mirror of https://github.com/abinit/abinit.git
2073 lines
105 KiB
Plaintext
2073 lines
105 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h04 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_tpolarization_5/tpolarization_5.abi
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- output file -> tpolarization_5.abo
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- root for input files -> tpolarization_5i
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- root for output files -> tpolarization_5o
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 28
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mpw = 174 nfft = 4096 nkpt = 28
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================================================================================
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P This job should need less than 2.843 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.299 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 126
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mpw = 175 nfft = 4096 nkpt = 126
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================================================================================
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P This job should need less than 4.147 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.348 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 126
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mpw = 175 nfft = 4096 nkpt = 126
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================================================================================
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P This job should need less than 4.147 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.348 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr
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amu 3.09737620E+01 2.69815390E+01
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berryopt -1
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dilatmx 1.05000000E+00
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ecut 5.00000000E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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ionmov 2
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ixc -1012
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jdtset 1 2 3
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kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
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-8.33333333E-02 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -2.50000000E-01 0.00000000E+00
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-8.33333333E-02 -2.50000000E-01 8.33333333E-02
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-8.33333333E-02 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 -4.16666667E-01 0.00000000E+00
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-8.33333333E-02 -4.16666667E-01 8.33333333E-02
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-2.50000000E-01 -3.33333333E-01 0.00000000E+00
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-1.66666667E-01 -3.33333333E-01 8.33333333E-02
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-8.33333333E-02 -3.33333333E-01 1.66666667E-01
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-8.33333333E-02 3.33333333E-01 0.00000000E+00
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-1.66666667E-01 4.16666667E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.66666667E-01 5.00000000E-01 8.33333333E-02
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-3.33333333E-01 -4.16666667E-01 0.00000000E+00
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-2.50000000E-01 -4.16666667E-01 8.33333333E-02
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-1.66666667E-01 -4.16666667E-01 1.66666667E-01
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-8.33333333E-02 -4.16666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 0.00000000E+00
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-1.66666667E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 4.16666667E-01 0.00000000E+00
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-4.16666667E-01 5.00000000E-01 0.00000000E+00
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-3.33333333E-01 5.00000000E-01 8.33333333E-02
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-2.50000000E-01 5.00000000E-01 1.66666667E-01
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-8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-1.66666667E-01 0.00000000E+00 8.33333333E-02
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-8.33333333E-02 0.00000000E+00 1.66666667E-01
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-8.33333333E-02 8.33333333E-02 8.33333333E-02
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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-3.33333333E-01 0.00000000E+00 8.33333333E-02
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-2.50000000E-01 0.00000000E+00 1.66666667E-01
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-1.66666667E-01 0.00000000E+00 2.50000000E-01
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-8.33333333E-02 0.00000000E+00 3.33333333E-01
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-2.50000000E-01 8.33333333E-02 8.33333333E-02
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-1.66666667E-01 8.33333333E-02 1.66666667E-01
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-8.33333333E-02 8.33333333E-02 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 1.66666667E-01
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5.00000000E-01 0.00000000E+00 8.33333333E-02
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-4.16666667E-01 0.00000000E+00 1.66666667E-01
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-3.33333333E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 3.33333333E-01
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-1.66666667E-01 0.00000000E+00 4.16666667E-01
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-8.33333333E-02 0.00000000E+00 5.00000000E-01
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-4.16666667E-01 8.33333333E-02 8.33333333E-02
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-3.33333333E-01 8.33333333E-02 1.66666667E-01
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-2.50000000E-01 8.33333333E-02 2.50000000E-01
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-1.66666667E-01 8.33333333E-02 3.33333333E-01
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-8.33333333E-02 8.33333333E-02 4.16666667E-01
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-2.50000000E-01 1.66666667E-01 1.66666667E-01
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-1.66666667E-01 1.66666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 3.33333333E-01
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-8.33333333E-02 2.50000000E-01 2.50000000E-01
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3.33333333E-01 0.00000000E+00 8.33333333E-02
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4.16666667E-01 0.00000000E+00 1.66666667E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-4.16666667E-01 0.00000000E+00 3.33333333E-01
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-3.33333333E-01 0.00000000E+00 4.16666667E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-1.66666667E-01 0.00000000E+00 -4.16666667E-01
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-8.33333333E-02 0.00000000E+00 -3.33333333E-01
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4.16666667E-01 8.33333333E-02 8.33333333E-02
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5.00000000E-01 8.33333333E-02 1.66666667E-01
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-4.16666667E-01 8.33333333E-02 2.50000000E-01
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-3.33333333E-01 8.33333333E-02 3.33333333E-01
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-2.50000000E-01 8.33333333E-02 4.16666667E-01
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-1.66666667E-01 8.33333333E-02 5.00000000E-01
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-8.33333333E-02 8.33333333E-02 -4.16666667E-01
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-4.16666667E-01 1.66666667E-01 1.66666667E-01
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-3.33333333E-01 1.66666667E-01 2.50000000E-01
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-2.50000000E-01 1.66666667E-01 3.33333333E-01
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-1.66666667E-01 1.66666667E-01 4.16666667E-01
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-8.33333333E-02 1.66666667E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-1.66666667E-01 0.00000000E+00 8.33333333E-02
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-8.33333333E-02 0.00000000E+00 1.66666667E-01
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-8.33333333E-02 8.33333333E-02 8.33333333E-02
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-4.16666667E-01 0.00000000E+00 0.00000000E+00
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-3.33333333E-01 0.00000000E+00 8.33333333E-02
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-2.50000000E-01 0.00000000E+00 1.66666667E-01
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-1.66666667E-01 0.00000000E+00 2.50000000E-01
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-8.33333333E-02 0.00000000E+00 3.33333333E-01
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-2.50000000E-01 8.33333333E-02 8.33333333E-02
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-1.66666667E-01 8.33333333E-02 1.66666667E-01
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-8.33333333E-02 8.33333333E-02 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 1.66666667E-01
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5.00000000E-01 0.00000000E+00 8.33333333E-02
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-4.16666667E-01 0.00000000E+00 1.66666667E-01
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-3.33333333E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 3.33333333E-01
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-1.66666667E-01 0.00000000E+00 4.16666667E-01
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-8.33333333E-02 0.00000000E+00 5.00000000E-01
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-4.16666667E-01 8.33333333E-02 8.33333333E-02
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-3.33333333E-01 8.33333333E-02 1.66666667E-01
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-2.50000000E-01 8.33333333E-02 2.50000000E-01
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-1.66666667E-01 8.33333333E-02 3.33333333E-01
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-8.33333333E-02 8.33333333E-02 4.16666667E-01
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-2.50000000E-01 1.66666667E-01 1.66666667E-01
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-1.66666667E-01 1.66666667E-01 2.50000000E-01
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-8.33333333E-02 1.66666667E-01 3.33333333E-01
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-8.33333333E-02 2.50000000E-01 2.50000000E-01
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3.33333333E-01 0.00000000E+00 8.33333333E-02
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4.16666667E-01 0.00000000E+00 1.66666667E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-4.16666667E-01 0.00000000E+00 3.33333333E-01
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-3.33333333E-01 0.00000000E+00 4.16666667E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-1.66666667E-01 0.00000000E+00 -4.16666667E-01
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-8.33333333E-02 0.00000000E+00 -3.33333333E-01
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4.16666667E-01 8.33333333E-02 8.33333333E-02
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5.00000000E-01 8.33333333E-02 1.66666667E-01
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-4.16666667E-01 8.33333333E-02 2.50000000E-01
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-3.33333333E-01 8.33333333E-02 3.33333333E-01
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-2.50000000E-01 8.33333333E-02 4.16666667E-01
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-1.66666667E-01 8.33333333E-02 5.00000000E-01
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-8.33333333E-02 8.33333333E-02 -4.16666667E-01
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-4.16666667E-01 1.66666667E-01 1.66666667E-01
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-3.33333333E-01 1.66666667E-01 2.50000000E-01
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-2.50000000E-01 1.66666667E-01 3.33333333E-01
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-1.66666667E-01 1.66666667E-01 4.16666667E-01
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-8.33333333E-02 1.66666667E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
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kptrlatt2 6 -6 6 6 6 -6 -6 6 6
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kptrlatt3 6 -6 6 6 6 -6 -6 6 6
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kptrlen 6.17122345E+01
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P mkmem1 28
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P mkmem2 126
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P mkmem3 126
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natom 2
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nband1 4
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nband2 4
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nband3 4
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ndtset 3
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ngfft 16 16 16
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nkpt1 28
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nkpt2 126
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nkpt3 126
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nstep 8
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nsym1 24
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nsym2 4
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nsym3 4
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ntime 13
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000
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prtden 0
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prteig 0
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prtwf 0
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rprim1 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
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7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
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rprim2 0.0000000000E+00 7.1064231509E-01 7.1064231509E-01
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7.0710678119E-01 3.5355339060E-03 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 3.5355339060E-03
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rprim3 0.0000000000E+00 7.0357124728E-01 7.0357124728E-01
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7.0710678119E-01 -3.5355339060E-03 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 -3.5355339060E-03
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shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
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shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
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spgroup1 216
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spgroup2 44
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spgroup3 44
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symafm1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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symafm2 1 1 1 1
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symafm3 1 1 1 1
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symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
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tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
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0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
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tolmxf 1.00000000E-05
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tolsym 1.00000000E-08
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tolvrs 1.00000000E-19
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typat 1 2
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wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
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0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
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0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
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0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
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0.05556 0.00926 0.00926 0.00926
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wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
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0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
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0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
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0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
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0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
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0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
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0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
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0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
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0.00926 0.00463
|
|
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
|
|
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463
|
|
outvars : Printing only first 50 k-points.
