89.867501285 Total Moment (muB) 0.000000020 Angles 159.091432077 -85.151888619 Mixing_weight= 0.300000000000 Uele = -32.861463860499 dUele = 0.006587977583 NormRD = 0.378447968883 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 (110.65 -19.46) 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 ( 69.28 160.47) 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) 0.000000003 Angles 98.387107709 12.913651129 Total Orbital Moment (muB) 0.000000389 Angles 41.545811395 90.010852660 Total Moment (muB) 0.000000389 Angles 41.659344093 89.391567639 Mixing_weight= 0.300000000000 Uele = -32.767242055759 dUele = 0.094221804740 NormRD = 0.071512917157 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 (106.00 -14.68) 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 ( 74.56 165.87) 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) 0.000000007 Angles 79.398788296 184.019454041 Total Orbital Moment (muB) 0.000002949 Angles 138.581633485 -89.995870409 Total Moment (muB) 0.000002948 Angles 138.556648436 269.792238441 Mixing_weight= 0.300000000000 Uele = -32.749465707946 dUele = 0.017776347813 NormRD = 0.021638809574 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 (103.87 -12.61) 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 ( 73.40 164.72) 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 96.746189507 107.236769370 Total Orbital Moment (muB) 0.000014091 Angles 41.476203641 90.003852856 Total Moment (muB) 0.000014095 Angles 41.499573707 90.017013131 Mixing_weight= 0.300000000000 Uele = -32.744410474664 dUele = 0.005055233282 NormRD = 0.004327788853 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 (115.00 -24.35) 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 ( 87.62 177.89) Ml+s 4.75 ( 42.00 79.00) Sum of MulP: up = 18.75381 down = 9.24619 total= 28.00000 ideal(neutral)= 28.00000 Total Spin Moment (muB) 0.000000027 Angles 139.820352696 -72.642080980 Total Orbital Moment (muB) 0.000118380 Angles 138.527786755 -89.996465626 Total Moment (muB) 0.000118406 Angles 138.528360420 -89.992724436 Mixing_weight= 0.300000000000 Uele = -32.743077599010 dUele = 0.001332875654 NormRD = 0.002053610035 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 (103.55 -12.30) 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 ( 73.50 164.82) 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) 0.000000007 Angles 88.704856107 120.364088082 Total Orbital Moment (muB) 0.000015169 Angles 41.475363649 90.003810621 Total Moment (muB) 0.000015173 Angles 41.492642286 90.024681449 Mixing_weight= 0.300000000000 Uele = -32.743010825660 dUele = 0.000066773350 NormRD = 0.000998953867 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 (105.05 -13.74) 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 ( 74.98 166.28) 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) 0.000000003 Angles 94.605435800 151.786733686 Total Orbital Moment (muB) 0.000000124 Angles 140.576869639 -89.973270010 Total Moment (muB) 0.000000124 Angles 141.084255213 268.274963821 Mixing_weight= 0.300000000000 Uele = -32.742732609408 dUele = 0.000278216251 NormRD = 0.000356287230 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 (105.04 -13.74) 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 ( 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) 0.000000002 Angles 119.031245767 107.433985480 Total Orbital Moment (muB) 0.000000102 Angles 141.261567255 -89.955789886 Total Moment (muB) 0.000000101 Angles 142.572191553 269.453215037 Mixing_weight= 0.300000000000 Uele = -32.742563970878 dUele = 0.000168638530 NormRD = 0.000097284814 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) 0.000000001 Angles 109.031707320 110.403230527 Total Orbital Moment (muB) 0.000000009 Angles 155.049496245 -89.588649309 Total Moment (muB) 0.000000009 Angles 161.920869313 262.654214241 Mixing_weight= 0.300000000000 Uele = -32.742528254636 dUele = 0.000035716242 NormRD = 0.000023205738 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) 0.000000003 Angles 75.259179936 178.025043446 Total Orbital Moment (muB) 0.000000004 Angles 79.235315273 89.539427152 Total Moment (muB) 0.000000006 Angles 72.757807612 128.634223609 Mixing_weight= 0.300000000000 Uele = -32.742520263617 dUele = 0.000007991019 NormRD = 0.000006673693 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) 0.000000002 Angles 56.621609836 -32.241530020 Total Orbital Moment (muB) 0.000000004 Angles 96.978264914 90.121171277 Total Moment (muB) 0.000000004 Angles 82.198347240 69.157496256 Mixing_weight= 0.300000000000 Uele = -32.742517025469 dUele = 0.000003238148 NormRD = 0.000000490010 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 89.387707745 166.295638929 Total Orbital Moment (muB) 0.000000005 Angles 82.626117322 89.909460555 Total Moment (muB) 0.000000010 Angles 85.647921227 135.458509632 Mixing_weight= 0.300000000000 Uele = -32.742516776333 dUele = 0.000000249136 NormRD = 0.000000030919 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 103.367889107 15.000700232 Total Orbital Moment (muB) 0.000000003 Angles 64.943264261 90.208027987 Total Moment (muB) 0.000000004 Angles 82.235495944 51.740927482 Mixing_weight= 0.300000000000 Uele = -32.742516764671 dUele = 0.000000011662 NormRD = 0.000000030284 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) 0.000000002 Angles 98.542856589 13.573906936 Total Orbital Moment (muB) 0.000000003 Angles 64.274927991 90.247372836 Total Moment (muB) 0.000000003 Angles 75.996292328 56.259685388 Mixing_weight= 0.300000000000 Uele = -32.742516770926 dUele = 0.000000006255 NormRD = 0.000000018579 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) 0.000000003 Angles 114.865785600 123.026295490 Total Orbital Moment (muB) 0.000000008 Angles 97.882775057 89.858443654 Total Moment (muB) 0.000000010 Angles 102.666890859 97.786111514 Mixing_weight= 0.300000000000 Uele = -32.742516776743 dUele = 0.000000005817 NormRD = 0.000000012646 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) 0.000000003 Angles 116.640272739 119.696076127 Total Orbital Moment (muB) 0.000000008 Angles 97.365932647 89.850024510 Total Moment (muB) 0.000000010 Angles 102.835048351 97.162272831 Mixing_weight= 0.300000000000 Uele = -32.742516776634 dUele = 0.000000000109 NormRD = 0.000000011563 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) 0.000000003 Angles 117.832533122 117.240148773 Total Orbital Moment (muB) 0.000000008 Angles 97.122886451 89.842941663 Total Moment (muB) 0.000000010 Angles 103.022880501 96.636551342 Mixing_weight= 0.300000000000 Uele = -32.742516776814 dUele = 0.000000000180 NormRD = 0.000000010385 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) 0.000000003 Angles 122.739750295 104.528562827 Total Orbital Moment (muB) 0.000000007 Angles 97.096163566 89.803668541 Total Moment (muB) 0.000000010 Angles 104.569089462 93.587855148 Mixing_weight= 0.300000000000 Uele = -32.742516778583 dUele = 0.000000001769 NormRD = 0.000000003063 Criterion = 0.000000000100 ******************* MD= 1 SCF=24 ******************* 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 123.043251765 103.392406705 Total Orbital Moment (muB) 0.000000008 Angles 97.600342674 89.801396715 Total Moment (muB) 0.000000010 Angles 104.948453887 93.262503975 Mixing_weight= 0.300000000000 Uele = -32.742516778717 dUele = 0.000000000134 NormRD = 0.000000002254 Criterion = 0.000000000100 ******************* MD= 1 SCF=25 ******************* 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 123.267717259 102.512610228 Total Orbital Moment (muB) 0.000000008 Angles 97.869707888 89.799887964 Total Moment (muB) 0.000000011 Angles 105.172857563 93.023234193 Mixing_weight= 0.300000000000 Uele = -32.742516778813 dUele = 0.000000000096 NormRD = 0.000000000854 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 = -32.742516778813 Ukin = 82.303682352996 UH0 = -193.568713009044 UH1 = 0.056363065319 Una = -81.177801688637 Unl = -11.651520813447 Uxc0 = -13.947406205876 Uxc1 = -8.433187464582 Ucore = 51.859370402000 Uhub = 0.023954453201 Ucs = 0.000000000007 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -174.535258908063 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 = 25.39753 Set_OLP_Kin = 0.18372 Set_Nonlocal = 0.20946 Set_ProExpn_VNA = 0.20439 Set_Hamiltonian = 14.82447 Poisson = 2.03820 diagonalization = 0.05755 Mixing_DM = 0.02447 Force = 1.10475 Total_Energy = 0.28524 Set_Aden_Grid = 0.15322 Set_Orbitals_Grid = 0.14040 Set_Density_Grid = 4.41438 RestartFileDFT = 0.04759 Mulliken_Charge = 0.00207 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 33.950 0 33.950 readfile = 0 6.148 0 6.148 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.772 0 1.772 DFT = 0 25.398 0 25.398 *** In DFT *** Set_OLP_Kin = 0 0.184 0 0.184 Set_Nonlocal = 0 0.209 0 0.209 Set_ProExpn_VNA = 0 0.204 0 0.204 Set_Hamiltonian = 0 14.824 0 14.824 Poisson = 0 2.038 0 2.038 Diagonalization = 0 0.058 0 0.058 Mixing_DM = 0 0.024 0 0.024 Force = 0 1.105 0 1.105 Total_Energy = 0 0.285 0 0.285 Set_Aden_Grid = 0 0.153 0 0.153 Set_Orbitals_Grid = 0 0.140 0 0.140 Set_Density_Grid = 0 4.414 0 4.414 RestartFileDFT = 0 0.048 0 0.048 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 1.708 0 1.708 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=0.297637 DM, time=1.126885 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=0.297045 DM, time=1.111184 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=0.297927 DM, time=1.126294 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) = -0.000000000011 Mixing_weight= 0.010000000000 Uele = -42.080880472721 dUele = 5.308065767116 NormRD = 1.855558528122 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=0.296449 DM, time=1.120317 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) = -0.000000000014 Mixing_weight= 0.200000000000 Uele = -42.071166409719 dUele = 0.009714063002 NormRD = 1.837513443986 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=0.298486 DM, time=1.113852 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) = 0.000000000103 Mixing_weight= 0.200000000000 Uele = -42.388524951165 dUele = 0.317358541445 NormRD = 1.588488859014 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=0.291932 DM, time=1.109559 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) = -0.000000000609 Mixing_weight= 0.200000000000 Uele = -43.087402053614 dUele = 0.698877102450 NormRD = 1.272857928478 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=0.296690 DM, time=1.105347 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) = 0.000000030482 Mixing_weight= 0.200000000000 Uele = -44.410595020850 dUele = 1.323192967236 NormRD = 0.653325188341 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=0.297647 DM, time=1.100432 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) = -0.000000219421 Mixing_weight= 0.200000000000 Uele = -44.108449058899 dUele = 0.302145961952 NormRD = 0.325167465642 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=0.297310 DM, time=1.100350 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) = 0.000003535526 Mixing_weight= 0.200000000000 Uele = -44.260698992631 dUele = 0.152249933732 NormRD = 0.222909556962 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=0.295435 DM, time=1.111834 1 Mn MulP 7.5561 6.5028 sum 14.0588 diff 1.0533 2 Mn MulP 6.5027 7.5561 sum 14.0588 diff -1.0534 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 = 20.99996 down = 21.00004 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000071018633 Mixing_weight= 0.200000000000 Uele = -44.189309184746 dUele = 0.071389807884 NormRD = 0.042997334216 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=0.297722 DM, time=1.106661 1 Mn MulP 7.5595 6.5170 sum 14.0765 diff 1.0425 2 Mn MulP 6.5186 7.5596 sum 14.0782 diff -1.0410 3 O MulP 3.4614 3.4613 sum 6.9226 diff 0.0001 4 O MulP 3.4614 3.4613 sum 6.9226 diff 0.0001 Sum of MulP: up = 21.00080 down = 20.99920 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.001609530740 Mixing_weight= 0.200000000000 Uele = -44.203584061431 dUele = 0.014274876685 NormRD = 0.039973958011 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=0.296209 DM, time=1.111394 1 Mn MulP 7.5582 6.5289 sum 14.0871 diff 1.0293 2 Mn MulP 6.5037 7.5565 sum 14.0602 diff -1.0529 3 O MulP 3.4626 3.4637 sum 6.9263 diff -0.0011 4 O MulP 3.4626 3.4637 sum 6.9263 diff -0.0011 Sum of MulP: up = 20.98708 down = 21.01292 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.025847843863 Mixing_weight= 0.200000000000 Uele = -44.193850432628 dUele = 0.009733628803 NormRD = 0.029783189318 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=0.294407 DM, time=1.100792 1 Mn MulP 7.5535 6.4620 sum 14.0155 diff 1.0915 2 Mn MulP 6.5715 7.5608 sum 14.1323 diff -0.9892 3 O MulP 3.4655 3.4606 sum 6.9261 diff 0.0049 4 O MulP 3.4655 3.4606 sum 6.9261 diff 0.0049 Sum of MulP: up = 21.05608 down = 20.94392 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.112157002086 Mixing_weight= 0.200000000000 Uele = -44.193863091052 dUele = 0.000012658425 NormRD = 0.102386360440 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=0.299172 DM, time=1.101531 1 Mn MulP 7.5558 6.5142 sum 14.0700 diff 1.0416 2 Mn MulP 6.5132 7.5557 sum 14.0689 diff -1.0425 3 O MulP 3.4652 3.4653 sum 6.9305 diff -0.0000 4 O MulP 3.4652 3.4653 sum 6.9305 diff -0.0000 Sum of MulP: up = 20.99948 down = 21.00052 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.001036021134 Mixing_weight= 0.200000000000 Uele = -44.188494810733 dUele = 0.005368280319 NormRD = 0.004120735436 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=0.294670 DM, time=1.097590 1 Mn MulP 7.5551 6.5119 sum 14.0670 diff 1.0433 2 Mn MulP 6.5141 7.5553 sum 14.0694 diff -1.0412 3 O MulP 3.4659 3.4659 sum 6.9318 diff 0.0001 4 O MulP 3.4659 3.4659 sum 6.9318 diff 0.0001 Sum of MulP: up = 21.00114 down = 20.99886 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = 0.002273051879 Mixing_weight= 0.200000000000 Uele = -44.187870563848 