mirror of https://github.com/abinit/abinit.git
3622 lines
186 KiB
Plaintext
3622 lines
186 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 19h29 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t21_MPI4/t21.abi
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- output file -> t21_MPI4.abo
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- root for input files -> t21_MPI4i
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- root for output files -> t21_MPI4o
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DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
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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 = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 0 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 106 nfft = 6912 nkpt = 1
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================================================================================
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P This job should need less than 3.077 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
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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 = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 106 nfft = 6912 nkpt = 1
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================================================================================
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P This job should need less than 3.810 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 3 : space group R-3 m (#166); Bravais hR (rhombohedral)
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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 = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 0 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 5
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mpw = 107 nfft = 6912 nkpt = 5
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================================================================================
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P This job should need less than 3.168 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 4 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 5
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mpw = 107 nfft = 6912 nkpt = 5
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================================================================================
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P This job should need less than 3.901 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 5 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 3 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 0 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 106 nfft = 6912 nkpt = 1
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================================================================================
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P This job should need less than 3.077 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 6 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 3 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 106 nfft = 6912 nkpt = 1
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================================================================================
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P This job should need less than 3.810 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 7 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 3 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 0 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 5
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mpw = 107 nfft = 6912 nkpt = 5
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================================================================================
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P This job should need less than 3.168 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 8 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 3 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 5
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mpw = 107 nfft = 6912 nkpt = 5
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================================================================================
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P This job should need less than 3.901 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.198 Mbytes ; DEN or POT disk file : 0.055 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 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
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amu 2.80855000E+01
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chksymtnons 0
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densfor_pred 6
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diemac 1.20000000E+01
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ecut 1.00000000E+01 Hartree
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enunit 2
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- fftalg 401
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ionmov1 0
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ionmov2 0
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ionmov3 0
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ionmov4 0
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ionmov5 3
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ionmov6 3
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ionmov7 3
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ionmov8 3
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istwfk1 1
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istwfk2 1
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istwfk5 1
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istwfk6 1
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ixc 3
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jdtset 1 2 3 4 5 6 7 8
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt1 0
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kptopt2 0
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kptopt3 1
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kptopt4 1
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kptopt5 0
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kptopt6 0
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kptopt7 1
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kptopt8 1
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen1 3.00000000E+01
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kptrlen2 3.00000000E+01
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kptrlen3 2.07320000E+01
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kptrlen4 2.07320000E+01
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kptrlen5 3.00000000E+01
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kptrlen6 3.00000000E+01
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kptrlen7 2.07320000E+01
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kptrlen8 2.07320000E+01
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P mkmem1 1
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P mkmem2 1
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P mkmem3 5
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P mkmem4 5
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P mkmem5 1
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P mkmem6 1
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P mkmem7 5
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P mkmem8 5
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natom 2
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nband1 12
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nband2 12
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nband3 12
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nband4 12
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nband5 12
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nband6 12
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nband7 12
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nband8 12
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ndtset 8