|
|
xangst1 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 1.3606961663E+00 1.3674996472E+00 1.3674996472E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 1.3606961663E+00 1.3538926855E+00 1.3538926855E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 2.5713431044E+00 2.5841998200E+00 2.5841998200E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 2.5713431044E+00 2.5584863889E+00 2.5584863889E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
znucl 15.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 174, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1426862 5.1426862 G(1)= -0.0972255 0.0972255 0.0972255
|
|
R(2)= 5.1426862 0.0000000 5.1426862 G(2)= 0.0972255 -0.0972255 0.0972255
|
|
R(3)= 5.1426862 5.1426862 0.0000000 G(3)= 0.0972255 0.0972255 -0.0972255
|
|
Unit cell volume ucvol= 2.7201952E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
|
|
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
|
|
- 15.00000 5.00000 171102 znucl, zion, pspdat
|
|
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 7.03163490
|
|
--- l ekb(1:nproj) -->
|
|
0 6.795192 1.078292
|
|
1 3.452929 0.907117
|
|
2 -3.024864 -0.802189
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
|
|
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
|
|
- 13.00000 3.00000 171102 znucl, zion, pspdat
|
|
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 0.57439192
|
|
--- l ekb(1:nproj) -->
|
|
0 5.725870 0.726131
|
|
1 6.190420 0.914022
|
|
2 -4.229503 -0.925599
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.08482146E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
|
|
initberry: for direction 1, nkstr = 6, nstr = 144
|
|
initberry: for direction 2, nkstr = 6, nstr = 144
|
|
initberry: for direction 3, nkstr = 6, nstr = 144
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2741672565630 -9.274E+00 1.231E-02 3.673E+00
|
|
ETOT 2 -9.2840973975341 -9.930E-03 1.956E-05 1.584E-01
|
|
ETOT 3 -9.2844340680046 -3.367E-04 2.699E-06 4.366E-03
|
|
ETOT 4 -9.2844384858110 -4.418E-06 1.995E-08 1.255E-04
|
|
ETOT 5 -9.2844385675779 -8.177E-08 3.534E-10 1.028E-06
|
|
ETOT 6 -9.2844385681275 -5.496E-10 2.392E-12 3.274E-08
|
|
ETOT 7 -9.2844385681497 -2.219E-11 1.120E-13 4.768E-10
|
|
ETOT 8 -9.2844385681503 -6.448E-13 3.472E-15 1.668E-12
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01620 0.01620 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 2.206976721E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.477930233E-01
|
|
Remapping in [-1,1] -7.477930233E-01
|
|
|
|
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.340041842E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01620 0.01620 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 2.206976721E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.477930233E-01
|
|
Remapping in [-1,1] -7.477930233E-01
|
|
|
|
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.340041842E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01620 -0.01620 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 2.206976721E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.477930233E-01
|
|
Remapping in [-1,1] -7.477930233E-01
|
|
|
|
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.340041842E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.834483398E-04 0.834483398E-04 0.834483398E-04
|
|
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
|
|
Total: -0.282749182E-01 -0.282749182E-01 -0.282749182E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.477447686E-02 0.477447686E-02 0.477447686E-02
|
|
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
|
|
Total: -0.161774270E+01 -0.161774270E+01 -0.161774270E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.09491882E-10 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.09491882E-10 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.09491882E-10 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 1.668E-12 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1426862, 5.1426862, ]
|
|
- [ 5.1426862, 0.0000000, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, 0.0000000, ]
|
|
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201952E+02
|
|
convergence: {deltae: -6.448E-13, res2: 1.668E-12, residm: 3.472E-15, diffor: null, }
|
|
etotal : -9.28443857E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.47753464E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.09491882E-10, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.09491882E-10, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.09491882E-10, ]
|
|
pressure_GPa: -6.1635E-06
|
|
xred :
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91222120
|
|
2 2.00000 0.97937928
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.57134310444295E+00 2.57134310444295E+00 2.57134310444295E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -9.28443856815034E+00
|
|
|
|
At Broyd/MD step 1, gradients are converged :
|
|
max grad (force/stress) = 0.0000E+00 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 16.346E-16; max= 34.722E-16
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.36069616633626 1.36069616633626 1.36069616633626
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
|
|
= 3.848629945385 3.848629945385 3.848629945385 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14775 Average Vxc (hartree)= -0.34161
|
|
Eigenvalues (hartree) for nkpt= 28 k points:
|
|
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
|
|
-0.24355 0.09966 0.13340 0.13823
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, itime: 1, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.34100500982041E+00
|
|
hartree : 8.79639261038836E-01
|
|
xc : -3.16747630870939E+00
|
|
Ewald energy : -8.74753884992007E+00
|
|
psp_core : 2.23690616503296E-01
|
|
local_psp : -3.33508360180407E+00
|
|
non_local_psp : 1.52132530492065E+00
|
|
total_energy : -9.28443856815034E+00
|
|
total_energy_eV : -2.52642421802528E+02
|
|
band_energy : -4.47113294174973E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.09491882E-10 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.09491882E-10 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.09491882E-10 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.1635E-06 GPa]
|
|
- sigma(1 1)= 6.16346292E-06 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.16346292E-06 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.16346292E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 126, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1683996 5.1683996 G(1)= -0.0972255 0.0967417 0.0967417
|
|
R(2)= 5.1426862 0.0257134 5.1426862 G(2)= 0.0972255 -0.0977140 0.0977140
|
|
R(3)= 5.1426862 5.1426862 0.0257134 G(3)= 0.0972255 0.0977140 -0.0977140
|
|
Unit cell volume ucvol= 2.7201272E+02 bohr^3
|
|
Angles (23,13,12)= 5.96690667E+01 5.98346712E+01 5.98346712E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.513 => boxcut(ratio)= 2.07114
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.120 168.096
|
|
initberry: for direction 1, nkstr = 6, nstr = 144
|
|