dUele = 0.000624246885 NormRD = 0.003260890618 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=0.292322 DM, time=1.091306 1 Mn MulP 7.5553 6.5131 sum 14.0684 diff 1.0422 2 Mn MulP 6.5129 7.5553 sum 14.0682 diff -1.0424 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 = 20.99989 down = 21.00011 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000224342035 Mixing_weight= 0.200000000000 Uele = -44.187200278805 dUele = 0.000670285043 NormRD = 0.001272349415 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=0.292293 DM, time=1.094371 1 Mn MulP 7.5553 6.5130 sum 14.0683 diff 1.0423 2 Mn MulP 6.5129 7.5553 sum 14.0682 diff -1.0423 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 = 20.99997 down = 21.00003 total= 42.00000 ideal(neutral)= 42.00000 Total Spin Moment (muB) = -0.000050418663 Mixing_weight= 0.200000000000 Uele = -44.187416927675 dUele = 0.000216648870 NormRD = 0.000709308259 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=0.293569 DM, time=1.103447 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) = 0.000025370746 Mixing_weight= 0.200000000000 Uele = -44.187637751314 dUele = 0.000220823639 NormRD = 0.000105058164 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=0.297619 DM, time=1.098365 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) = 0.000013316109 Mixing_weight= 0.200000000000 Uele = -44.187676828680 dUele = 0.000039077366 NormRD = 0.000083720407 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=0.291997 DM, time=1.095229 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) = 0.000015955134 Mixing_weight= 0.200000000000 Uele = -44.187679946068 dUele = 0.000003117388 NormRD = 0.000104511956 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=0.295115 DM, time=1.096134 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) = 0.000025271854 Mixing_weight= 0.200000000000 Uele = -44.187714474417 dUele = 0.000034528349 NormRD = 0.000193651520 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=0.293827 DM, time=1.089361 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) = 0.000024707949 Mixing_weight= 0.200000000000 Uele = -44.187704363377 dUele = 0.000010111040 NormRD = 0.000154014250 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=0.294395 DM, time=1.089014 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) = 0.000004294075 Mixing_weight= 0.200000000000 Uele = -44.187675580777 dUele = 0.000028782600 NormRD = 0.000048360422 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=0.289634 DM, time=1.096904 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) = 0.000000765383 Mixing_weight= 0.200000000000 Uele = -44.187661148987 dUele = 0.000014431790 NormRD = 0.000002910487 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=0.299369 DM, time=1.105651 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) = 0.000000600639 Mixing_weight= 0.200000000000 Uele = -44.187661328596 dUele = 0.000000179609 NormRD = 0.000001956962 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=0.299617 DM, time=1.098561 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) = 0.000000987832 Mixing_weight= 0.200000000000 Uele = -44.187661154483 dUele = 0.000000174114 NormRD = 0.000003157005 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=0.293926 DM, time=1.088864 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) = 0.000000701272 Mixing_weight= 0.200000000000 Uele = -44.187661339024 dUele = 0.000000184541 NormRD = 0.000002785152 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=0.293705 DM, time=1.090384 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) = -0.000000204673 Mixing_weight= 0.200000000000 Uele = -44.187661704860 dUele = 0.000000365837 NormRD = 0.000000425667 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=0.293915 DM, time=1.085787 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) = -0.000000095001 Mixing_weight= 0.200000000000 Uele = -44.187661624505 dUele = 0.000000080355 NormRD = 0.000000218831 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=0.292372 DM, time=1.105161 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) = -0.000000025893 Mixing_weight= 0.200000000000 Uele = -44.187661589703 dUele = 0.000000034802 NormRD = 0.000000029428 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=0.297035 DM, time=1.081709 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) = -0.000000000250 Mixing_weight= 0.200000000000 Uele = -44.187661591658 dUele = 0.000000001956 NormRD = 0.000000005399 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=0.292318 DM, time=1.096259 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) = 0.000000000703 Mixing_weight= 0.200000000000 Uele = -44.187661590028 dUele = 0.000000001631 NormRD = 0.000000001191 Criterion = 0.000000000100 ******************* MD= 1 SCF=33 ******************* 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=0.292591 DM, time=1.096875 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) = -0.000000000558 Mixing_weight= 0.200000000000 Uele = -44.187661589665 dUele = 0.000000000363 NormRD = 0.000000000592 Criterion = 0.000000000100 ******************* MD= 1 SCF=34 ******************* 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=0.293291 DM, time=1.088646 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) = -0.000000000129 Mixing_weight= 0.200000000000 Uele = -44.187661589627 dUele = 0.000000000037 NormRD = 0.000000000216 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 = -44.187661589627 Ukin = 133.166815543195 UH0 = -2588.591039340980 UH1 = 0.198260503948 Una = -135.548901047256 Unl = -4.734453863172 Uxc0 = -16.912293531323 Uxc1 = -16.912293531311 Ucore = 2386.383601473770 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -242.950303793129 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 = 249.27509 Set_OLP_Kin = 5.62168 Set_Nonlocal = 9.79578 Set_ProExpn_VNA = 29.20555 Set_Hamiltonian = 10.81327 Poisson = 0.05335 diagonalization = 57.77493 Mixing_DM = 1.35738 Force = 123.35506 Total_Energy = 6.08940 Set_Aden_Grid = 0.02492 Set_Orbitals_Grid = 0.04820 Set_Density_Grid = 5.10980 RestartFileDFT = 0.00190 Mulliken_Charge = 0.01065 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 = 0 260.012 0 260.012 readfile = 0 9.598 0 9.598 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.157 0 0.157 DFT = 0 249.275 0 249.275 *** In DFT *** Set_OLP_Kin = 0 5.622 0 5.622 Set_Nonlocal = 0 9.796 0 9.796 Set_ProExpn_VNA = 0 29.206 0 29.206 Set_Hamiltonian = 0 10.813 0 10.813 Poisson = 0 0.053 0 0.053 Diagonalization = 0 57.775 0 57.775 Mixing_DM = 0 1.357 0 1.357 Force = 0 123.355 0 123.355 Total_Energy = 0 6.089 0 6.089 Set_Aden_Grid = 0 0.025 0 0.025 Set_Orbitals_Grid = 0 0.048 0 0.048 Set_Density_Grid = 0 5.110 0 5.110 RestartFileDFT = 0 0.002 0 0.002 Mulliken_Charge = 0 0.011 0 0.011 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.013 0 0.013 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 ******************************************************* 