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ngfft 24 24 24
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nkpt1 1
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nkpt2 1
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nkpt3 5
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nkpt4 5
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nkpt5 1
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nkpt6 1
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nkpt7 5
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nkpt8 5
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nblock_lobpcg 6
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- npband 2
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- npfft 2
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nstep 20
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nsym 12
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ntime1 1
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ntime2 1
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ntime3 1
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ntime4 1
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ntime5 5
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ntime6 5
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ntime7 5
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ntime8 5
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt1 0
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occopt2 7
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occopt3 0
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occopt4 7
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occopt5 0
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occopt6 7
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occopt7 0
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occopt8 7
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optforces1 2
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optforces2 2
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optforces3 2
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optforces4 2
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optforces5 1
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optforces6 1
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optforces7 1
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optforces8 1
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ortalg -2
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paral_kgb 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 166
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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timopt -1
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tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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toldfe1 1.00000000E-10 Hartree
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toldfe2 1.00000000E-10 Hartree
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toldfe3 1.00000000E-10 Hartree
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toldfe4 1.00000000E-10 Hartree
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toldfe5 0.00000000E+00 Hartree
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toldfe6 0.00000000E+00 Hartree
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toldfe7 0.00000000E+00 Hartree
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toldfe8 0.00000000E+00 Hartree
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toldff1 0.00000000E+00
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toldff2 0.00000000E+00
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toldff3 0.00000000E+00
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toldff4 0.00000000E+00
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toldff5 1.00000000E-06
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toldff6 1.00000000E-06
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toldff7 1.00000000E-07
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toldff8 1.00000000E-07
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tolmxf1 5.00000000E-05
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tolmxf2 5.00000000E-05
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tolmxf3 5.00000000E-05
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tolmxf4 5.00000000E-05
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tolmxf5 1.00000000E-05
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tolmxf6 1.00000000E-05
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tolmxf7 1.00000000E-05
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tolmxf8 1.00000000E-05
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tsmear1 1.00000000E-02 Hartree
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tsmear2 1.00000000E-03 Hartree
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tsmear3 1.00000000E-02 Hartree
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tsmear4 1.00000000E-03 Hartree
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tsmear5 1.00000000E-02 Hartree
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tsmear6 1.00000000E-03 Hartree
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tsmear7 1.00000000E-02 Hartree
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tsmear8 1.00000000E-03 Hartree
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typat 1 1
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wfoptalg 114
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wtk1 1.00000
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wtk2 1.00000
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wtk3 0.37500 0.18750 0.18750 0.18750 0.06250
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wtk4 0.37500 0.18750 0.18750 0.18750 0.06250
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wtk5 1.00000
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wtk6 1.00000
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wtk7 0.37500 0.18750 0.18750 0.18750 0.06250
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wtk8 0.37500 0.18750 0.18750 0.18750 0.06250
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.phoney_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.phoney_mod
|
|
- 2 bohr rc 15 hartree ec psp for silicon 8 November 1991 (new)
|
|
- 14.00000 4.00000 980710 znucl, zion, pspdat
|
|
5 3 2 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
1.000000E-06 3.075239E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0042666 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= -1.82035725
|
|
--- l ekb(1:nproj) -->
|
|
0 3.773677 10.247662
|
|
1 2.166328 2.055393
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-2.91257160E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 106.000 106.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -7.2427154526300 -7.243E+00 2.363E-04 4.518E+01
|
|
ETOT 2 -7.2578400320462 -1.512E-02 2.845E-07 2.797E+00
|
|
ETOT 3 -7.2585783614165 -7.383E-04 1.028E-08 3.884E-02
|
|
ETOT 4 -7.2585848183441 -6.457E-06 2.559E-09 1.158E-04
|
|
ETOT 5 -7.2585848331385 -1.479E-08 1.938E-11 1.099E-06
|
|
ETOT 6 -7.2585848333226 -1.842E-10 9.674E-14 3.261E-08
|
|
ETOT 7 -7.2585848333285 -5.838E-12 7.285E-15 5.877E-10
|
|
ETOT 8 -7.2585848333286 -1.110E-13 7.055E-16 3.900E-12
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 1.110E-13 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964518E-03 sigma(3 2)= -2.72091507E-04
|
|
sigma(2 2)= -1.27964518E-03 sigma(3 1)= -2.72091507E-04
|
|
sigma(3 3)= -1.27964518E-03 sigma(2 1)= -2.72091507E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.110E-13, res2: 3.900E-12, residm: 7.055E-16, diffor: null, }
|
|
etotal : -7.25858483E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.92768399E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.27964518E-03, -2.72091507E-04, -2.72091507E-04, ]
|
|
- [ -2.72091507E-04, -1.27964518E-03, -2.72091507E-04, ]
|
|
- [ -2.72091507E-04, -2.72091507E-04, -1.27964518E-03, ]
|
|
pressure_GPa: 3.7648E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.08336442E-01, -1.08336442E-01, -1.08336442E-01, ]
|
|
- [ 1.08336442E-01, 1.08336442E-01, 1.08336442E-01, ]
|
|