initberry: for direction 2, nkstr = 6, nstr = 144
|
|
initberry: for direction 3, nkstr = 6, nstr = 144
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2750532872660 -9.275E+00 5.297E-02 3.681E+00
|
|
ETOT 2 -9.2840507714032 -8.997E-03 1.755E-05 1.593E-01
|
|
ETOT 3 -9.2843894481662 -3.387E-04 2.754E-06 4.396E-03
|
|
ETOT 4 -9.2843938957419 -4.448E-06 2.285E-08 1.263E-04
|
|
ETOT 5 -9.2843939784272 -8.269E-08 3.960E-10 1.083E-06
|
|
ETOT 6 -9.2843939790456 -6.183E-10 5.896E-12 3.852E-08
|
|
ETOT 7 -9.2843939790735 -2.793E-11 5.032E-13 1.584E-09
|
|
ETOT 8 -9.2843939790750 -1.455E-12 2.966E-14 1.358E-11
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 5.178636472E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.448213635E-01
|
|
Remapping in [-1,1] -7.448213635E-01
|
|
|
|
Polarization -1.631413085E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.334091052E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -7.632075691E-04
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.507632076E-01
|
|
Remapping in [-1,1] -7.507632076E-01
|
|
|
|
Polarization -1.633501201E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.346038157E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01629 -0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -7.632075691E-04
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.507632076E-01
|
|
Remapping in [-1,1] -7.507632076E-01
|
|
|
|
Polarization -1.633501201E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.346038157E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: -0.288584815E-04 0.838957128E-04 0.838957128E-04
|
|
Ionic: -0.283590755E-01 -0.285008709E-01 -0.285008709E-01
|
|
Total: -0.283879340E-01 -0.284169752E-01 -0.284169752E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: -0.165113113E-02 0.480007320E-02 0.480007320E-02
|
|
Ionic: -0.162255774E+01 -0.163067053E+01 -0.163067053E+01
|
|
Total: -0.162420887E+01 -0.162587046E+01 -0.162587046E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.00261684E-07 sigma(3 2)= 3.27246034E-05
|
|
sigma(2 2)= -1.85843359E-07 sigma(3 1)= -3.62717824E-15
|
|
sigma(3 3)= -1.85843359E-07 sigma(2 1)= -3.62713613E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 1.358E-11 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1683996, 5.1683996, ]
|
|
- [ 5.1426862, 0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, 0.0257134, ]
|
|
lattice_lengths: [ 7.30922, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 59.669, 59.835, 59.835, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: -1.455E-12, res2: 1.358E-11, residm: 2.966E-14, diffor: null, }
|
|
etotal : -9.28439398E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48499333E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.00261684E-07, -3.62713613E-15, -3.62717824E-15, ]
|
|
- [ -3.62713613E-15, -1.85843359E-07, 3.27246034E-05, ]
|
|
- [ -3.62717824E-15, 3.27246034E-05, -1.85843359E-07, ]
|
|
pressure_GPa: 7.5705E-03
|
|
xred :
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.72948784E-03, -8.67550679E-21, 8.67550679E-21, ]
|
|
- [ 1.72948784E-03, 8.67550679E-21, -8.67550679E-21, ]
|
|
force_length_stats: {min: 1.72948784E-03, max: 1.72948784E-03, mean: 1.72948784E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91215624
|
|
2 2.00000 0.97937686
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.57134310444295E+00 2.58419981995443E+00 2.58419981995443E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72949E-03 9.98520E-04 (free atoms)
|
|
-1.72948783906014E-03 -8.67550678978558E-21 8.67550678978558E-21
|
|
1.72948783906014E-03 8.67550678978558E-21 -8.67550678978558E-21
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-7.54283167793566E-37 8.89421325837043E-03 8.89421325837043E-03
|
|
7.54283167793566E-37 -8.89421325837043E-03 -8.89421325837043E-03
|
|
Total energy (etotal) [Ha]= -9.28439397907498E+00
|
|
|
|
--- Iteration: ( 2/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2843989156405 -9.284E+00 3.365E-11 2.116E-04
|
|
ETOT 2 -9.2843993175031 -4.019E-07 1.240E-11 4.476E-06
|
|
ETOT 3 -9.2843993272338 -9.731E-09 2.877E-10 2.670E-07
|
|
ETOT 4 -9.2843993276220 -3.881E-10 9.896E-12 1.529E-08
|
|
ETOT 5 -9.2843993276453 -2.336E-11 1.414E-12 9.623E-10
|
|
ETOT 6 -9.2843993276469 -1.513E-12 1.147E-13 3.333E-11
|
|
ETOT 7 -9.2843993276469 -4.974E-14 4.058E-15 4.632E-13
|
|
ETOT 8 -9.2843993276469 1.066E-14 2.441E-17 4.967E-15
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.084021130E-03
|
|
Ionic phase -7.496636995E-01
|
|
Total phase -7.455796784E-01
|
|
Remapping in [-1,1] -7.455796784E-01
|
|
|
|
Polarization -1.633074053E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.343594243E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 3.310261408E-04
|
|
Ionic phase -7.503363005E-01
|
|
Total phase -7.500052743E-01
|
|
Remapping in [-1,1] -7.500052743E-01
|
|
|
|
Polarization -1.631852099E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.336602861E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01629 -0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 3.310261408E-04
|
|
Ionic phase -7.503363005E-01
|
|
Total phase -7.500052743E-01
|
|
Remapping in [-1,1] -7.500052743E-01
|
|
|
|
Polarization -1.631852099E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.336602861E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.125167938E-04 0.838884616E-04 0.838884616E-04
|
|
Ionic: -0.283717918E-01 -0.285008709E-01 -0.285008709E-01
|
|
Total: -0.283592750E-01 -0.284169824E-01 -0.284169824E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.716145370E-03 0.479965832E-02 0.479965832E-02
|
|
Ionic: -0.162328530E+01 -0.163067053E+01 -0.163067053E+01
|
|
Total: -0.162256915E+01 -0.162587087E+01 -0.162587087E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.19457796E-07 sigma(3 2)= 3.05253735E-05
|
|
sigma(2 2)= -9.70618858E-08 sigma(3 1)= -3.61819612E-15
|
|
sigma(3 3)= -9.70618858E-08 sigma(2 1)= -3.61821476E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 4.967E-15 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1683996, 5.1683996, ]
|
|
- [ 5.1426862, 0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, 0.0257134, ]
|
|
lattice_lengths: [ 7.30922, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 59.669, 59.835, 59.835, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: 1.066E-14, res2: 4.967E-15, residm: 2.441E-17, diffor: null, }
|
|
etotal : -9.28439933E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48683492E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.19457796E-07, -3.61821476E-15, -3.61819612E-15, ]
|
|
- [ -3.61821476E-15, -9.70618858E-08, 3.05253735E-05, ]
|
|
- [ -3.61819612E-15, 3.05253735E-05, -9.70618858E-08, ]
|
|
pressure_GPa: 5.0367E-03
|
|
xred :
|
|
- [ 2.5017E-01, 2.4983E-01, 2.4983E-01, P]
|
|
- [ -1.6815E-04, 1.6815E-04, 1.6815E-04, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.36287921E-03, 3.04810598E-20, -3.04810598E-20, ]
|
|
- [ 1.36287921E-03, -3.04810598E-20, 3.04810598E-20, ]
|
|
force_length_stats: {min: 1.36287921E-03, max: 1.36287921E-03, mean: 1.36287921E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91214646