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=1.035723 DM, time=3.190414 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 26.56) 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 143.293758484 26.572573213 Total Orbital Moment (muB) 0.000000001 Angles 143.300174582 26.565009291 Total Moment (muB) 0.000000001 Angles 143.299936246 26.565290316 Mixing_weight= 0.100000000000 Uele = -24.757084715321 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=1.033037 DM, time=3.166843 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 143.225059361 26.544119929 Total Orbital Moment (muB) 0.000000001 Angles 143.280448087 26.560507300 Total Moment (muB) 0.000000001 Angles 143.278220717 26.559847476 Mixing_weight= 0.108039629762 Uele = -24.772940094677 dUele = 0.015855379356 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=1.033493 DM, time=3.198948 1 Ga MulP 6.44 6.44 sum 12.88 diff 0.00 ( 30.89 201.25) Ml 0.00 (143.27 26.55) Ml+s 0.00 (141.16 28.09) 2 As MulP 7.56 7.56 sum 15.12 diff 0.00 (147.71 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 143.183134536 26.514752292 Total Orbital Moment (muB) 0.000000002 Angles 143.265941630 26.557310777 Total Moment (muB) 0.000000002 Angles 143.262390740 26.555482265 Mixing_weight= 0.385300982983 Uele = -24.791645405958 dUele = 0.018705311281 NormRD = 0.231404122542 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=1.039113 DM, time=3.180228 1 Ga MulP 6.50 6.50 sum 13.01 diff 0.00 ( 24.61 192.96) 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 17.98) 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 143.115308780 26.479701295 Total Orbital Moment (muB) 0.000000002 Angles 143.235703967 26.553713776 Total Moment (muB) 0.000000003 Angles 143.229440171 26.549852173 Mixing_weight= 0.050000000000 Uele = -24.857567150406 dUele = 0.065921744448 NormRD = 0.066840997268 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=1.038408 DM, time=3.198904 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.73 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 142.547940408 26.259973938 Total Orbital Moment (muB) 0.000000003 Angles 143.088704682 26.539964769 Total Moment (muB) 0.000000003 Angles 143.057879953 26.523806884 Mixing_weight= 0.050000000000 Uele = -25.013260823149 dUele = 0.155693672743 NormRD = 0.002538264352 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=1.029696 DM, time=3.161198 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 (169.59 -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 142.615874955 26.358240612 Total Orbital Moment (muB) 0.000000003 Angles 143.103656831 26.541393166 Total Moment (muB) 0.000000003 Angles 143.075835735 26.530832623 Mixing_weight= 0.050000000000 Uele = -25.008449228872 dUele = 0.004811594277 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=1.026669 DM, time=3.173293 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.50 82.13) 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 142.652884354 26.402529580 Total Orbital Moment (muB) 0.000000003 Angles 143.112953049 26.541010960 Total Moment (muB) 0.000000003 Angles 143.086745272 26.533041681 Mixing_weight= 0.050000000000 Uele = -25.006828614999 dUele = 0.001620613874 NormRD = 0.000031298303 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=1.025794 DM, time=3.174889 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.65 83.44) 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 142.660148763 26.407767238 Total Orbital Moment (muB) 0.000000003 Angles 143.115782996 26.540810832 Total Moment (muB) 0.000000003 Angles 143.089841780 26.533159410 Mixing_weight= 0.050000000000 Uele = -25.006834211005 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=1.024106 DM, time=3.164891 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 33.56) 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 142.659744766 26.407416358 Total Orbital Moment (muB) 0.000000003 Angles 143.115712760 26.540749526 Total Moment (muB) 0.000000003 Angles 143.089752241 26.533081303 Mixing_weight= 0.050000000000 Uele = -25.006831906775 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=1.028708 DM, time=3.165206 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 142.660573739 26.407364197 Total Orbital Moment (muB) 0.000000003 Angles 143.115745729 26.540756007 Total Moment (muB) 0.000000003 Angles 143.089830731 26.533084599 Mixing_weight= 0.050000000000 Uele = -25.006831994243 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=1.031609 DM, time=3.222732 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 142.666014580 26.407429745 Total Orbital Moment (muB) 0.000000003 Angles 143.115725687 26.540745164 Total Moment (muB) 0.000000003 Angles 143.090118687 26.533078169 Mixing_weight= 0.050000000000 Uele = -25.006832071153 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=1.058354 DM, time=3.253344 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 142.663825822 26.407296092 Total Orbital Moment (muB) 0.000000003 Angles 143.115733502 26.540741497 Total Moment (muB) 0.000000003 Angles 143.090002632 26.533067024 Mixing_weight= 0.050000000000 Uele = -25.006832075147 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=1.048374 DM, time=3.165683 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 142.666468830 26.407238713 Total Orbital Moment (muB) 0.000000003 Angles 143.115735980 26.540752042 Total Moment (muB) 0.000000003 Angles 143.090154002 26.533073656 Mixing_weight= 0.050000000000 Uele = -25.006832076284 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=1.034971 DM, time=3.167438 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 (124.87 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 142.667906615 26.407214860 Total Orbital Moment (muB) 0.000000003 Angles 143.115745101 26.540745907 Total Moment (muB) 0.000000003 Angles 143.090243601 26.533066472 Mixing_weight= 0.050000000000 Uele = -25.006832076275 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 = -25.006832076275 Ukin = 188.308711806913 UH0 = -1800.873200360718 UH1 = 0.005892510372 Una = -121.370569259000 Unl = -60.390728538010 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 = -182.915730124119 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 = 147.84904 Set_OLP_Kin = 3.50465 Set_Nonlocal = 11.01146 Set_ProExpn_VNA = 10.81461 Set_Hamiltonian = 13.80535 Poisson = 0.01304 diagonalization = 59.24870 Mixing_DM = 0.31786 Force = 38.18538 Total_Energy = 3.98564 Set_Aden_Grid = 0.04641 Set_Orbitals_Grid = 0.07398 Set_Density_Grid = 6.64086 RestartFileDFT = 0.00479 Mulliken_Charge = 0.00413 FFT(2D)_Density = 0.04761 ******************************************************* 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 = 0 161.083 0 161.083 readfile = 0 12.031 0 12.031 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.180 0 0.180 DFT = 0 147.849 0 147.849 *** In DFT *** Set_OLP_Kin = 0 3.505 0 3.505 Set_Nonlocal = 0 11.011 0 11.011 Set_ProExpn_VNA = 0 10.815 0 10.815 