force_length_stats: {min: 1.87644222E-01, max: 1.87644222E-01, mean: 1.87644222E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80985939
|
|
2 2.00000 1.88335664
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 63.809E-18; max= 70.553E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.1230E+00; max dE/dt= 1.1230E+00; dE/dt below (all hartree)
|
|
1 1.123015559975 1.123015559975 1.123015559975
|
|
2 -1.123015559975 -1.123015559975 -1.123015559975
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.20679920773367 1.20679920773367 1.20679920773367
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.10833644221255 -0.10833644221255 -0.10833644221255
|
|
2 0.10833644221255 0.10833644221255 0.10833644221255
|
|
frms,max,avg= 1.0833644E-01 1.0833644E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -5.57088337747438 -5.57088337747438 -5.57088337747438
|
|
2 5.57088337747438 5.57088337747438 5.57088337747438
|
|
frms,max,avg= 5.5708834E+00 5.5708834E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.29277 Average Vxc (hartree)= -0.32106
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18900 0.20016 0.29277 0.29277 0.30752 0.30752 0.35446 0.38220
|
|
0.49813 0.53454 0.53454 0.60778
|
|
Fermi (or HOMO) energy (eV) = 7.96663 Average Vxc (eV)= -8.73650
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.14299 5.44664 7.96663 7.96663 8.36806 8.36806 9.64528 10.40011
|
|
13.55483 14.54558 14.54558 16.53844
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.06784172216941E+00
|
|
hartree : 8.43091005065604E-01
|
|
xc : -2.50122326124592E+00
|
|
Ewald energy : -8.26608138368135E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.93127394565672E+00
|
|
non_local_psp : 1.63365411891435E+00
|
|
total_energy : -7.25858483332859E+00
|
|
total_energy_eV : -1.97516138180078E+02
|
|
band_energy : 1.19339169312002E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964518E-03 sigma(3 2)= -2.72091507E-04
|
|
sigma(2 2)= -1.27964518E-03 sigma(3 1)= -2.72091507E-04
|
|
sigma(3 3)= -1.27964518E-03 sigma(2 1)= -2.72091507E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.7648E+01 GPa]
|
|
- sigma(1 1)= -3.76484546E+01 sigma(3 2)= -8.00520718E+00
|
|
- sigma(2 2)= -3.76484546E+01 sigma(3 1)= -8.00520718E+00
|
|
- sigma(3 3)= -3.76484546E+01 sigma(2 1)= -8.00520718E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 106.000 106.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -7.2427154526300 -7.243E+00 2.363E-04 4.518E+01
|
|
ETOT 2 -7.2578400320462 -1.512E-02 2.845E-07 2.797E+00
|
|
ETOT 3 -7.2585783614165 -7.383E-04 1.028E-08 3.884E-02
|
|
ETOT 4 -7.2585848183441 -6.457E-06 2.559E-09 1.158E-04
|
|
ETOT 5 -7.2585848331385 -1.479E-08 1.938E-11 1.099E-06
|
|
ETOT 6 -7.2585848333226 -1.842E-10 9.674E-14 3.261E-08
|
|
ETOT 7 -7.2585848333285 -5.838E-12 7.285E-15 5.877E-10
|
|
ETOT 8 -7.2585848333286 -1.110E-13 7.055E-16 3.900E-12
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 1.110E-13 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964518E-03 sigma(3 2)= -2.72091507E-04
|
|
sigma(2 2)= -1.27964518E-03 sigma(3 1)= -2.72091507E-04
|
|
sigma(3 3)= -1.27964518E-03 sigma(2 1)= -2.72091507E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.110E-13, res2: 3.900E-12, residm: 7.055E-16, diffor: null, }
|
|
etotal : -7.25858483E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.01007192E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.27964518E-03, -2.72091507E-04, -2.72091507E-04, ]
|
|
- [ -2.72091507E-04, -1.27964518E-03, -2.72091507E-04, ]
|
|
- [ -2.72091507E-04, -2.72091507E-04, -1.27964518E-03, ]
|
|
pressure_GPa: 3.7648E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.08336442E-01, -1.08336442E-01, -1.08336442E-01, ]
|
|
- [ 1.08336442E-01, 1.08336442E-01, 1.08336442E-01, ]
|
|
force_length_stats: {min: 1.87644222E-01, max: 1.87644222E-01, mean: 1.87644222E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80985939
|
|
2 2.00000 1.88335664
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 63.809E-18; max= 70.553E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.1230E+00; max dE/dt= 1.1230E+00; dE/dt below (all hartree)
|
|
1 1.123015559975 1.123015559975 1.123015559975
|
|
2 -1.123015559975 -1.123015559975 -1.123015559975
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.20679920773367 1.20679920773367 1.20679920773367
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.10833644221255 -0.10833644221255 -0.10833644221255
|
|
2 0.10833644221255 0.10833644221255 0.10833644221255
|
|
frms,max,avg= 1.0833644E-01 1.0833644E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -5.57088337747438 -5.57088337747438 -5.57088337747438
|
|
2 5.57088337747438 5.57088337747438 5.57088337747438
|
|
frms,max,avg= 5.5708834E+00 5.5708834E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.30101 Average Vxc (hartree)= -0.32106
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18900 0.20016 0.29277 0.29277 0.30752 0.30752 0.35446 0.38220
|
|
0.49813 0.53454 0.53454 0.60778
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Fermi (or HOMO) energy (eV) = 8.19082 Average Vxc (eV)= -8.73650
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.14299 5.44664 7.96663 7.96663 8.36806 8.36806 9.64528 10.40011
|
|
13.55483 14.54558 14.54558 16.53844
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.06784172216941E+00
|
|
hartree : 8.43091005065604E-01
|
|
xc : -2.50122326124592E+00
|
|
Ewald energy : -8.26608138368135E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.93127394565672E+00
|
|
non_local_psp : 1.63365411891435E+00
|
|
internal : -7.25858483332859E+00
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -7.25858483332859E+00
|
|
total_energy_eV : -1.97516138180078E+02
|
|
band_energy : 1.19339169312002E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964518E-03 sigma(3 2)= -2.72091507E-04
|
|
sigma(2 2)= -1.27964518E-03 sigma(3 1)= -2.72091507E-04
|
|
sigma(3 3)= -1.27964518E-03 sigma(2 1)= -2.72091507E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.7648E+01 GPa]
|
|
- sigma(1 1)= -3.76484546E+01 sigma(3 2)= -8.00520718E+00
|
|
- sigma(2 2)= -3.76484546E+01 sigma(3 1)= -8.00520718E+00
|
|
- sigma(3 3)= -3.76484546E+01 sigma(2 1)= -8.00520718E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 107, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 105.500 105.493
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -7.8941506372804 -7.894E+00 3.464E-03 1.260E+01
|
|
ETOT 2 -7.8992890508105 -5.138E-03 1.585E-05 4.222E-01
|
|
ETOT 3 -7.8994158543919 -1.268E-04 1.993E-05 1.116E-02
|
|
ETOT 4 -7.8994189633235 -3.109E-06 4.003E-06 1.785E-04
|
|
ETOT 5 -7.8994190140632 -5.074E-08 5.183E-06 2.629E-07
|
|
ETOT 6 -7.8994190142808 -2.176E-10 1.068E-06 3.023E-09
|
|
ETOT 7 -7.8994190142823 -1.483E-12 8.325E-07 6.009E-11
|
|
ETOT 8 -7.8994190142823 -3.109E-14 1.361E-07 1.067E-12
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 3.109E-14 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256062E-05 sigma(3 2)= -2.51514435E-04
|
|
sigma(2 2)= 2.33256062E-05 sigma(3 1)= -2.51514435E-04
|
|
sigma(3 3)= 2.33256062E-05 sigma(2 1)= -2.51514435E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -3.109E-14, res2: 1.067E-12, residm: 1.361E-07, diffor: null, }
|
|
etotal : -7.89941901E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.24581389E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.33256062E-05, -2.51514435E-04, -2.51514435E-04, ]
|
|
- [ -2.51514435E-04, 2.33256062E-05, -2.51514435E-04, ]
|
|
- [ -2.51514435E-04, -2.51514435E-04, 2.33256062E-05, ]
|
|
pressure_GPa: -6.8626E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.85164783E-02, -5.85164783E-02, -5.85164783E-02, ]
|
|
- [ 5.85164783E-02, 5.85164783E-02, 5.85164783E-02, ]
|
|
force_length_stats: {min: 1.01353513E-01, max: 1.01353513E-01, mean: 1.01353513E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72924635
|
|
2 2.00000 1.79283255
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 23.579E-10; max= 13.615E-08
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 6.0658E-01; max dE/dt= 6.0658E-01; dE/dt below (all hartree)
|
|
1 0.606581813620 0.606581813620 0.606581813620
|
|
2 -0.606581813620 -0.606581813620 -0.606581813620
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.20679920773367 1.20679920773367 1.20679920773367