|
|
2 2.00000 0.97937440
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.56961361660389E+00 2.58419981995443E+00 2.58419981995443E+00
|
|
1.72948783906014E-03 6.90580537173764E-15 6.62176290615279E-15
|
|
Reduced coordinates (xred)
|
|
2.50168150239856E-01 2.49831849760144E-01 2.49831849760144E-01
|
|
-1.68150239856453E-04 1.68150239856315E-04 1.68150239856370E-04
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36288E-03 7.86859E-04 (free atoms)
|
|
-1.36287920758532E-03 3.04810597730715E-20 -3.04810597730715E-20
|
|
1.36287920758532E-03 -3.04810597730715E-20 3.04810597730715E-20
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
5.42252694123241E-36 7.00886010522636E-03 7.00886010522636E-03
|
|
-5.42252694123241E-36 -7.00886010522636E-03 -7.00886010522636E-03
|
|
Total energy (etotal) [Ha]= -9.28439932764690E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-5.34857E-06
|
|
Relative =-5.76082E-07
|
|
|
|
--- Iteration: ( 3/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2844023971151 -9.284E+00 4.533E-10 2.922E-03
|
|
ETOT 2 -9.2844079496785 -5.553E-06 1.730E-10 6.205E-05
|
|
ETOT 3 -9.2844080847519 -1.351E-07 3.980E-09 3.658E-06
|
|
ETOT 4 -9.2844080900683 -5.316E-09 1.345E-10 2.091E-07
|
|
ETOT 5 -9.2844080903878 -3.195E-10 1.925E-11 1.319E-08
|
|
ETOT 6 -9.2844080904089 -2.110E-11 1.577E-12 4.580E-10
|
|
ETOT 7 -9.2844080904096 -6.484E-13 5.609E-14 6.359E-12
|
|
ETOT 8 -9.2844080904096 -8.882E-15 3.365E-16 6.847E-14
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 1.529171300E-05
|
|
Ionic phase -7.484134918E-01
|
|
Total phase -7.483982001E-01
|
|
Remapping in [-1,1] -7.483982001E-01
|
|
|
|
Polarization -1.639247578E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.378915918E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.399034095E-03
|
|
Ionic phase -7.515865082E-01
|
|
Total phase -7.471874741E-01
|
|
Remapping in [-1,1] -7.471874741E-01
|
|
|
|
Polarization -1.625721164E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.301524865E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01629 -0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.399034095E-03
|
|
Ionic phase -7.515865082E-01
|
|
Total phase -7.471874741E-01
|
|
Remapping in [-1,1] -7.471874741E-01
|
|
|
|
Polarization -1.625721164E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.301524865E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.166336720E-03 0.838747533E-04 0.838747533E-04
|
|
Ionic: -0.284190647E-01 -0.285008709E-01 -0.285008709E-01
|
|
Total: -0.282527280E-01 -0.284169962E-01 -0.284169962E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.951691577E-02 0.479887401E-02 0.479887401E-02
|
|
Ionic: -0.162599001E+01 -0.163067053E+01 -0.163067053E+01
|
|
Total: -0.161647309E+01 -0.162587166E+01 -0.162587166E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.76048744E-09 sigma(3 2)= 2.23518558E-05
|
|
sigma(2 2)= 1.32095942E-07 sigma(3 1)= -3.58456541E-15
|
|
sigma(3 3)= 1.32095942E-07 sigma(2 1)= -3.58455122E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 6.847E-14 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1683996, 5.1683996, ]
|
|
- [ 5.1426862, 0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, 0.0257134, ]
|
|
lattice_lengths: [ 7.30922, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 59.669, 59.835, 59.835, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: -8.882E-15, res2: 6.847E-14, residm: 3.365E-16, diffor: null, }
|
|
etotal : -9.28440809E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.49364644E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.76048744E-09, -3.58455122E-15, -3.58456541E-15, ]
|
|
- [ -3.58455122E-15, 1.32095942E-07, 2.23518558E-05, ]
|
|
- [ -3.58456541E-15, 2.23518558E-05, 1.32095942E-07, ]
|
|
pressure_GPa: -2.5050E-03
|
|
xred :
|
|
- [ 2.5079E-01, 2.4921E-01, 2.4921E-01, P]
|
|
- [ -7.9325E-04, 7.9325E-04, 7.9325E-04, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.68687165E-07, -4.35779876E-24, 4.35779876E-24, ]
|
|
- [ 1.68687165E-07, 4.35779876E-24, -4.35779876E-24, ]
|
|
force_length_stats: {min: 1.68687165E-07, max: 1.68687165E-07, mean: 1.68687165E-07, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91208364
|
|
2 2.00000 0.97935691
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.56318419074410E+00 2.58419981995440E+00 2.58419981995440E+00
|
|
8.15891369885100E-03 3.25781120405723E-14 3.12389828428656E-14
|
|
Reduced coordinates (xred)
|
|
2.50793254086235E-01 2.49206745913765E-01 2.49206745913765E-01
|
|
-7.93254086235987E-04 7.93254086235333E-04 7.93254086235594E-04
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68687E-07 9.73916E-08 (free atoms)
|
|
-1.68687165055804E-07 -4.35779875505242E-24 4.35779875505242E-24
|
|
1.68687165055804E-07 4.35779875505242E-24 -4.35779875505242E-24
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.91399745302973E-41 8.67505157348544E-07 8.67505157348544E-07
|
|
-4.91399745302973E-41 -8.67505157348544E-07 -8.67505157348544E-07
|
|
Total energy (etotal) [Ha]= -9.28440809040958E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-8.76276E-06
|
|
Relative =-9.43815E-07
|
|
|
|
At Broyd/MD step 3, gradients are converged :
|
|
max grad (force/stress) = 1.6869E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.865E-17; max= 33.647E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.250793254086 0.249206745914 0.249206745914
|
|
-0.000793254086 0.000793254086 0.000793254086
|
|
rms dE/dt= 7.7784E-07; max dE/dt= 1.2612E-06; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000001261191 0.000001261191
|
|
2 0.000000000000 -0.000000473820 -0.000000473820
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.35637865515998 1.36749964716225 1.36749964716225
|
|
2 0.00431751117628 0.00000000000002 0.00000000000002
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000016868717 -0.00000000000000 0.00000000000000
|
|
2 0.00000016868717 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.7391580E-08 1.6868717E-07 -7.655E-08 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000867424206 -0.00000000000000 0.00000000000000
|
|
2 0.00000867424206 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.0080760E-06 8.6742421E-06 -3.936E-06 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
|
|
= 3.848629945385 3.848629945385 3.848629945385 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14936 Average Vxc (hartree)= -0.34161
|
|
Eigenvalues (hartree) for nkpt= 126 k points:
|
|
kpt# 1, nband= 4, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.25171 0.12887 0.14733 0.14936
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.34101239350694E+00
|
|
hartree : 8.79636019511004E-01
|
|
xc : -3.16747224346373E+00
|
|
Ewald energy : -8.74765714836685E+00
|
|
psp_core : 2.23696208910408E-01
|
|
local_psp : -3.33494100237342E+00
|
|
non_local_psp : 1.52131768186607E+00
|
|
total_energy : -9.28440809040958E+00
|
|
total_energy_eV : -2.52641592461025E+02
|
|
band_energy : -4.45710867509602E-02
|
|
...