Set_Hamiltonian = 0 13.805 0 13.805 Poisson = 0 0.013 0 0.013 Diagonalization = 0 59.249 0 59.249 Mixing_DM = 0 0.318 0 0.318 Force = 0 38.185 0 38.185 Total_Energy = 0 3.986 0 3.986 Set_Aden_Grid = 0 0.046 0 0.046 Set_Orbitals_Grid = 0 0.074 0 0.074 Set_Density_Grid = 0 6.641 0 6.641 RestartFileDFT = 0 0.005 0 0.005 Mulliken_Charge = 0 0.004 0 0.004 FFT(2D)_Density = 0 0.048 0 0.048 Others = 0 0.145 0 0.145 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 = -16.248989074259 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 = 0.061252906302 NormRD = 2.499971568958 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 = -16.605760164762 dUele = 0.532606057081 NormRD = 0.385112130635 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 = -16.609798370398 dUele = 0.004038205636 NormRD = 0.370678458667 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 = -16.586752944420 dUele = 0.023045425978 NormRD = 0.077763229661 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 = -16.585488977763 dUele = 0.001263966657 NormRD = 0.018552749902 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 = -16.591890611639 dUele = 0.006401633876 NormRD = 0.002305892225 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 = -16.592453744186 dUele = 0.000563132547 NormRD = 0.000456886910 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 = -16.592673678182 dUele = 0.000219933996 NormRD = 0.000126507669 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 = -16.592653320765 dUele = 0.000020357417 NormRD = 0.000034464029 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 = -16.592675743027 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 = -16.592673058192 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 = -16.592673347289 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 = -16.592673289205 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 = -16.592673269484 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 = -16.592673281902 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 = -16.592673281403 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 = -16.592673281476 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 = -16.592673281476 Ukin = 40.401553344527 UH0 = -144.142599850952 UH1 = 0.336294152990 Una = -43.586120737268 Unl = 6.167545195960 Uxc0 = -7.920048475369 Uxc1 = -7.920048475369 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 = 20.90708 Set_OLP_Kin = 0.39943 Set_Nonlocal = 0.60277 Set_ProExpn_VNA = 0.61021 Set_Hamiltonian = 10.02152 Poisson = 0.63938 diagonalization = 0.02049 Mixing_DM = 3.51522 Force = 0.81246 Total_Energy = 2.34528 Set_Aden_Grid = 0.07685 Set_Orbitals_Grid = 0.13211 Set_Density_Grid = 0.94954 RestartFileDFT = 0.00961 Mulliken_Charge = 0.00216 FFT(2D)_Density = 0.53333 ******************************************************* 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 38.699 0 38.699 readfile = 0 16.410 0 16.410 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.786 0 0.786 DFT = 0 20.907 0 20.907 *** In DFT *** Set_OLP_Kin = 0 0.399 0 0.399 Set_Nonlocal = 0 0.603 0 0.603 Set_ProExpn_VNA = 0 0.610 0 0.610 Set_Hamiltonian = 0 10.022 0 10.022 Poisson = 0 0.639 0 0.639 Diagonalization = 0 0.020 0 0.020 Mixing_DM = 0 3.515 0 3.515 Force = 0 0.812 0 0.812 Total_Energy = 0 2.345 0 2.345 Set_Aden_Grid = 0 0.077 0 0.077 Set_Orbitals_Grid = 0 0.132 0 0.132 Set_Density_Grid = 0 0.950 0 0.950 RestartFileDFT = 0 0.010 0 0.010 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.533 0 0.533 Others = 0 0.237 0 0.237 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=0.022505 DM, time=0.026336 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=0.022012 DM, time=0.026604 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 = 0.825378479221 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=0.021709 DM, time=0.026441 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 = -7.961858684594 dUele = 1.814557773373 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=0.021805 DM, time=0.026547 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 = -7.961938002217 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=0.021636 DM, time=0.026576 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 = -7.960369177592 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=0.021363 DM, time=0.025904 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 = -7.958804688379 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=0.021353 DM, time=0.025857 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 = -7.394319351819 dUele = 0.564485336559 NormRD = 0.002281732146 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=0.021382 DM, time=0.025922 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 = -7.397202528399 dUele = 0.002883176579 NormRD = 0.000508819519 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=0.021367 DM, time=0.025895 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 = -7.395840218810 dUele = 0.001362309589 NormRD = 0.000137288080 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=0.021399 DM, time=0.025858 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 = -7.395619465111 dUele = 0.000220753698 NormRD = 0.000031715352 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=0.021858 DM, time=0.026628 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 = -7.395545817785 dUele = 0.000073647326 NormRD = 0.000000207058 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=0.021924 DM, time=0.026498 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 = -7.395546285988 dUele = 0.000000468203 NormRD = 0.000000002080 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=0.021741 DM, time=0.026614 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 = -7.395546281028 dUele = 0.000000004961 NormRD = 0.000000001507 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=0.021825 DM, time=0.026386 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 = -7.395546281110 dUele = 0.000000000082 NormRD = 0.000000000060 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 = -7.395546281110 Ukin = 16.946666857959 UH0 = -205.149225762336 UH1 = 0.050889696412 Una = -11.516265701446 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 = 39.36263 Set_OLP_Kin = 1.26050 Set_Nonlocal = 3.38934 Set_ProExpn_VNA = 5.83903 Set_Hamiltonian = 1.74313 Poisson = 0.05746 diagonalization = 0.68357 Mixing_DM = 0.00931 Force = 22.70341 Total_Energy = 2.88890 Set_Aden_Grid = 0.02283 Set_Orbitals_Grid = 0.05282 Set_Density_Grid = 0.70553 RestartFileDFT = 0.00129 Mulliken_Charge = 0.00141 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 44.621 0 44.621 readfile = 0 4.640 0 4.640 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.140 0 0.140 DFT = 0 39.363 0 39.363 *** In DFT *** Set_OLP_Kin = 0 1.261 0 1.261 Set_Nonlocal = 0 3.389 0 3.389 Set_ProExpn_VNA = 0 5.839 0 5.839 Set_Hamiltonian = 0 1.743 0 1.743 Poisson = 0 0.057 0 0.057 Diagonalization = 0 0.684 0 0.684 Mixing_DM = 