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.05851647825778 -0.05851647825778 -0.05851647825778
|
|
2 0.05851647825778 0.05851647825778 0.05851647825778
|
|
frms,max,avg= 5.8516478E-02 5.8516478E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -3.00903804275776 -3.00903804275776 -3.00903804275777
|
|
2 3.00903804275776 3.00903804275776 3.00903804275777
|
|
frms,max,avg= 3.0090380E+00 3.0090380E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22458 Average Vxc (hartree)= -0.33187
|
|
Eigenvalues (hartree) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12249 0.00052 0.09936 0.14412 0.25482 0.39336 0.41681 0.45801
|
|
0.57693 0.61349 0.65175 0.67471
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 6.11117 Average Vxc (eV)= -9.03075
|
|
Eigenvalues ( eV ) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-3.33315 0.01428 2.70374 3.92184 6.93401 10.70397 11.34210 12.46299
|
|
15.69905 16.69389 17.73495 18.35968
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.06725042853232E+00
|
|
hartree : 5.78444795367871E-01
|
|
xc : -2.38482548165910E+00
|
|
Ewald energy : -8.26608138368135E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.57393839981377E+00
|
|
non_local_psp : 1.78432411586566E+00
|
|
total_energy : -7.89941901428232E+00
|
|
total_energy_eV : -2.14954123068619E+02
|
|
band_energy : 3.24737668906335E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256062E-05 sigma(3 2)= -2.51514435E-04
|
|
sigma(2 2)= 2.33256062E-05 sigma(3 1)= -2.51514435E-04
|
|
sigma(3 3)= 2.33256062E-05 sigma(2 1)= -2.51514435E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.8626E-01 GPa]
|
|
- sigma(1 1)= 6.86262913E-01 sigma(3 2)= -7.39980890E+00
|
|
- sigma(2 2)= 6.86262913E-01 sigma(3 1)= -7.39980890E+00
|
|
- sigma(3 3)= 6.86262913E-01 sigma(2 1)= -7.39980890E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 107, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 105.500 105.493
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -7.8941506372804 -7.894E+00 3.464E-03 1.260E+01
|
|
ETOT 2 -7.8992890508105 -5.138E-03 1.585E-05 4.222E-01
|
|
ETOT 3 -7.8994158543919 -1.268E-04 1.993E-05 1.116E-02
|
|
ETOT 4 -7.8994189633235 -3.109E-06 4.003E-06 1.785E-04
|
|
ETOT 5 -7.8994190140632 -5.074E-08 5.183E-06 2.629E-07
|
|
ETOT 6 -7.8994190142808 -2.176E-10 1.068E-06 3.023E-09
|
|
ETOT 7 -7.8994190142823 -1.483E-12 8.325E-07 6.009E-11
|
|
ETOT 8 -7.8994190142823 -3.109E-14 1.361E-07 1.067E-12
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 3.109E-14 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256062E-05 sigma(3 2)= -2.51514435E-04
|
|
sigma(2 2)= 2.33256062E-05 sigma(3 1)= -2.51514435E-04
|
|
sigma(3 3)= 2.33256062E-05 sigma(2 1)= -2.51514435E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -3.109E-14, res2: 1.067E-12, residm: 1.361E-07, diffor: null, }
|
|
etotal : -7.89941901E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.36354276E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.33256062E-05, -2.51514435E-04, -2.51514435E-04, ]
|
|
- [ -2.51514435E-04, 2.33256062E-05, -2.51514435E-04, ]
|
|
- [ -2.51514435E-04, -2.51514435E-04, 2.33256062E-05, ]
|
|
pressure_GPa: -6.8626E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.85164783E-02, -5.85164783E-02, -5.85164783E-02, ]
|
|
- [ 5.85164783E-02, 5.85164783E-02, 5.85164783E-02, ]
|
|
force_length_stats: {min: 1.01353513E-01, max: 1.01353513E-01, mean: 1.01353513E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72924635
|
|
2 2.00000 1.79283255
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 23.579E-10; max= 13.615E-08
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 6.0658E-01; max dE/dt= 6.0658E-01; dE/dt below (all hartree)
|
|
1 0.606581813620 0.606581813620 0.606581813620
|
|
2 -0.606581813620 -0.606581813620 -0.606581813620
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.20679920773367 1.20679920773367 1.20679920773367
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.05851647825778 -0.05851647825778 -0.05851647825778
|
|
2 0.05851647825778 0.05851647825778 0.05851647825778
|
|
frms,max,avg= 5.8516478E-02 5.8516478E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -3.00903804275776 -3.00903804275776 -3.00903804275777
|
|
2 3.00903804275776 3.00903804275776 3.00903804275777
|
|
frms,max,avg= 3.0090380E+00 3.0090380E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.23635 Average Vxc (hartree)= -0.33187
|
|
Eigenvalues (hartree) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12249 0.00052 0.09936 0.14412 0.25482 0.39336 0.41681 0.45801
|
|
0.57693 0.61349 0.65175 0.67471
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 6.43153 Average Vxc (eV)= -9.03075
|
|
Eigenvalues ( eV ) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-3.33315 0.01428 2.70374 3.92184 6.93401 10.70397 11.34210 12.46299
|
|
15.69905 16.69389 17.73495 18.35968
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.06725042853232E+00
|
|
hartree : 5.78444795367871E-01
|
|
xc : -2.38482548165910E+00
|
|
Ewald energy : -8.26608138368135E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.57393839981377E+00
|
|
non_local_psp : 1.78432411586566E+00
|
|
internal : -7.89941901428232E+00
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -7.89941901428232E+00
|
|
total_energy_eV : -2.14954123068619E+02
|
|
band_energy : 3.24737668906335E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256062E-05 sigma(3 2)= -2.51514435E-04
|
|
sigma(2 2)= 2.33256062E-05 sigma(3 1)= -2.51514435E-04
|
|
sigma(3 3)= 2.33256062E-05 sigma(2 1)= -2.51514435E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.8626E-01 GPa]
|
|
- sigma(1 1)= 6.86262913E-01 sigma(3 2)= -7.39980890E+00
|
|
- sigma(2 2)= 6.86262913E-01 sigma(3 1)= -7.39980890E+00
|
|
- sigma(3 3)= 6.86262913E-01 sigma(2 1)= -7.39980890E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 106.000 106.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
|
|
================================================================================
|
|
|
|
--- Iteration: (1/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.2427154526300 -7.243E+00 2.363E-04 4.518E+01 1.075E-01 1.075E-01
|
|
ETOT 2 -7.2578400320462 -1.512E-02 2.845E-07 2.797E+00 1.050E-03 1.086E-01
|
|
ETOT 3 -7.2585783614165 -7.383E-04 1.028E-08 3.884E-02 1.908E-04 1.084E-01
|
|
ETOT 4 -7.2585848183441 -6.457E-06 2.559E-09 1.158E-04 2.775E-05 1.083E-01
|
|
ETOT 5 -7.2585848331385 -1.479E-08 1.938E-11 1.099E-06 2.200E-06 1.083E-01
|
|
ETOT 6 -7.2585848333226 -1.842E-10 9.674E-14 3.261E-08 5.492E-07 1.083E-01
|
|
ETOT 7 -7.2585848333285 -5.838E-12 7.285E-15 5.877E-10 1.713E-07 1.083E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.713E-07 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964578E-03 sigma(3 2)= -2.72090792E-04
|
|
sigma(2 2)= -1.27964578E-03 sigma(3 1)= -2.72090792E-04
|
|
sigma(3 3)= -1.27964578E-03 sigma(2 1)= -2.72090792E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -5.838E-12, res2: 5.877E-10, residm: 7.285E-15, diffor: 1.713E-07, }
|
|
etotal : -7.25858483E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.92768394E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.27964578E-03, -2.72090792E-04, -2.72090792E-04, ]
|
|
- [ -2.72090792E-04, -1.27964578E-03, -2.72090792E-04, ]
|
|
- [ -2.72090792E-04, -2.72090792E-04, -1.27964578E-03, ]
|
|
pressure_GPa: 3.7648E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.08336465E-01, -1.08336465E-01, -1.08336465E-01, ]
|
|
- [ 1.08336465E-01, 1.08336465E-01, 1.08336465E-01, ]
|
|
force_length_stats: {min: 1.87644262E-01, max: 1.87644262E-01, mean: 1.87644262E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80985950
|
|
2 2.00000 1.88335675
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.28052000000000E+00 2.28052000000000E+00 2.28052000000000E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08336E-01 1.08336E-01 (free atoms)
|
|
-1.08336465457423E-01 -1.08336465457423E-01 -1.08336465457423E-01
|
|
1.08336465457423E-01 1.08336465457423E-01 1.08336465457423E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.12301580093165E+00 1.12301580093165E+00 1.12301580093165E+00
|
|
-1.12301580093165E+00 -1.12301580093165E+00 -1.12301580093165E+00
|
|
Total energy (etotal) [Ha]= -7.25858483332848E+00
|
|
|
|
--- Iteration: (2/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3010345179381 -7.301E+00 2.339E-09 4.553E-01 8.435E-02 2.398E-02