|
|
|
|
rms coord change= 7.9325E-04 atom, delta coord (reduced):
|
|
1 0.000793254086 -0.000793254086 -0.000793254086
|
|
2 -0.000793254086 0.000793254086 0.000793254086
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.76048744E-09 sigma(3 2)= 2.23518558E-05
|
|
sigma(2 2)= 1.32095942E-07 sigma(3 1)= -3.58456541E-15
|
|
sigma(3 3)= 1.32095942E-07 sigma(2 1)= -3.58455122E-15
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5050E-03 GPa]
|
|
- sigma(1 1)= -2.57742396E-04 sigma(3 2)= 6.57614190E-01
|
|
- sigma(2 2)= 3.88639613E-03 sigma(3 1)= -1.05461538E-10
|
|
- sigma(3 3)= 3.88639613E-03 sigma(2 1)= -1.05461120E-10
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 126, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 175, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1169728 5.1169728 G(1)= -0.0972255 0.0977140 0.0977140
|
|
R(2)= 5.1426862 -0.0257134 5.1426862 G(2)= 0.0972255 -0.0967417 0.0967417
|
|
R(3)= 5.1426862 5.1426862 -0.0257134 G(3)= 0.0972255 0.0967417 -0.0967417
|
|
Unit cell volume ucvol= 2.7201272E+02 bohr^3
|
|
Angles (23,13,12)= 6.03306577E+01 6.01654667E+01 6.01654667E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08153
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 168.120 168.096
|
|
initberry: for direction 1, nkstr = 6, nstr = 144
|
|
initberry: for direction 2, nkstr = 6, nstr = 144
|
|
initberry: for direction 3, nkstr = 6, nstr = 144
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
|
|
================================================================================
|
|
|
|
--- Iteration: ( 1/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2745201100551 -9.275E+00 1.258E-02 3.647E+00
|
|
ETOT 2 -9.2840652814167 -9.545E-03 3.141E-03 1.515E-01
|
|
ETOT 3 -9.2843892961628 -3.240E-04 4.637E-06 4.452E-03
|
|
ETOT 4 -9.2843939021379 -4.606E-06 2.292E-08 1.214E-04
|
|
ETOT 5 -9.2843939784330 -7.630E-08 3.820E-10 1.094E-06
|
|
ETOT 6 -9.2843939790406 -6.076E-10 5.183E-12 4.100E-08
|
|
ETOT 7 -9.2843939790730 -3.234E-11 4.562E-13 1.468E-09
|
|
ETOT 8 -9.2843939790744 -1.446E-12 2.772E-14 1.574E-11
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -7.632148897E-04
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.507632149E-01
|
|
Remapping in [-1,1] -7.507632149E-01
|
|
|
|
Polarization -1.633501217E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.346038248E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 5.178643472E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.448213565E-01
|
|
Remapping in [-1,1] -7.448213565E-01
|
|
|
|
Polarization -1.631413069E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.334090964E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01612 -0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 5.178643472E-03
|
|
Ionic phase -7.500000000E-01
|
|
Total phase -7.448213565E-01
|
|
Remapping in [-1,1] -7.448213565E-01
|
|
|
|
Polarization -1.631413069E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.334090964E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.195815389E-03 0.830609235E-04 0.830609235E-04
|
|
Ionic: -0.283590755E-01 -0.282172802E-01 -0.282172802E-01
|
|
Total: -0.281632601E-01 -0.281342192E-01 -0.281342192E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.112035307E-01 0.475231093E-02 0.475231093E-02
|
|
Ionic: -0.162255774E+01 -0.161444495E+01 -0.161444495E+01
|
|
Total: -0.161135421E+01 -0.160969264E+01 -0.160969264E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.00382771E-07 sigma(3 2)= -3.27246316E-05
|
|
sigma(2 2)= -1.85945990E-07 sigma(3 1)= -2.23291578E-15
|
|
sigma(3 3)= -1.85945990E-07 sigma(2 1)= -2.23288916E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 1.574E-11 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1169728, 5.1169728, ]
|
|
- [ 5.1426862, -0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, -0.0257134, ]
|
|
lattice_lengths: [ 7.23649, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 60.331, 60.165, 60.165, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: -1.446E-12, res2: 1.574E-11, residm: 2.772E-14, diffor: null, }
|
|
etotal : -9.28439398E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48499339E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.00382771E-07, -2.23288916E-15, -2.23291578E-15, ]
|
|
- [ -2.23288916E-15, -1.85945990E-07, -3.27246316E-05, ]
|
|
- [ -2.23291578E-15, -3.27246316E-05, -1.85945990E-07, ]
|
|
pressure_GPa: 7.5737E-03
|
|
xred :
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.72948442E-03, -5.79806668E-21, 5.79806668E-21, ]
|
|
- [ -1.72948442E-03, 5.79806668E-21, -5.79806668E-21, ]
|
|
force_length_stats: {min: 1.72948442E-03, max: 1.72948442E-03, mean: 1.72948442E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91215629
|
|
2 2.00000 0.97937684
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.57134310444295E+00 2.55848638891328E+00 2.55848638891328E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Reduced coordinates (xred)
|
|
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72948E-03 9.98518E-04 (free atoms)
|
|
1.72948442283265E-03 -5.79806668255751E-21 5.79806668255751E-21
|
|
-1.72948442283265E-03 5.79806668255751E-21 -5.79806668255751E-21
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.70717869488729E-36 -8.89419568978447E-03 -8.89419568978447E-03
|
|
2.70717869488729E-36 8.89419568978447E-03 8.89419568978447E-03
|
|
Total energy (etotal) [Ha]= -9.28439397907440E+00
|
|
|
|
--- Iteration: ( 2/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2843988688878 -9.284E+00 3.656E-11 2.415E-04
|
|
ETOT 2 -9.2843993168960 -4.480E-07 1.332E-11 4.694E-06
|
|
ETOT 3 -9.2843993271938 -1.030E-08 2.546E-10 2.991E-07
|
|
ETOT 4 -9.2843993276131 -4.192E-10 1.061E-11 1.541E-08
|
|
ETOT 5 -9.2843993276355 -2.246E-11 1.230E-12 9.166E-10
|
|
ETOT 6 -9.2843993276370 -1.496E-12 1.051E-13 3.147E-11
|
|
ETOT 7 -9.2843993276371 -4.619E-14 3.978E-15 5.810E-13
|
|
ETOT 8 -9.2843993276371 -1.776E-15 3.909E-17 6.196E-15
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 3.310238609E-04
|
|
Ionic phase -7.503362998E-01
|
|
Total phase -7.500052760E-01
|
|
Remapping in [-1,1] -7.500052760E-01
|
|
|
|
Polarization -1.631852102E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.336602881E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.084023407E-03
|
|
Ionic phase -7.496637002E-01
|
|
Total phase -7.455796768E-01
|
|
Remapping in [-1,1] -7.455796768E-01
|
|
|
|
Polarization -1.633074050E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.343594223E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01612 -0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.084023407E-03
|
|
Ionic phase -7.496637002E-01
|
|
Total phase -7.455796768E-01
|
|
Remapping in [-1,1] -7.455796768E-01
|
|
|
|
Polarization -1.633074050E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.343594223E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.154425504E-03 0.830537504E-04 0.830537504E-04