0 0.009 0 0.009 Force = 0 22.703 0 22.703 Total_Energy = 0 2.889 0 2.889 Set_Aden_Grid = 0 0.023 0 0.023 Set_Orbitals_Grid = 0 0.053 0 0.053 Set_Density_Grid = 0 0.706 0 0.706 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 0.004 0 0.004 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 = 0.922886475235 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 = -4.290762500440 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 = -4.290741973435 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 = -4.290741981163 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 = -4.290741981282 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 = -4.290741981282 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 = 11.14225 Set_OLP_Kin = 0.16695 Set_Nonlocal = 0.04873 Set_ProExpn_VNA = 0.16023 Set_Hamiltonian = 6.04481 Poisson = 0.40966 diagonalization = 0.01000 Mixing_DM = 2.29584 Force = 0.39086 Total_Energy = 0.42728 Set_Aden_Grid = 0.05043 Set_Orbitals_Grid = 0.06448 Set_Density_Grid = 0.32808 RestartFileDFT = 0.01076 Mulliken_Charge = 0.00113 FFT(2D)_Density = 0.46901 ******************************************************* 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 20.892 0 20.892 readfile = 0 8.628 0 8.628 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.762 0 0.762 DFT = 0 11.142 0 11.142 *** In DFT *** Set_OLP_Kin = 0 0.167 0 0.167 Set_Nonlocal = 0 0.049 0 0.049 Set_ProExpn_VNA = 0 0.160 0 0.160 Set_Hamiltonian = 0 6.045 0 6.045 Poisson = 0 0.410 0 0.410 Diagonalization = 0 0.010 0 0.010 Mixing_DM = 0 2.296 0 2.296 Force = 0 0.391 0 0.391 Total_Energy = 0 0.427 0 0.427 Set_Aden_Grid = 0 0.050 0 0.050 Set_Orbitals_Grid = 0 0.064 0 0.064 Set_Density_Grid = 0 0.328 0 0.328 RestartFileDFT = 0 0.011 0 0.011 Mulliken_Charge = 0 0.001 0 0.001 FFT(2D)_Density = 0 0.469 0 0.469 Others = 0 0.264 0 0.264 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 = -4.478565347767 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 = 0.476362545274 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 = -3.781376356590 dUele = 0.220826445903 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 = 0.636102268670 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 = -4.294873051397 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 = 2.07540 Set_OLP_Kin = 0.13777 Set_Nonlocal = 0.05141 Set_ProExpn_VNA = 0.16385 Set_Hamiltonian = 0.39729 Poisson = 0.32717 diagonalization = 0.00804 Mixing_DM = 0.00064 Force = 0.34820 Total_Energy = 0.27782 Set_Aden_Grid = 0.03597 Set_Orbitals_Grid = 0.06090 Set_Density_Grid = 0.25198 RestartFileDFT = 0.00400 Mulliken_Charge = 0.00097 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 = -4.433873440822 dUele = 0.476667279135 NormRD = 0.203676157684 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 = 0.374529751768 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 = -4.128771379687 dUele = 0.069427690633 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 = -4.110212700800 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 = -4.109226148178 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 = -4.111556447413 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 = -4.111747755382 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 = -4.111745698950 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 = -4.111745590846 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 = -4.111745591429 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 = -4.111745591429 Ukin = 12.244505522645 UH0 = -19.813198680550 UH1 = 0.046092839486 Una = -15.159152078736 Unl = 3.336295797663 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 = 1.77775 Set_OLP_Kin = 0.05708 Set_Nonlocal = 0.04862 Set_ProExpn_VNA = 0.14395 Set_Hamiltonian = 0.32339 Poisson = 0.29036 diagonalization = 0.00568 Mixing_DM = 0.00056 Force = 0.33606 Total_Energy = 0.24937 Set_Aden_Grid = 0.03901 Set_Orbitals_Grid = 0.05869 Set_Density_Grid = 0.21323 RestartFileDFT = 0.00692 Mulliken_Charge = 0.00068 FFT(2D)_Density = 0.00000 ******************************************************* MD or geometry opt. at MD = 2 ******************************************************* SD_scaling= 1.259817324332 |Maximum force| (Hartree/Bohr) = 0.015503107047 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 13.124 0 13.124 readfile = 0 8.512 0 8.512 truncation = 0 0.000 0 0.000 MD_pac = 0 0.001 0 0.001 OutData = 0 0.385 0 0.385 DFT = 0 3.853 0 3.853 *** In DFT *** Set_OLP_Kin = 0 0.195 0 0.195 Set_Nonlocal = 0 0.100 0 0.100 Set_ProExpn_VNA = 0 0.308 0 0.308 Set_Hamiltonian = 0 0.721 0 0.721 Poisson = 0 0.618 0 0.618 Diagonalization = 0 0.014 0 0.014 Mixing_DM = 0 0.001 0 0.001 Force = 0 0.684 0 0.684 Total_Energy = 0 0.527 0 0.527 Set_Aden_Grid = 0 0.075 0 0.075 Set_Orbitals_Grid = 0 0.120 0 0.120 Set_Density_Grid = 0 0.465 0 0.465 RestartFileDFT = 0 0.011 0 0.011 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 0.000 0 0.000 Others = 0 0.014 0 0.014 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 = -20.322132688163 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 = -16.982007024823 dUele = 2.987811729343 NormRD = 4.549231037580 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 = 3.109643264929 NormRD = 2.886710223227 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 = -17.710689234063 dUele = 2.380961055689 NormRD = 1.956507193515 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 = -18.859609829167 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 = -18.862952492907 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) = 4.000000006439 Mixing_weight= 0.060000000000 Uele = -18.863237780082 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 = -18.863316632368 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 = 0.000000127030 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 = -5.920011155045 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 = 69.88670 Set_OLP_Kin = 1.12664 Set_Nonlocal = 0.07993 Set_ProExpn_VNA = 0.42412 Set_Hamiltonian = 27.78813 Poisson = 1.45554 diagonalization = 0.02379 Mixing_DM = 24.78215 Force = 1.10169 Total_Energy = 0.73128 Set_Aden_Grid = 0.11524 Set_Orbitals_Grid = 0.13893 Set_Density_Grid = 2.77996 RestartFileDFT = 0.02083 Mulliken_Charge = 0.00327 FFT(2D)_Density = 2.66304 ******************************************************* 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 82.835 0 82.835 readfile = 0 9.919 0 9.919 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 2.368 0 2.368 DFT = 0 69.887 0 69.887 *** In DFT *** Set_OLP_Kin = 0 1.127 0 1.127 Set_Nonlocal = 0 0.080 0 0.080 Set_ProExpn_VNA = 0 0.424 0 0.424 Set_Hamiltonian = 0 27.788 0 27.788 Poisson = 0 1.456 0 1.456 Diagonalization = 0 0.024 0 0.024 Mixing_DM = 0 24.782 0 24.782 Force = 0 1.102 0 1.102 Total_Energy = 0 0.731 0 0.731 Set_Aden_Grid = 0 0.115 0 0.115 Set_Orbitals_Grid = 0 0.139 0 0.139 Set_Density_Grid = 0 2.780 0 2.780 RestartFileDFT = 0 0.021 0 0.021 Mulliken_Charge = 