|
|
ETOT 2 -7.3011176931951 -8.318E-05 1.020E-11 9.658E-03 2.982E-03 2.697E-02
|
|
ETOT 3 -7.3011190400126 -1.347E-06 2.180E-10 1.710E-04 4.281E-04 2.740E-02
|
|
ETOT 4 -7.3011190738374 -3.382E-08 4.743E-12 3.151E-06 2.989E-05 2.743E-02
|
|
ETOT 5 -7.3011190745427 -7.053E-10 4.158E-14 3.057E-08 1.896E-06 2.743E-02
|
|
ETOT 6 -7.3011190745482 -5.480E-12 1.804E-15 7.943E-10 2.625E-07 2.743E-02
|
|
ETOT 7 -7.3011190745484 -2.203E-13 5.450E-17 2.518E-12 1.139E-08 2.743E-02
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.139E-08 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.13046490E-03 sigma(3 2)= -6.16436776E-05
|
|
sigma(2 2)= -1.13046490E-03 sigma(3 1)= -6.16436776E-05
|
|
sigma(3 3)= -1.13046490E-03 sigma(2 1)= -6.16436776E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -2.203E-13, res2: 2.518E-12, residm: 5.450E-17, diffor: 1.139E-08, }
|
|
etotal : -7.30111907E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.69769379E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.13046490E-03, -6.16436776E-05, -6.16436776E-05, ]
|
|
- [ -6.16436776E-05, -1.13046490E-03, -6.16436776E-05, ]
|
|
- [ -6.16436776E-05, -6.16436776E-05, -1.13046490E-03, ]
|
|
pressure_GPa: 3.3259E+01
|
|
xred :
|
|
- [ -1.0451E-02, -1.0451E-02, -1.0451E-02, Si]
|
|
- [ 2.3045E-01, 2.3045E-01, 2.3045E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.74266331E-02, -2.74266331E-02, -2.74266331E-02, ]
|
|
- [ 2.74266331E-02, 2.74266331E-02, 2.74266331E-02, ]
|
|
force_length_stats: {min: 4.75043221E-02, max: 4.75043221E-02, mean: 4.75043221E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87322440
|
|
2 2.00000 1.87137152
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.08336465457423E-01 -1.08336465457423E-01 -1.08336465457423E-01
|
|
2.38885646545742E+00 2.38885646545742E+00 2.38885646545742E+00
|
|
Reduced coordinates (xred)
|
|
-1.04511350045749E-02 -1.04511350045749E-02 -1.04511350045749E-02
|
|
2.30451135004575E-01 2.30451135004575E-01 2.30451135004575E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74266E-02 2.74266E-02 (free atoms)
|
|
-2.74266331387876E-02 -2.74266331387876E-02 -2.74266331387876E-02
|
|
2.74266331387876E-02 2.74266331387876E-02 2.74266331387876E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.84304479116672E-01 2.84304479116672E-01 2.84304479116672E-01
|
|
-2.84304479116672E-01 -2.84304479116672E-01 -2.84304479116672E-01
|
|
Total energy (etotal) [Ha]= -7.30111907454838E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.25342E-02
|
|
Relative =-5.84273E-03
|
|
|
|
--- Iteration: (3/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3049046157233 -7.305E+00 2.910E-09 1.310E-02 2.838E-02 9.533E-04
|
|
ETOT 2 -7.3049057831012 -1.167E-06 6.485E-13 2.502E-04 4.337E-05 9.099E-04
|
|
ETOT 3 -7.3049058256709 -4.257E-08 1.044E-10 1.011E-05 1.160E-06 9.088E-04
|
|
ETOT 4 -7.3049058280205 -2.350E-09 2.721E-12 1.754E-07 1.579E-06 9.103E-04
|
|
ETOT 5 -7.3049058280525 -3.203E-11 1.486E-14 9.410E-10 3.367E-07 9.107E-04
|
|
ETOT 6 -7.3049058280527 -1.821E-13 8.133E-16 5.118E-12 7.279E-09 9.107E-04
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 7.279E-09 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11809344E-03 sigma(3 2)= 1.98324941E-06
|
|
sigma(2 2)= -1.11809344E-03 sigma(3 1)= 1.98324941E-06
|
|
sigma(3 3)= -1.11809344E-03 sigma(2 1)= 1.98324941E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.821E-13, res2: 5.118E-12, residm: 8.133E-16, diffor: 7.279E-09, }
|
|
etotal : -7.30490583E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.60653233E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11809344E-03, 1.98324941E-06, 1.98324941E-06, ]
|
|
- [ 1.98324941E-06, -1.11809344E-03, 1.98324941E-06, ]
|
|
- [ 1.98324941E-06, 1.98324941E-06, -1.11809344E-03, ]
|
|
pressure_GPa: 3.2895E+01
|
|
xred :
|
|
- [ -1.5162E-02, -1.5162E-02, -1.5162E-02, Si]
|
|
- [ 2.3516E-01, 2.3516E-01, 2.3516E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.10678431E-04, 9.10678431E-04, 9.10678431E-04, ]
|
|
- [ -9.10678431E-04, -9.10678431E-04, -9.10678431E-04, ]
|
|
force_length_stats: {min: 1.57734131E-03, max: 1.57734131E-03, mean: 1.57734131E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87490430
|
|
2 2.00000 1.86254204
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.57170788879247E-01 -1.57170788879247E-01 -1.57170788879247E-01
|
|
2.43769078887925E+00 2.43769078887925E+00 2.43769078887925E+00
|
|
Reduced coordinates (xred)
|
|
-1.51621444027828E-02 -1.51621444027828E-02 -1.51621444027829E-02
|
|
2.35162144402783E-01 2.35162144402783E-01 2.35162144402783E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.10678E-04 9.10678E-04 (free atoms)
|
|
9.10678430568097E-04 9.10678430568097E-04 9.10678430568097E-04
|
|
-9.10678430568097E-04 -9.10678430568097E-04 -9.10678430568097E-04
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-9.44009261126889E-03 -9.44009261126889E-03 -9.44009261126889E-03
|
|
9.44009261126889E-03 9.44009261126889E-03 9.44009261126889E-03
|
|
Total energy (etotal) [Ha]= -7.30490582805271E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.78675E-03
|
|
Relative =-5.18519E-04
|
|
|
|
--- Iteration: (4/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3049104216012 -7.305E+00 4.323E-12 1.368E-06 9.120E-04 1.366E-06
|
|
ETOT 2 -7.3049104217182 -1.170E-10 1.669E-16 2.499E-08 1.828E-07 1.548E-06
|
|
ETOT 3 -7.3049104217221 -3.894E-12 7.524E-16 1.010E-09 6.025E-08 1.609E-06
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 6.025E-08 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11808120E-03 sigma(3 2)= -3.29214541E-09
|
|
sigma(2 2)= -1.11808120E-03 sigma(3 1)= -3.29214541E-09
|
|
sigma(3 3)= -1.11808120E-03 sigma(2 1)= -3.29214541E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -3.894E-12, res2: 1.010E-09, residm: 7.524E-16, diffor: 6.025E-08, }
|
|
etotal : -7.30491042E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.59965066E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11808120E-03, -3.29214541E-09, -3.29214541E-09, ]
|
|
- [ -3.29214541E-09, -1.11808120E-03, -3.29214541E-09, ]
|
|
- [ -3.29214541E-09, -3.29214541E-09, -1.11808120E-03, ]
|
|
pressure_GPa: 3.2895E+01
|
|
xred :
|
|
- [ -1.5000E-02, -1.5000E-02, -1.5000E-02, Si]
|
|
- [ 2.3500E-01, 2.3500E-01, 2.3500E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.60863247E-06, -1.60863247E-06, -1.60863247E-06, ]
|
|
- [ 1.60863247E-06, 1.60863247E-06, 1.60863247E-06, ]
|
|
force_length_stats: {min: 2.78623317E-06, max: 2.78623317E-06, mean: 2.78623317E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.86781699
|
|
2 2.00000 1.87605696
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.55487675770081E-01 -1.55487675770081E-01 -1.55487675770081E-01
|
|
2.43600767577008E+00 2.43600767577008E+00 2.43600767577008E+00
|
|
Reduced coordinates (xred)
|
|
-1.49997757833379E-02 -1.49997757833379E-02 -1.49997757833379E-02
|
|
2.34999775783338E-01 2.34999775783338E-01 2.34999775783338E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60863E-06 1.60863E-06 (free atoms)
|
|
-1.60863247299364E-06 -1.60863247299364E-06 -1.60863247299364E-06
|
|
1.60863247299364E-06 1.60863247299364E-06 1.60863247299364E-06
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.66750842150521E-05 1.66750842150521E-05 1.66750842150521E-05
|
|
-1.66750842150521E-05 -1.66750842150521E-05 -1.66750842150521E-05
|
|
Total energy (etotal) [Ha]= -7.30491042172207E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.59367E-06
|
|
Relative =-6.28847E-07
|
|
|
|
At Broyd/MD step 4, gradients are converged :
|
|
max grad (force/stress) = 1.6086E-06 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 90.914E-18; max= 75.240E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.014999775783 -0.014999775783 -0.014999775783
|
|
0.234999775783 0.234999775783 0.234999775783
|
|
rms dE/dt= 1.6675E-05; max dE/dt= 1.6675E-05; dE/dt below (all hartree)
|
|
1 0.000016675084 0.000016675084 0.000016675084
|
|
2 -0.000016675084 -0.000016675084 -0.000016675084
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.08228053423416 -0.08228053423416 -0.08228053423416
|
|
2 1.28907974196783 1.28907974196782 1.28907974196783
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000160863247 -0.00000160863247 -0.00000160863247