|
|
Ionic: -0.283463593E-01 -0.282172802E-01 -0.282172802E-01
|
|
Total: -0.281919338E-01 -0.281342264E-01 -0.281342264E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.883541840E-02 0.475190052E-02 0.475190052E-02
|
|
Ionic: -0.162183019E+01 -0.161444495E+01 -0.161444495E+01
|
|
Total: -0.161299477E+01 -0.160969305E+01 -0.160969305E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.19458751E-07 sigma(3 2)= -3.05253733E-05
|
|
sigma(2 2)= -9.70629483E-08 sigma(3 1)= -2.23941829E-15
|
|
sigma(3 3)= -9.70629483E-08 sigma(2 1)= -2.23938041E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 6.196E-15 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1169728, 5.1169728, ]
|
|
- [ 5.1426862, -0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, -0.0257134, ]
|
|
lattice_lengths: [ 7.23649, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 60.331, 60.165, 60.165, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: -1.776E-15, res2: 6.196E-15, residm: 3.909E-17, diffor: null, }
|
|
etotal : -9.28439933E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48683491E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.19458751E-07, -2.23938041E-15, -2.23941829E-15, ]
|
|
- [ -2.23938041E-15, -9.70629483E-08, -3.05253733E-05, ]
|
|
- [ -2.23941829E-15, -3.05253733E-05, -9.70629483E-08, ]
|
|
pressure_GPa: 5.0367E-03
|
|
xred :
|
|
- [ 2.4983E-01, 2.5017E-01, 2.5017E-01, P]
|
|
- [ 1.6815E-04, -1.6815E-04, -1.6815E-04, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.36287991E-03, 3.21962219E-21, -3.21962219E-21, ]
|
|
- [ -1.36287991E-03, -3.21962219E-21, 3.21962219E-21, ]
|
|
force_length_stats: {min: 1.36287991E-03, max: 1.36287991E-03, mean: 1.36287991E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91214647
|
|
2 2.00000 0.97937440
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.57307258886578E+00 2.55848638891328E+00 2.55848638891328E+00
|
|
-1.72948442283265E-03 -5.80192331481328E-20 8.59242863674240E-20
|
|
Reduced coordinates (xred)
|
|
2.49831850092287E-01 2.50168149907712E-01 2.50168149907712E-01
|
|
1.68149907713031E-04 -1.68149907712075E-04 -1.68149907712075E-04
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36288E-03 7.86859E-04 (free atoms)
|
|
1.36287991093584E-03 3.21962218719696E-21 -3.21962218719696E-21
|
|
-1.36287991093584E-03 -3.21962218719696E-21 3.21962218719696E-21
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.08505615845731E-36 -7.00886372233736E-03 -7.00886372233736E-03
|
|
-1.08505615845731E-36 7.00886372233736E-03 7.00886372233736E-03
|
|
Total energy (etotal) [Ha]= -9.28439932763705E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-5.34856E-06
|
|
Relative =-5.76081E-07
|
|
|
|
--- Iteration: ( 3/13) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-19, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.2844017536636 -9.284E+00 5.024E-10 3.333E-03
|
|
ETOT 2 -9.2844079412300 -6.188E-06 1.866E-10 6.520E-05
|
|
ETOT 3 -9.2844080843203 -1.431E-07 3.527E-09 4.112E-06
|
|
ETOT 4 -9.2844080900796 -5.759E-09 1.450E-10 2.120E-07
|
|
ETOT 5 -9.2844080903877 -3.081E-10 1.677E-11 1.259E-08
|
|
ETOT 6 -9.2844080904084 -2.068E-11 1.439E-12 4.332E-10
|
|
ETOT 7 -9.2844080904090 -6.466E-13 5.471E-14 7.998E-12
|
|
ETOT 8 -9.2844080904090 0.000E+00 5.401E-16 8.548E-14
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.16667 0.00000 0.00000 (in reduced coordinates)
|
|
-0.01620 0.01629 0.01629 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 4.399071302E-03
|
|
Ionic phase -7.515865197E-01
|
|
Total phase -7.471874484E-01
|
|
Remapping in [-1,1] -7.471874484E-01
|
|
|
|
Polarization -1.625721109E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.301524546E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.16667 0.00000 (in reduced coordinates)
|
|
0.01620 -0.01612 0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 1.525449129E-05
|
|
Ionic phase -7.484134803E-01
|
|
Total phase -7.483982258E-01
|
|
Remapping in [-1,1] -7.483982258E-01
|
|
|
|
Polarization -1.639247634E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.378916240E-01 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.16667 (in reduced coordinates)
|
|
0.01620 0.01612 -0.01612 (in cartesian coordinates - atomic units)
|
|
Number of strings: 144
|
|
Number of k points in string: 6
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 1.525449129E-05
|
|
Ionic phase -7.484134803E-01
|
|
Total phase -7.483982258E-01
|
|
Remapping in [-1,1] -7.483982258E-01
|
|
|
|
Polarization -1.639247634E-02 (a.u. of charge)/bohr^2
|
|
Polarization -9.378916240E-01 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.576804361E-06 0.830401784E-04 0.830401784E-04
|
|
Ionic: -0.282990859E-01 -0.282172802E-01 -0.282172802E-01
|
|
Total: -0.282985091E-01 -0.281342400E-01 -0.281342400E-01
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
|
|
Electronic berry phase: 0.330017239E-04 0.475112400E-02 0.475112400E-02
|
|
Ionic: -0.161912545E+01 -0.161444495E+01 -0.161444495E+01
|
|
Total: -0.161909245E+01 -0.160969383E+01 -0.160969383E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.76071550E-09 sigma(3 2)= -2.23517647E-05
|
|
sigma(2 2)= 1.32093914E-07 sigma(3 1)= -2.26310948E-15
|
|
sigma(3 3)= 1.32093914E-07 sigma(2 1)= -2.26318612E-15
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 8 was not enough SCF cycles to converge;
|
|
potential residual= 8.548E-14 exceeds tolvrs= 1.000E-19
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1169728, 5.1169728, ]
|
|
- [ 5.1426862, -0.0257134, 5.1426862, ]
|
|
- [ 5.1426862, 5.1426862, -0.0257134, ]
|
|
lattice_lengths: [ 7.23649, 7.27290, 7.27290, ]
|
|
lattice_angles: [ 60.331, 60.165, 60.165, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7201272E+02
|
|
convergence: {deltae: 0.000E+00, res2: 8.548E-14, residm: 5.401E-16, diffor: null, }
|
|
etotal : -9.28440809E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.49364650E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.76071550E-09, -2.26318612E-15, -2.26310948E-15, ]
|
|
- [ -2.26318612E-15, 1.32093914E-07, -2.23517647E-05, ]
|
|
- [ -2.26310948E-15, -2.23517647E-05, 1.32093914E-07, ]
|
|
pressure_GPa: -2.5050E-03
|
|
xred :
|
|
- [ 2.4921E-01, 2.5079E-01, 2.5079E-01, P]
|
|
- [ 7.9326E-04, -7.9326E-04, -7.9326E-04, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.56028114E-07, 1.09756518E-23, -1.09756518E-23, ]
|
|
- [ -1.56028114E-07, -1.09756518E-23, 1.09756518E-23, ]
|
|
force_length_stats: {min: 1.56028114E-07, max: 1.56028114E-07, mean: 1.56028114E-07, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.91208364
|
|
2 2.00000 0.97935691
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.57950207759182E+00 2.55848638891330E+00 2.55848638891330E+00
|
|