0 0.003 0 0.003 FFT(2D)_Density = 0 2.663 0 2.663 Others = 0 6.652 0 6.652 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 = 0.298484534474 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 = 5.533759381323 UH0 = -14.855519969177 UH1 = 0.041396138421 Una = -5.040606545165 Unl = -0.134650846424 Uxc0 = -1.564720263877 Uxc1 = -1.564720263877 Ucore = 9.551521413583 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -8.033540955193 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 = 2.94197 Set_OLP_Kin = 0.08483 Set_Nonlocal = 0.10307 Set_ProExpn_VNA = 0.18479 Set_Hamiltonian = 1.16268 Poisson = 0.34969 diagonalization = 0.00421 Mixing_DM = 0.00038 Force = 0.21227 Total_Energy = 0.64952 Set_Aden_Grid = 0.02666 Set_Orbitals_Grid = 0.03580 Set_Density_Grid = 0.11740 RestartFileDFT = 0.00254 Mulliken_Charge = 0.00083 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 11.886 0 11.886 readfile = 0 8.339 0 8.339 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.413 0 0.413 DFT = 0 2.942 0 2.942 *** In DFT *** Set_OLP_Kin = 0 0.085 0 0.085 Set_Nonlocal = 0 0.103 0 0.103 Set_ProExpn_VNA = 0 0.185 0 0.185 Set_Hamiltonian = 0 1.163 0 1.163 Poisson = 0 0.350 0 0.350 Diagonalization = 0 0.004 0 0.004 Mixing_DM = 0 0.000 0 0.000 Force = 0 0.212 0 0.212 Total_Energy = 0 0.650 0 0.650 Set_Aden_Grid = 0 0.027 0 0.027 Set_Orbitals_Grid = 0 0.036 0 0.036 Set_Density_Grid = 0 0.117 0 0.117 RestartFileDFT = 0 0.003 0 0.003 Mulliken_Charge = 0 0.001 0 0.001 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%) 9.437235 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= 0.240951300489 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= 0.356343665801 Uele = -22.957439609983 dUele = 1.011313301730 NormRD = 2.059139601044 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 = -21.703664515816 dUele = 1.253775094167 NormRD = 1.393161677102 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 = -22.516319353165 dUele = 0.812654837349 NormRD = 8.135412458131 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) = 2.282275974396 Mixing_weight= 0.027347697179 Uele = -22.207819865978 dUele = 0.308499487187 NormRD = 4.981503975701 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) = 4.999773126367 Mixing_weight= 0.029236756682 Uele = -21.998972179936 dUele = 0.208847686042 NormRD = 1.266247798980 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= 0.088831030983 Uele = -21.951367552504 dUele = 0.047604627432 NormRD = 1.037142950941 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 = -21.846757894761 dUele = 0.104609657743 NormRD = 0.462698716070 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 = -21.820315916687 dUele = 0.026441978073 NormRD = 0.332743326372 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 = -21.827672879009 dUele = 0.007356962321 NormRD = 0.064730112753 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) = 5.000000000008 Mixing_weight= 0.060000000000 Uele = -21.755909772803 dUele = 0.071763106206 NormRD = 0.031353504712 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 = -21.786650215846 dUele = 0.030740443043 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 = 0.005550432423 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 = -21.792312547815 dUele = 0.002935923961 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 = -21.792909593497 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 = -21.793012987788 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 = 0.000026216217 NormRD = 0.000064061878 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 = -21.793006372326 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 = -21.793005480382 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 = -21.793005646344 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 = -21.793005641326 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 = -21.793005639984 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 = -21.793005639932 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 = -21.793005639932 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 = 29.69610 Set_OLP_Kin = 0.14547 Set_Nonlocal = 0.12635 Set_ProExpn_VNA = 0.22885 Set_Hamiltonian = 15.19029 Poisson = 0.58137 diagonalization = 0.04927 Mixing_DM = 8.50364 Force = 0.65535 Total_Energy = 0.43191 Set_Aden_Grid = 0.04432 Set_Orbitals_Grid = 0.06666 Set_Density_Grid = 1.89224 RestartFileDFT = 0.01220 Mulliken_Charge = 0.00165 FFT(2D)_Density = 1.27624 ******************************************************* 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 41.461 0 41.461 readfile = 0 10.271 0 10.271 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 1.188 0 1.188 DFT = 0 29.696 0 29.696 *** In DFT *** Set_OLP_Kin = 0 0.145 0 0.145 Set_Nonlocal = 0 0.126 0 0.126 Set_ProExpn_VNA = 0 0.229 0 0.229 Set_Hamiltonian = 0 15.190 0 15.190 Poisson = 0 0.581 0 0.581 Diagonalization = 0 0.049 0 0.049 Mixing_DM = 0 8.504 0 8.504 Force = 0 0.655 0 0.655 Total_Energy = 0 0.432 0 0.432 Set_Aden_Grid = 0 0.044 0 0.044 Set_Orbitals_Grid = 0 0.067 0 0.067 Set_Density_Grid = 0 1.892 0 1.892 RestartFileDFT = 0 0.012 0 0.012 Mulliken_Charge = 0 0.002 0 0.002 FFT(2D)_Density = 0 1.276 0 1.276 Others = 0 0.490 0 0.490 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=0.027113 DM, time=0.043088 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=0.026769 DM, time=0.042801 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=0.026672 DM, time=0.043024 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=0.026641 DM, time=0.042838 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=0.026761 DM, time=0.042947 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=0.026607 DM, time=0.042824 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 = -3.297164674912 dUele = 0.020561682654 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=0.026655 DM, time=0.042764 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 = -3.297183940512 dUele = 0.000019265600 NormRD = 0.000004964810 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=0.026658 DM, time=0.042819 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 = 0.000004421576 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=0.026652 DM, time=0.042829 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=0.026848 DM, time=0.043601 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=0.027090 DM, time=0.042852 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 = 0.071892262109 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 = 15.23832 Set_OLP_Kin = 1.03114 Set_Nonlocal = 2.95464 Set_ProExpn_VNA = 2.68809 Set_Hamiltonian = 0.11757 Poisson = 0.00223 diagonalization = 0.78785 Mixing_DM = 0.00631 Force = 3.28849 Total_Energy = 4.23416 Set_Aden_Grid = 0.00471 Set_Orbitals_Grid = 0.01044 Set_Density_Grid = 0.10569 RestartFileDFT = 0.00047 Mulliken_Charge = 0.00071 FFT(2D)_Density = 0.00372 ******************************************************* 