|
|
2 0.00000160863247 0.00000160863247 0.00000160863247
|
|
frms,max,avg= 1.6086325E-06 1.6086325E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00008271920068 -0.00008271920068 -0.00008271920068
|
|
2 0.00008271920068 0.00008271920068 0.00008271920068
|
|
frms,max,avg= 8.2719201E-05 8.2719201E-05 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.25997 Average Vxc (hartree)= -0.32063
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18238 0.25996 0.25997 0.25997 0.33812 0.33812 0.33812 0.36221
|
|
0.50430 0.52880 0.52880 0.63394
|
|
Fermi (or HOMO) energy (eV) = 7.07401 Average Vxc (eV)= -8.72471
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-4.96279 7.07397 7.07401 7.07401 9.20082 9.20082 9.20084 9.85630
|
|
13.72279 14.38942 14.38942 17.25034
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, itime: 4, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.03530259064031E+00
|
|
hartree : 8.42601639612458E-01
|
|
xc : -2.50138411292200E+00
|
|
Ewald energy : -8.31456383428406E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.86840001932598E+00
|
|
non_local_psp : 1.60612640345116E+00
|
|
total_energy : -7.30491042172207E+00
|
|
total_energy_eV : -1.98776721548394E+02
|
|
band_energy : 1.19502935208683E+00
|
|
...
|
|
|
|
rms coord change= 1.5000E-02 atom, delta coord (reduced):
|
|
1 -0.014999775783 -0.014999775783 -0.014999775783
|
|
2 0.014999775783 0.014999775783 0.014999775783
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11808120E-03 sigma(3 2)= -3.29214541E-09
|
|
sigma(2 2)= -1.11808120E-03 sigma(3 1)= -3.29214541E-09
|
|
sigma(3 3)= -1.11808120E-03 sigma(2 1)= -3.29214541E-09
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2895E+01 GPa]
|
|
- sigma(1 1)= -3.28950789E+01 sigma(3 2)= -9.68582458E-05
|
|
- sigma(2 2)= -3.28950789E+01 sigma(3 1)= -9.68582458E-05
|
|
- sigma(3 3)= -3.28950789E+01 sigma(2 1)= -9.68582458E-05
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 106.000 106.000
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
|
|
================================================================================
|
|
|
|
--- Iteration: (1/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.2427154526300 -7.243E+00 2.363E-04 4.518E+01 1.075E-01 1.075E-01
|
|
ETOT 2 -7.2578400320462 -1.512E-02 2.845E-07 2.797E+00 1.050E-03 1.086E-01
|
|
ETOT 3 -7.2585783614165 -7.383E-04 1.028E-08 3.884E-02 1.908E-04 1.084E-01
|
|
ETOT 4 -7.2585848183441 -6.457E-06 2.559E-09 1.158E-04 2.775E-05 1.083E-01
|
|
ETOT 5 -7.2585848331385 -1.479E-08 1.938E-11 1.099E-06 2.200E-06 1.083E-01
|
|
ETOT 6 -7.2585848333226 -1.842E-10 9.674E-14 3.261E-08 5.492E-07 1.083E-01
|
|
ETOT 7 -7.2585848333285 -5.838E-12 7.285E-15 5.877E-10 1.713E-07 1.083E-01
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.713E-07 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.27964578E-03 sigma(3 2)= -2.72090792E-04
|
|
sigma(2 2)= -1.27964578E-03 sigma(3 1)= -2.72090792E-04
|
|
sigma(3 3)= -1.27964578E-03 sigma(2 1)= -2.72090792E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -5.838E-12, res2: 5.877E-10, residm: 7.285E-15, diffor: 1.713E-07, }
|
|
etotal : -7.25858483E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.01007145E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.27964578E-03, -2.72090792E-04, -2.72090792E-04, ]
|
|
- [ -2.72090792E-04, -1.27964578E-03, -2.72090792E-04, ]
|
|
- [ -2.72090792E-04, -2.72090792E-04, -1.27964578E-03, ]
|
|
pressure_GPa: 3.7648E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.08336465E-01, -1.08336465E-01, -1.08336465E-01, ]
|
|
- [ 1.08336465E-01, 1.08336465E-01, 1.08336465E-01, ]
|
|
force_length_stats: {min: 1.87644262E-01, max: 1.87644262E-01, mean: 1.87644262E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80985950
|
|
2 2.00000 1.88335675
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.28052000000000E+00 2.28052000000000E+00 2.28052000000000E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08336E-01 1.08336E-01 (free atoms)
|
|
-1.08336465457423E-01 -1.08336465457423E-01 -1.08336465457423E-01
|
|
1.08336465457423E-01 1.08336465457423E-01 1.08336465457423E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.12301580093165E+00 1.12301580093165E+00 1.12301580093165E+00
|
|
-1.12301580093165E+00 -1.12301580093165E+00 -1.12301580093165E+00
|
|
Total energy (etotal) [Ha]= -7.25858483332848E+00
|
|
|
|
--- Iteration: (2/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3010345179381 -7.301E+00 2.339E-09 4.553E-01 8.435E-02 2.398E-02
|
|
ETOT 2 -7.3011176931951 -8.318E-05 1.020E-11 9.658E-03 2.982E-03 2.697E-02
|
|
ETOT 3 -7.3011190400126 -1.347E-06 2.180E-10 1.710E-04 4.281E-04 2.740E-02
|
|
ETOT 4 -7.3011190738374 -3.382E-08 4.743E-12 3.151E-06 2.989E-05 2.743E-02
|
|
ETOT 5 -7.3011190745427 -7.053E-10 4.158E-14 3.057E-08 1.896E-06 2.743E-02
|
|
ETOT 6 -7.3011190745482 -5.480E-12 1.804E-15 7.943E-10 2.625E-07 2.743E-02
|
|
ETOT 7 -7.3011190745484 -2.203E-13 5.450E-17 2.518E-12 1.139E-08 2.743E-02
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 1.139E-08 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.13046490E-03 sigma(3 2)= -6.16436776E-05
|
|
sigma(2 2)= -1.13046490E-03 sigma(3 1)= -6.16436776E-05
|
|
sigma(3 3)= -1.13046490E-03 sigma(2 1)= -6.16436776E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -2.203E-13, res2: 2.518E-12, residm: 5.450E-17, diffor: 1.139E-08, }
|
|
etotal : -7.30111907E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.24866611E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.13046490E-03, -6.16436776E-05, -6.16436776E-05, ]
|
|
- [ -6.16436776E-05, -1.13046490E-03, -6.16436776E-05, ]
|
|
- [ -6.16436776E-05, -6.16436776E-05, -1.13046490E-03, ]
|
|
pressure_GPa: 3.3259E+01
|
|
xred :
|
|
- [ -1.0451E-02, -1.0451E-02, -1.0451E-02, Si]
|
|
- [ 2.3045E-01, 2.3045E-01, 2.3045E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.74266331E-02, -2.74266331E-02, -2.74266331E-02, ]
|
|
- [ 2.74266331E-02, 2.74266331E-02, 2.74266331E-02, ]
|
|
force_length_stats: {min: 4.75043221E-02, max: 4.75043221E-02, mean: 4.75043221E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87322440
|
|
2 2.00000 1.87137152
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.08336465457423E-01 -1.08336465457423E-01 -1.08336465457423E-01
|
|
2.38885646545742E+00 2.38885646545742E+00 2.38885646545742E+00
|
|
Reduced coordinates (xred)
|
|
-1.04511350045749E-02 -1.04511350045749E-02 -1.04511350045749E-02
|
|
2.30451135004575E-01 2.30451135004575E-01 2.30451135004575E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74266E-02 2.74266E-02 (free atoms)
|
|
-2.74266331387876E-02 -2.74266331387876E-02 -2.74266331387876E-02
|
|
2.74266331387876E-02 2.74266331387876E-02 2.74266331387876E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.84304479116672E-01 2.84304479116672E-01 2.84304479116672E-01
|
|
-2.84304479116672E-01 -2.84304479116672E-01 -2.84304479116672E-01
|
|
Total energy (etotal) [Ha]= -7.30111907454838E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.25342E-02
|
|
Relative =-5.84273E-03
|
|
|
|
--- Iteration: (3/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3049046157233 -7.305E+00 2.910E-09 1.310E-02 2.838E-02 9.533E-04
|
|
ETOT 2 -7.3049057831012 -1.167E-06 6.485E-13 2.502E-04 4.337E-05 9.099E-04
|
|
ETOT 3 -7.3049058256709 -4.257E-08 1.044E-10 1.011E-05 1.160E-06 9.088E-04
|
|
ETOT 4 -7.3049058280205 -2.350E-09 2.721E-12 1.754E-07 1.579E-06 9.103E-04
|
|
ETOT 5 -7.3049058280525 -3.203E-11 1.486E-14 9.410E-10 3.367E-07 9.107E-04
|
|
ETOT 6 -7.3049058280527 -1.821E-13 8.133E-16 5.118E-12 7.279E-09 9.107E-04
|
|
|
|
At SCF step 6, forces are converged :
|
|
for the second time, max diff in force= 7.279E-09 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11809344E-03 sigma(3 2)= 1.98324941E-06
|
|
sigma(2 2)= -1.11809344E-03 sigma(3 1)= 1.98324941E-06
|
|
sigma(3 3)= -1.11809344E-03 sigma(2 1)= 1.98324941E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.821E-13, res2: 5.118E-12, residm: 8.133E-16, diffor: 7.279E-09, }
|
|
etotal : -7.30490583E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.29459133E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11809344E-03, 1.98324941E-06, 1.98324941E-06, ]
|
|
- [ 1.98324941E-06, -1.11809344E-03, 1.98324941E-06, ]