-8.15897314887020E-03 -2.31487528520049E-14 -2.30053325554424E-14
|
|
Reduced coordinates (xred)
|
|
2.49206740133710E-01 2.50793259866290E-01 2.50793259866290E-01
|
|
7.93259866290554E-04 -7.93259866290540E-04 -7.93259866290568E-04
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56028E-07 9.00829E-08 (free atoms)
|
|
1.56028113824801E-07 1.09756517903932E-23 -1.09756517903932E-23
|
|
-1.56028113824801E-07 -1.09756517903932E-23 1.09756517903932E-23
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.11955320178090E-39 -8.02403629165285E-07 -8.02403629165285E-07
|
|
1.11667456440516E-39 8.02403629165285E-07 8.02403629165285E-07
|
|
Total energy (etotal) [Ha]= -9.28440809040905E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-8.76277E-06
|
|
Relative =-9.43816E-07
|
|
|
|
At Broyd/MD step 3, gradients are converged :
|
|
max grad (force/stress) = 1.5603E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.259E-17; max= 54.015E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.249206740134 0.250793259866 0.250793259866
|
|
0.000793259866 -0.000793259866 -0.000793259866
|
|
rms dE/dt= 7.2985E-07; max dE/dt= 4.0848E-07; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000001196331 -0.000001196331
|
|
2 0.000000000000 0.000000408476 0.000000408476
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.36501370897214 1.35389268550065 1.35389268550065
|
|
2 -0.00431754263588 -0.00000000000001 -0.00000000000001
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000015602811 0.00000000000000 -0.00000000000000
|
|
2 -0.00000015602811 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 9.0082874E-08 1.5602811E-07 7.660E-08 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000802328753 0.00000000000000 -0.00000000000000
|
|
2 -0.00000802328753 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.6322472E-06 8.0232875E-06 3.939E-06 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
|
|
= 3.848629945385 3.848629945385 3.848629945385 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14936 Average Vxc (hartree)= -0.34161
|
|
Eigenvalues (hartree) for nkpt= 126 k points:
|
|
kpt# 1, nband= 4, wtk= 0.00463, kpt= -0.0833 0.0000 0.0000 (reduced coord)
|
|
-0.25145 0.13119 0.14621 0.14823
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, itime: 3, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.34101239410245E+00
|
|
hartree : 8.79636019719267E-01
|
|
xc : -3.16747224365125E+00
|
|
Ewald energy : -8.74765714960608E+00
|
|
psp_core : 2.23696208909791E-01
|
|
local_psp : -3.33494100192231E+00
|
|
non_local_psp : 1.52131768203908E+00
|
|
total_energy : -9.28440809040905E+00
|
|
total_energy_eV : -2.52641592461010E+02
|
|
band_energy : -4.45710868435491E-02
|
|
...
|
|
|
|
rms coord change= 7.9326E-04 atom, delta coord (reduced):
|
|
1 -0.000793259866 0.000793259866 0.000793259866
|
|
2 0.000793259866 -0.000793259866 -0.000793259866
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.76071550E-09 sigma(3 2)= -2.23517647E-05
|
|
sigma(2 2)= 1.32093914E-07 sigma(3 1)= -2.26310948E-15
|
|
sigma(3 3)= 1.32093914E-07 sigma(2 1)= -2.26318612E-15
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5050E-03 GPa]
|
|
- sigma(1 1)= -2.57749106E-04 sigma(3 2)= -6.57611511E-01
|
|
- sigma(2 2)= 3.88633647E-03 sigma(3 1)= -6.65829685E-11
|
|
- sigma(3 3)= 3.88633647E-03 sigma(2 1)= -6.65852232E-11
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr
|
|
amu 3.09737620E+01 2.69815390E+01
|
|
berryopt -1
|
|
dilatmx 1.05000000E+00
|
|
ecut 5.00000000E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -9.2844385682E+00
|
|
etotal2 -9.2844080904E+00
|
|
etotal3 -9.2844080904E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -1.6868716506E-07 -4.3577987551E-24 4.3577987551E-24
|
|
1.6868716506E-07 4.3577987551E-24 -4.3577987551E-24
|
|
fcart3 1.5602811382E-07 1.0975651790E-23 -1.0975651790E-23
|
|
-1.5602811382E-07 -1.0975651790E-23 1.0975651790E-23
|
|
- fftalg 512
|
|
ionmov 2
|
|
ixc -1012
|
|
jdtset 1 2 3
|
|
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
|
|
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
|
|
-8.33333333E-02 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
|
|
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
|
|
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
|
|
-8.33333333E-02 3.33333333E-01 0.00000000E+00
|
|
-1.66666667E-01 4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.66666667E-01 5.00000000E-01 8.33333333E-02
|
|
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
|
|
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
|
|
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
|
|
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 0.00000000E+00
|
|
-1.66666667E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.33333333E-01 0.00000000E+00
|
|
-3.33333333E-01 4.16666667E-01 0.00000000E+00
|
|
-4.16666667E-01 5.00000000E-01 0.00000000E+00
|
|
-3.33333333E-01 5.00000000E-01 8.33333333E-02
|
|
-2.50000000E-01 5.00000000E-01 1.66666667E-01
|
|
-8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.66666667E-01 0.00000000E+00 8.33333333E-02
|
|
-8.33333333E-02 0.00000000E+00 1.66666667E-01
|
|
-8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
-3.33333333E-01 0.00000000E+00 8.33333333E-02
|
|
-2.50000000E-01 0.00000000E+00 1.66666667E-01
|
|
-1.66666667E-01 0.00000000E+00 2.50000000E-01
|
|
-8.33333333E-02 0.00000000E+00 3.33333333E-01
|
|
-2.50000000E-01 8.33333333E-02 8.33333333E-02
|
|
-1.66666667E-01 8.33333333E-02 1.66666667E-01
|
|
-8.33333333E-02 8.33333333E-02 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 0.00000000E+00 8.33333333E-02
|
|
-4.16666667E-01 0.00000000E+00 1.66666667E-01
|
|
-3.33333333E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 3.33333333E-01
|
|
-1.66666667E-01 0.00000000E+00 4.16666667E-01
|
|
-8.33333333E-02 0.00000000E+00 5.00000000E-01
|
|
-4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
-3.33333333E-01 8.33333333E-02 1.66666667E-01
|
|
-2.50000000E-01 8.33333333E-02 2.50000000E-01
|
|
-1.66666667E-01 8.33333333E-02 3.33333333E-01
|
|
-8.33333333E-02 8.33333333E-02 4.16666667E-01
|
|
-2.50000000E-01 1.66666667E-01 1.66666667E-01
|
|
-1.66666667E-01 1.66666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 3.33333333E-01
|
|
-8.33333333E-02 2.50000000E-01 2.50000000E-01
|
|
3.33333333E-01 0.00000000E+00 8.33333333E-02
|
|
4.16666667E-01 0.00000000E+00 1.66666667E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-4.16666667E-01 0.00000000E+00 3.33333333E-01
|
|
-3.33333333E-01 0.00000000E+00 4.16666667E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
|
|
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
|
|
4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
5.00000000E-01 8.33333333E-02 1.66666667E-01
|
|
-4.16666667E-01 8.33333333E-02 2.50000000E-01
|
|
-3.33333333E-01 8.33333333E-02 3.33333333E-01
|
|