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 20.067 0 20.067 readfile = 0 4.528 0 4.528 truncation = 0 0.000 0 0.000 MD_pac = 0 0.000 0 0.000 OutData = 0 0.055 0 0.055 DFT = 0 15.238 0 15.238 *** In DFT *** Set_OLP_Kin = 0 1.031 0 1.031 Set_Nonlocal = 0 2.955 0 2.955 Set_ProExpn_VNA = 0 2.688 0 2.688 Set_Hamiltonian = 0 0.118 0 0.118 Poisson = 0 0.002 0 0.002 Diagonalization = 0 0.788 0 0.788 Mixing_DM = 0 0.006 0 0.006 Force = 0 3.288 0 3.288 Total_Energy = 0 4.234 0 4.234 Set_Aden_Grid = 0 0.005 0 0.005 Set_Orbitals_Grid = 0 0.010 0 0.010 Set_Density_Grid = 0 0.106 0 0.106 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 16m49.604s user 16m17.411s sys 0m12.385s + '[' -r runtest.result ']' + cat runtest.result 1 input_example/Benzene.dat Elapsed time(s)= 23.62 diff Utot= 0.000000000000 diff Force= 0.000000000000 2 input_example/C60.dat Elapsed time(s)= 205.24 diff Utot= 0.000000000010 diff Force= 0.000000000005 3 input_example/CO.dat Elapsed time(s)= 50.05 diff Utot= 0.000000000000 diff Force= 0.000000000006 4 input_example/Cr2.dat Elapsed time(s)= 33.95 diff Utot= 0.000000000001 diff Force= 0.000000000001 5 input_example/Crys-MnO.dat Elapsed time(s)= 260.01 diff Utot= 0.000000000002 diff Force= 0.000000000000 6 input_example/GaAs.dat Elapsed time(s)= 161.08 diff Utot= 0.000000000002 diff Force= 0.000000000001 7 input_example/Glycine.dat Elapsed time(s)= 38.70 diff Utot= 0.000000000000 diff Force= 0.000000000001 8 input_example/Graphite4.dat Elapsed time(s)= 44.62 diff Utot= 0.000000000000 diff Force= 0.000000000001 9 input_example/H2O-EF.dat Elapsed time(s)= 20.89 diff Utot= 0.000000000000 diff Force= 0.000000000001 10 input_example/H2O.dat Elapsed time(s)= 13.12 diff Utot= 0.000000000000 diff Force= 0.000000000000 11 input_example/HMn.dat Elapsed time(s)= 82.83 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 11.89 diff Utot= 0.000000000004 diff Force= 0.000000000002 13 input_example/Mol_MnO.dat Elapsed time(s)= 41.46 diff Utot= 0.000000000000 diff Force= 0.000000000001 14 input_example/Ndia2.dat Elapsed time(s)= 20.07 diff Utot= 0.000000000000 diff Force= 0.000000000000 Total elapsed time (s) 1007.54 ~/build/BUILD/openmx3.8 + popd + module unload mpi/openmpi-x86_64 ++ /usr/share/lmod/lmod/libexec/lmod bash unload mpi/openmpi-x86_64 + eval 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' unset 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' unset 'LOADEDMODULES;' '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;' 'PATH="/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin";' export 'PATH;' 'PKG_CONFIG_PATH=":/usr/lib64/pkgconfig:/usr/share/pkgconfig";' export 'PKG_CONFIG_PATH;' unset '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ==";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ unset LD_LIBRARY_PATH ++ LMOD_DEFAULT_MODULEPATH=/etc/modulefiles:/usr/share/modulefiles:/usr/share/modulefiles/Linux:/usr/share/modulefiles/Core:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ unset LOADEDMODULES ++ 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 ++ PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/sbin:/builddir/.local/bin:/builddir/bin ++ export PATH ++ PKG_CONFIG_PATH=:/usr/lib64/pkgconfig:/usr/share/pkgconfig ++ export PKG_CONFIG_PATH ++ unset _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=c2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL2V0Yy9tb2R1bGVmaWxlczovdXNyL3NoYXJlL21vZHVsZWZpbGVzOi91c3Ivc2hhcmUvbW9kdWxlZmlsZXMvTGludXg6L3Vzci9zaGFyZS9tb2R1bGVmaWxlcy9Db3JlOi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLFsidmVyc2lvbiJdPTIsfQ== ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ++ : -s sh + eval + exit 0 Processing files: openmx-openmpi-3.8.5-3.el7.x86_64 /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript Provides: openmx-openmpi = 3.8.5-3.el7 openmx-openmpi(x86-64) = 3.8.5-3.el7 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_2.7)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.3()(64bit) libgfortran.so.3(GFORTRAN_1.0)(64bit) libgfortran.so.3(GFORTRAN_1.4)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libmpi.so.40()(64bit) libmpi_mpifh.so.40()(64bit) libmpi_usempi.so.40()(64bit) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.2.5)(64bit) rtld(GNU_HASH) Processing files: openmx-mpich-3.8.5-3.el7.x86_64 /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.prov: line 53: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript /usr/lib/rpm/mpi.req: line 55: mpi_compiler_for_dir[${MPI_PYTHON2_SITEARCH}]: bad array subscript Provides: openmx-mpich = 3.8.5-3.el7 openmx-mpich(x86-64) = 3.8.5-3.el7 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_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_2.7)(64bit) libfftw3.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgfortran.so.3()(64bit) libgfortran.so.3(GFORTRAN_1.0)(64bit) libgfortran.so.3(GFORTRAN_1.4)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(OMP_1.0)(64bit) libgomp.so.1(OMP_2.0)(64bit) libm.so.6()(64bit) libm.so.6(GLIBC_2.2.5)(64bit) libmpich.so.10()(64bit) libmpl.so.1()(64bit) libopa.so.1()(64bit) libopenblas.so.0()(64bit) libpthread.so.0()(64bit) libpthread.so.0(GLIBC_2.2.5)(64bit) librt.so.1()(64bit) rtld(GNU_HASH) Processing files: openmx-data-3.8.5-3.el7.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.IHlypT + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-data-3.8.5 + exit 0 Provides: openmx-data = 3.8.5-3.el7 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.el7.noarch Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.kHK4Ki + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + LICENSEDIR=/builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + cp -pr COPYING /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + cp -pr LICENSE /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64/usr/share/licenses/openmx-common-3.8.5 + exit 0 Provides: openmx-common = 3.8.5-3.el7 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.el7.x86_64 Provides: openmx-debuginfo = 3.8.5-3.el7 openmx-debuginfo(x86-64) = 3.8.5-3.el7 Requires(rpmlib): rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 rpmlib(CompressedFileNames) <= 3.0.4-1 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64 Wrote: /builddir/build/RPMS/openmx-openmpi-3.8.5-3.el7.x86_64.rpm Wrote: /builddir/build/RPMS/openmx-mpich-3.8.5-3.el7.x86_64.rpm Wrote: /builddir/build/RPMS/openmx-data-3.8.5-3.el7.noarch.rpm Wrote: /builddir/build/RPMS/openmx-common-3.8.5-3.el7.noarch.rpm Wrote: /builddir/build/RPMS/openmx-debuginfo-3.8.5-3.el7.x86_64.rpm Executing(%clean): /bin/sh -e /var/tmp/rpm-tmp.SiA50E + umask 022 + cd /builddir/build/BUILD + cd openmx3.8 + /usr/bin/rm -rf /builddir/build/BUILDROOT/openmx-3.8.5-3.el7.x86_64 + exit 0 Finish: rpmbuild openmx-3.8.5-3.el7.src.rpm Finish: build phase for openmx-3.8.5-3.el7.src.rpm INFO: Done(/var/lib/copr-rpmbuild/results/openmx-3.8.5-3.el7.src.rpm) Config(child) 27 minutes 5 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