|
|
- [ 1.98324941E-06, 1.98324941E-06, -1.11809344E-03, ]
|
|
pressure_GPa: 3.2895E+01
|
|
xred :
|
|
- [ -1.5162E-02, -1.5162E-02, -1.5162E-02, Si]
|
|
- [ 2.3516E-01, 2.3516E-01, 2.3516E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.10678431E-04, 9.10678431E-04, 9.10678431E-04, ]
|
|
- [ -9.10678431E-04, -9.10678431E-04, -9.10678431E-04, ]
|
|
force_length_stats: {min: 1.57734131E-03, max: 1.57734131E-03, mean: 1.57734131E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87490430
|
|
2 2.00000 1.86254204
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.57170788879247E-01 -1.57170788879247E-01 -1.57170788879247E-01
|
|
2.43769078887925E+00 2.43769078887925E+00 2.43769078887925E+00
|
|
Reduced coordinates (xred)
|
|
-1.51621444027828E-02 -1.51621444027828E-02 -1.51621444027829E-02
|
|
2.35162144402783E-01 2.35162144402783E-01 2.35162144402783E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.10678E-04 9.10678E-04 (free atoms)
|
|
9.10678430568097E-04 9.10678430568097E-04 9.10678430568097E-04
|
|
-9.10678430568097E-04 -9.10678430568097E-04 -9.10678430568097E-04
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-9.44009261126889E-03 -9.44009261126889E-03 -9.44009261126889E-03
|
|
9.44009261126889E-03 9.44009261126889E-03 9.44009261126889E-03
|
|
Total energy (etotal) [Ha]= -7.30490582805271E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.78675E-03
|
|
Relative =-5.18519E-04
|
|
|
|
--- Iteration: (4/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.3049104216012 -7.305E+00 4.323E-12 1.368E-06 9.120E-04 1.366E-06
|
|
ETOT 2 -7.3049104217182 -1.170E-10 1.669E-16 2.499E-08 1.828E-07 1.548E-06
|
|
ETOT 3 -7.3049104217221 -3.894E-12 7.524E-16 1.010E-09 6.025E-08 1.609E-06
|
|
|
|
At SCF step 3, forces are converged :
|
|
for the second time, max diff in force= 6.025E-08 < toldff= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11808120E-03 sigma(3 2)= -3.29214541E-09
|
|
sigma(2 2)= -1.11808120E-03 sigma(3 1)= -3.29214541E-09
|
|
sigma(3 3)= -1.11808120E-03 sigma(2 1)= -3.29214541E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -3.894E-12, res2: 1.010E-09, residm: 7.524E-16, diffor: 6.025E-08, }
|
|
etotal : -7.30491042E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.29319495E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.11808120E-03, -3.29214541E-09, -3.29214541E-09, ]
|
|
- [ -3.29214541E-09, -1.11808120E-03, -3.29214541E-09, ]
|
|
- [ -3.29214541E-09, -3.29214541E-09, -1.11808120E-03, ]
|
|
pressure_GPa: 3.2895E+01
|
|
xred :
|
|
- [ -1.5000E-02, -1.5000E-02, -1.5000E-02, Si]
|
|
- [ 2.3500E-01, 2.3500E-01, 2.3500E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.60863247E-06, -1.60863247E-06, -1.60863247E-06, ]
|
|
- [ 1.60863247E-06, 1.60863247E-06, 1.60863247E-06, ]
|
|
force_length_stats: {min: 2.78623317E-06, max: 2.78623317E-06, mean: 2.78623317E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.86781699
|
|
2 2.00000 1.87605696
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.55487675770081E-01 -1.55487675770081E-01 -1.55487675770081E-01
|
|
2.43600767577008E+00 2.43600767577008E+00 2.43600767577008E+00
|
|
Reduced coordinates (xred)
|
|
-1.49997757833379E-02 -1.49997757833379E-02 -1.49997757833379E-02
|
|
2.34999775783338E-01 2.34999775783338E-01 2.34999775783338E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60863E-06 1.60863E-06 (free atoms)
|
|
-1.60863247299364E-06 -1.60863247299364E-06 -1.60863247299364E-06
|
|
1.60863247299364E-06 1.60863247299364E-06 1.60863247299364E-06
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.66750842150521E-05 1.66750842150521E-05 1.66750842150521E-05
|
|
-1.66750842150521E-05 -1.66750842150521E-05 -1.66750842150521E-05
|
|
Total energy (etotal) [Ha]= -7.30491042172207E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.59367E-06
|
|
Relative =-6.28847E-07
|
|
|
|
At Broyd/MD step 4, gradients are converged :
|
|
max grad (force/stress) = 1.6086E-06 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 90.914E-18; max= 75.240E-17
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.014999775783 -0.014999775783 -0.014999775783
|
|
0.234999775783 0.234999775783 0.234999775783
|
|
rms dE/dt= 1.6675E-05; max dE/dt= 1.6675E-05; dE/dt below (all hartree)
|
|
1 0.000016675084 0.000016675084 0.000016675084
|
|
2 -0.000016675084 -0.000016675084 -0.000016675084
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.08228053423416 -0.08228053423416 -0.08228053423416
|
|
2 1.28907974196783 1.28907974196782 1.28907974196783
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000160863247 -0.00000160863247 -0.00000160863247
|
|
2 0.00000160863247 0.00000160863247 0.00000160863247
|
|
frms,max,avg= 1.6086325E-06 1.6086325E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00008271920068 -0.00008271920068 -0.00008271920068
|
|
2 0.00008271920068 0.00008271920068 0.00008271920068
|
|
frms,max,avg= 8.2719201E-05 8.2719201E-05 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.32932 Average Vxc (hartree)= -0.32063
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18238 0.25996 0.25997 0.25997 0.33812 0.33812 0.33812 0.36221
|
|
0.50430 0.52880 0.52880 0.63394
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Fermi (or HOMO) energy (eV) = 8.96124 Average Vxc (eV)= -8.72471
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-4.96279 7.07397 7.07401 7.07401 9.20082 9.20082 9.20084 9.85630
|
|
13.72279 14.38942 14.38942 17.25034
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, itime: 4, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.03530259064031E+00
|
|
hartree : 8.42601639612458E-01
|
|
xc : -2.50138411292200E+00
|
|
Ewald energy : -8.31456383428406E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.86840001932598E+00
|
|
non_local_psp : 1.60612640345116E+00
|
|
internal : -7.30491042172207E+00
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -7.30491042172207E+00
|
|
total_energy_eV : -1.98776721548394E+02
|
|
band_energy : 1.19502935208683E+00
|
|
...
|
|
|
|
rms coord change= 1.5000E-02 atom, delta coord (reduced):
|
|
1 -0.014999775783 -0.014999775783 -0.014999775783
|
|
2 0.014999775783 0.014999775783 0.014999775783
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.11808120E-03 sigma(3 2)= -3.29214541E-09
|
|
sigma(2 2)= -1.11808120E-03 sigma(3 1)= -3.29214541E-09
|
|
sigma(3 3)= -1.11808120E-03 sigma(2 1)= -3.29214541E-09
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.2895E+01 GPa]
|
|
- sigma(1 1)= -3.28950789E+01 sigma(3 2)= -9.68582458E-05
|
|
- sigma(2 2)= -3.28950789E+01 sigma(3 1)= -9.68582458E-05
|
|
- sigma(3 3)= -3.28950789E+01 sigma(2 1)= -9.68582458E-05
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 107, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 105.500 105.493
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
|
|
================================================================================
|
|
|
|
--- Iteration: (1/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.8941506372804 -7.894E+00 3.464E-03 1.260E+01 5.628E-02 5.628E-02
|
|
ETOT 2 -7.8992890508105 -5.138E-03 1.585E-05 4.222E-01 2.891E-03 5.917E-02
|
|
ETOT 3 -7.8994158543919 -1.268E-04 1.993E-05 1.116E-02 7.477E-04 5.842E-02
|
|
ETOT 4 -7.8994189633235 -3.109E-06 4.003E-06 1.785E-04 1.067E-04 5.853E-02
|
|
ETOT 5 -7.8994190140632 -5.074E-08 5.183E-06 2.629E-07 1.520E-05 5.852E-02
|
|
ETOT 6 -7.8994190142808 -2.176E-10 1.068E-06 3.023E-09 1.027E-06 5.852E-02
|
|
ETOT 7 -7.8994190142823 -1.483E-12 8.325E-07 6.009E-11 1.658E-07 5.852E-02
|
|
ETOT 8 -7.8994190142823 -3.109E-14 1.361E-07 1.067E-12 4.819E-09 5.852E-02
|
|
ETOT 9 -7.8994190142823 -1.332E-14 6.902E-08 4.300E-15 4.726E-10 5.852E-02
|
|
|
|
At SCF step 9, forces are converged :
|
|
for the second time, max diff in force= 4.726E-10 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256313E-05 sigma(3 2)= -2.51514459E-04
|
|
sigma(2 2)= 2.33256313E-05 sigma(3 1)= -2.51514459E-04
|
|
sigma(3 3)= 2.33256313E-05 sigma(2 1)= -2.51514459E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.332E-14, res2: 4.300E-15, residm: 6.902E-08, diffor: 4.726E-10, }
|
|
etotal : -7.89941901E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.24581390E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.33256313E-05, -2.51514459E-04, -2.51514459E-04, ]