-2.50000000E-01 8.33333333E-02 4.16666667E-01
|
|
-1.66666667E-01 8.33333333E-02 5.00000000E-01
|
|
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
|
|
-4.16666667E-01 1.66666667E-01 1.66666667E-01
|
|
-3.33333333E-01 1.66666667E-01 2.50000000E-01
|
|
-2.50000000E-01 1.66666667E-01 3.33333333E-01
|
|
-1.66666667E-01 1.66666667E-01 4.16666667E-01
|
|
-8.33333333E-02 1.66666667E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt3 -8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.66666667E-01 0.00000000E+00 8.33333333E-02
|
|
-8.33333333E-02 0.00000000E+00 1.66666667E-01
|
|
-8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
-4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
-3.33333333E-01 0.00000000E+00 8.33333333E-02
|
|
-2.50000000E-01 0.00000000E+00 1.66666667E-01
|
|
-1.66666667E-01 0.00000000E+00 2.50000000E-01
|
|
-8.33333333E-02 0.00000000E+00 3.33333333E-01
|
|
-2.50000000E-01 8.33333333E-02 8.33333333E-02
|
|
-1.66666667E-01 8.33333333E-02 1.66666667E-01
|
|
-8.33333333E-02 8.33333333E-02 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 0.00000000E+00 8.33333333E-02
|
|
-4.16666667E-01 0.00000000E+00 1.66666667E-01
|
|
-3.33333333E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 3.33333333E-01
|
|
-1.66666667E-01 0.00000000E+00 4.16666667E-01
|
|
-8.33333333E-02 0.00000000E+00 5.00000000E-01
|
|
-4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
-3.33333333E-01 8.33333333E-02 1.66666667E-01
|
|
-2.50000000E-01 8.33333333E-02 2.50000000E-01
|
|
-1.66666667E-01 8.33333333E-02 3.33333333E-01
|
|
-8.33333333E-02 8.33333333E-02 4.16666667E-01
|
|
-2.50000000E-01 1.66666667E-01 1.66666667E-01
|
|
-1.66666667E-01 1.66666667E-01 2.50000000E-01
|
|
-8.33333333E-02 1.66666667E-01 3.33333333E-01
|
|
-8.33333333E-02 2.50000000E-01 2.50000000E-01
|
|
3.33333333E-01 0.00000000E+00 8.33333333E-02
|
|
4.16666667E-01 0.00000000E+00 1.66666667E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-4.16666667E-01 0.00000000E+00 3.33333333E-01
|
|
-3.33333333E-01 0.00000000E+00 4.16666667E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-1.66666667E-01 0.00000000E+00 -4.16666667E-01
|
|
-8.33333333E-02 0.00000000E+00 -3.33333333E-01
|
|
4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
5.00000000E-01 8.33333333E-02 1.66666667E-01
|
|
-4.16666667E-01 8.33333333E-02 2.50000000E-01
|
|
-3.33333333E-01 8.33333333E-02 3.33333333E-01
|
|
-2.50000000E-01 8.33333333E-02 4.16666667E-01
|
|
-1.66666667E-01 8.33333333E-02 5.00000000E-01
|
|
-8.33333333E-02 8.33333333E-02 -4.16666667E-01
|
|
-4.16666667E-01 1.66666667E-01 1.66666667E-01
|
|
-3.33333333E-01 1.66666667E-01 2.50000000E-01
|
|
-2.50000000E-01 1.66666667E-01 3.33333333E-01
|
|
-1.66666667E-01 1.66666667E-01 4.16666667E-01
|
|
-8.33333333E-02 1.66666667E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
|
|
kptrlatt2 6 -6 6 6 6 -6 -6 6 6
|
|
kptrlatt3 6 -6 6 6 6 -6 -6 6 6
|
|
kptrlen 6.17122345E+01
|
|
P mkmem1 28
|
|
P mkmem2 126
|
|
P mkmem3 126
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
nkpt1 28
|
|
nkpt2 126
|
|
nkpt3 126
|
|
nstep 8
|
|
nsym1 24
|
|
nsym2 4
|
|
nsym3 4
|
|
ntime 13
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
rprim1 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
|
|
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
|
|
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
|
|
rprim2 0.0000000000E+00 7.1064231509E-01 7.1064231509E-01
|
|
7.0710678119E-01 3.5355339060E-03 7.0710678119E-01
|
|
7.0710678119E-01 7.0710678119E-01 3.5355339060E-03
|
|
rprim3 0.0000000000E+00 7.0357124728E-01 7.0357124728E-01
|
|
7.0710678119E-01 -3.5355339060E-03 7.0710678119E-01
|
|
7.0710678119E-01 7.0710678119E-01 -3.5355339060E-03
|
|
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
spgroup1 216
|
|
spgroup2 44
|
|
spgroup3 44
|
|
strten1 2.0949188185E-10 2.0949188196E-10 2.0949188196E-10
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -8.7604874438E-09 1.3209594176E-07 1.3209594176E-07
|
|
2.2351855778E-05 -3.5845654092E-15 -3.5845512175E-15
|
|
strten3 -8.7607155046E-09 1.3209391385E-07 1.3209391385E-07
|
|
-2.2351764724E-05 -2.2631094821E-15 -2.2631861159E-15
|
|
symafm1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1
|
|
symafm2 1 1 1 1
|
|
symafm3 1 1 1 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
|
|
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
|
0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
tolmxf 1.00000000E-05
|
|
tolsym 1.00000000E-08
|
|
tolvrs 1.00000000E-19
|
|
typat 1 2
|
|
wtk1 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
|
|
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
|
|
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
|
|
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
|
|
0.05556 0.00926 0.00926 0.00926
|
|
wtk2 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
|
|
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463
|
|
wtk3 0.00463 0.00463 0.00926 0.00926 0.00463 0.00463
|
|
0.00926 0.00926 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00463 0.00926
|
|
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00463 0.00926 0.00926 0.00926 0.00926
|
|
0.00926 0.00926 0.00463 0.00926 0.00926 0.00926
|
|
0.00926 0.00463
|
|
outvars : Printing only first 50 k-points.
|
|
xangst1 1.3606961663E+00 1.3606961663E+00 1.3606961663E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 1.3563786552E+00 1.3674996472E+00 1.3674996472E+00
|
|
4.3175111763E-03 1.7239594391E-14 1.6530957740E-14
|
|
xangst3 1.3650137090E+00 1.3538926855E+00 1.3538926855E+00
|
|
-4.3175426359E-03 -1.2249792417E-14 -1.2173897664E-14
|
|
xcart1 2.5713431044E+00 2.5713431044E+00 2.5713431044E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 2.5631841907E+00 2.5841998200E+00 2.5841998200E+00
|
|
8.1589136989E-03 3.2578112041E-14 3.1238982843E-14
|
|
xcart3 2.5795020776E+00 2.5584863889E+00 2.5584863889E+00
|
|
-8.1589731489E-03 -2.3148752852E-14 -2.3005332555E-14
|
|
xred1 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred2 2.5079325409E-01 2.4920674591E-01 2.4920674591E-01
|
|
-7.9325408624E-04 7.9325408624E-04 7.9325408624E-04
|
|
xred3 2.4920674013E-01 2.5079325987E-01 2.5079325987E-01
|
|
7.9325986629E-04 -7.9325986629E-04 -7.9325986629E-04
|
|
znucl 15.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
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|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 14.7 wall= 14.8
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================================================================================
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|
Calculation completed.
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.Delivered 63 WARNINGs and 3 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 14.7 wall= 14.8
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