|
|
- [ -2.51514459E-04, 2.33256313E-05, -2.51514459E-04, ]
|
|
- [ -2.51514459E-04, -2.51514459E-04, 2.33256313E-05, ]
|
|
pressure_GPa: -6.8626E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.85164778E-02, -5.85164778E-02, -5.85164778E-02, ]
|
|
- [ 5.85164778E-02, 5.85164778E-02, 5.85164778E-02, ]
|
|
force_length_stats: {min: 1.01353513E-01, max: 1.01353513E-01, mean: 1.01353513E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72924634
|
|
2 2.00000 1.79283254
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.28052000000000E+00 2.28052000000000E+00 2.28052000000000E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.85165E-02 5.85165E-02 (free atoms)
|
|
-5.85164777852215E-02 -5.85164777852215E-02 -5.85164777852215E-02
|
|
5.85164777852215E-02 5.85164777852215E-02 5.85164777852215E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.06581808721606E-01 6.06581808721606E-01 6.06581808721606E-01
|
|
-6.06581808721606E-01 -6.06581808721606E-01 -6.06581808721606E-01
|
|
Total energy (etotal) [Ha]= -7.89941901428234E+00
|
|
|
|
--- Iteration: (2/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9149023351028 -7.915E+00 9.512E-06 3.253E-01 2.711E-02 3.140E-02
|
|
ETOT 2 -7.9150505947073 -1.483E-04 2.868E-07 1.518E-03 1.244E-05 3.142E-02
|
|
ETOT 3 -7.9150512333374 -6.386E-07 6.166E-08 7.641E-05 2.125E-04 3.163E-02
|
|
ETOT 4 -7.9150512561877 -2.285E-08 4.066E-08 1.886E-06 1.315E-05 3.164E-02
|
|
ETOT 5 -7.9150512566399 -4.522E-10 7.646E-09 1.258E-08 6.839E-07 3.164E-02
|
|
ETOT 6 -7.9150512566432 -3.284E-12 1.867E-08 9.949E-11 2.356E-07 3.164E-02
|
|
ETOT 7 -7.9150512566433 -6.573E-14 3.174E-09 9.281E-13 2.714E-08 3.164E-02
|
|
ETOT 8 -7.9150512566433 2.309E-14 2.441E-09 1.263E-14 3.611E-10 3.164E-02
|
|
|
|
At SCF step 8, forces are converged :
|
|
for the second time, max diff in force= 3.611E-10 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.06520547E-04 sigma(3 2)= -1.29686613E-04
|
|
sigma(2 2)= 1.06520547E-04 sigma(3 1)= -1.29686613E-04
|
|
sigma(3 3)= 1.06520547E-04 sigma(2 1)= -1.29686613E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: 2.309E-14, res2: 1.263E-14, residm: 2.441E-09, diffor: 3.611E-10, }
|
|
etotal : -7.91505126E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.15021596E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.06520547E-04, -1.29686613E-04, -1.29686613E-04, ]
|
|
- [ -1.29686613E-04, 1.06520547E-04, -1.29686613E-04, ]
|
|
- [ -1.29686613E-04, -1.29686613E-04, 1.06520547E-04, ]
|
|
pressure_GPa: -3.1339E+00
|
|
xred :
|
|
- [ -5.6450E-03, -5.6450E-03, -5.6450E-03, Si]
|
|
- [ 2.2565E-01, 2.2565E-01, 2.2565E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.16411391E-02, -3.16411391E-02, -3.16411391E-02, ]
|
|
- [ 3.16411391E-02, 3.16411391E-02, 3.16411391E-02, ]
|
|
force_length_stats: {min: 5.48040605E-02, max: 5.48040605E-02, mean: 5.48040605E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509933
|
|
2 2.00000 1.78872256
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-5.85164777852215E-02 -5.85164777852215E-02 -5.85164777852215E-02
|
|
2.33903647778522E+00 2.33903647778522E+00 2.33903647778522E+00
|
|
Reduced coordinates (xred)
|
|
-5.64503933872482E-03 -5.64503933872482E-03 -5.64503933872482E-03
|
|
2.25645039338725E-01 2.25645039338725E-01 2.25645039338725E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.16411E-02 3.16411E-02 (free atoms)
|
|
-3.16411390742635E-02 -3.16411390742635E-02 -3.16411390742635E-02
|
|
3.16411390742635E-02 3.16411390742635E-02 3.16411390742635E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.27992047643815E-01 3.27992047643815E-01 3.27992047643815E-01
|
|
-3.27992047643815E-01 -3.27992047643815E-01 -3.27992047643815E-01
|
|
Total energy (etotal) [Ha]= -7.91505125664326E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.56322E-02
|
|
Relative =-1.97695E-03
|
|
|
|
--- Iteration: (3/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9235088665653 -7.924E+00 1.711E-04 1.366E-01 3.256E-02 9.207E-04
|
|
ETOT 2 -7.9235523195646 -4.345E-05 5.664E-05 1.819E-03 4.626E-04 4.581E-04
|
|
ETOT 3 -7.9235528063748 -4.868E-07 1.205E-05 8.642E-05 1.724E-05 4.754E-04
|
|
ETOT 4 -7.9235528301391 -2.376E-08 9.094E-04 1.470E-06 5.349E-08 4.753E-04
|
|
ETOT 5 -7.9235528304704 -3.313E-10 4.607E-06 1.428E-08 5.795E-07 4.759E-04
|
|
ETOT 6 -7.9235528304741 -3.671E-12 1.435E-06 5.181E-11 1.569E-08 4.759E-04
|
|
ETOT 7 -7.9235528304742 -4.086E-14 6.650E-07 1.457E-12 7.899E-09 4.759E-04
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 7.899E-09 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48825308E-04 sigma(3 2)= 1.84051242E-06
|
|
sigma(2 2)= 1.48825308E-04 sigma(3 1)= 1.84051242E-06
|
|
sigma(3 3)= 1.48825308E-04 sigma(2 1)= 1.84051242E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -4.086E-14, res2: 1.457E-12, residm: 6.650E-07, diffor: 7.899E-09, }
|
|
etotal : -7.92355283E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.98701664E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48825308E-04, 1.84051242E-06, 1.84051242E-06, ]
|
|
- [ 1.84051242E-06, 1.48825308E-04, 1.84051242E-06, ]
|
|
- [ 1.84051242E-06, 1.84051242E-06, 1.48825308E-04, ]
|
|
pressure_GPa: -4.3786E+00
|
|
xred :
|
|
- [ -1.5181E-02, -1.5181E-02, -1.5181E-02, Si]
|
|
- [ 2.3518E-01, 2.3518E-01, 2.3518E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.75918529E-04, 4.75918529E-04, 4.75918529E-04, ]
|
|
- [ -4.75918529E-04, -4.75918529E-04, -4.75918529E-04, ]
|
|
force_length_stats: {min: 8.24315073E-04, max: 8.24315073E-04, mean: 8.24315073E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.78217599
|
|
2 2.00000 1.77042942
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.57369533915644E-01 -1.57369533915644E-01 -1.57369533915644E-01
|
|
2.43788953391564E+00 2.43788953391564E+00 2.43788953391564E+00
|
|
Reduced coordinates (xred)
|
|
-1.51813171826784E-02 -1.51813171826784E-02 -1.51813171826784E-02
|
|
2.35181317182678E-01 2.35181317182678E-01 2.35181317182678E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.75919E-04 4.75919E-04 (free atoms)
|
|
4.75918529286083E-04 4.75918529286082E-04 4.75918529286082E-04
|
|
-4.75918529286083E-04 -4.75918529286082E-04 -4.75918529286082E-04
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.93337147457953E-03 -4.93337147457953E-03 -4.93337147457953E-03
|
|
4.93337147457953E-03 4.93337147457953E-03 4.93337147457953E-03
|
|
Total energy (etotal) [Ha]= -7.92355283047416E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-8.50157E-03
|
|
Relative =-1.07353E-03
|
|
|
|
--- Iteration: (4/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9235555153524 -7.924E+00 5.080E-08 1.031E-05 4.785E-04 2.609E-06
|
|
ETOT 2 -7.9235555181793 -2.827E-09 1.252E-08 1.743E-07 3.009E-06 4.007E-07
|
|
ETOT 3 -7.9235555182222 -4.285E-11 7.156E-09 7.010E-09 2.355E-07 1.652E-07
|
|
ETOT 4 -7.9235555182241 -1.950E-12 3.592E-09 1.232E-10 2.834E-09 1.623E-07
|
|
ETOT 5 -7.9235555182241 7.994E-15 1.933E-09 1.249E-12 3.991E-09 1.583E-07
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.991E-09 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48837604E-04 sigma(3 2)= 7.38051579E-10
|
|
sigma(2 2)= 1.48837604E-04 sigma(3 1)= 7.38051580E-10
|
|
sigma(3 3)= 1.48837604E-04 sigma(2 1)= 7.38051579E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: 7.994E-15, res2: 1.249E-12, residm: 1.933E-09, diffor: 3.991E-09, }
|
|
etotal : -7.92355552E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.98262008E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48837604E-04, 7.38051579E-10, 7.38051580E-10, ]
|
|
- [ 7.38051579E-10, 1.48837604E-04, 7.38051579E-10, ]
|
|
- [ 7.38051580E-10, 7.38051579E-10, 1.48837604E-04, ]
|
|
pressure_GPa: -4.3790E+00
|
|
xred :
|
|
- [ -1.5000E-02, -1.5000E-02, -1.5000E-02, Si]
|
|
- [ 2.3500E-01, 2.3500E-01, 2.3500E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.58343477E-07, 1.58343477E-07, 1.58343477E-07, ]
|
|
- [ -1.58343477E-07, -1.58343477E-07, -1.58343477E-07, ]
|
|
force_length_stats: {min: 2.74258947E-07, max: 2.74258947E-07, mean: 2.74258947E-07, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77590158
|
|
2 2.00000 1.78003284
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.55490864728152E-01 -1.55490864728152E-01 -1.55490864728152E-01
|
|
2.43601086472815E+00 2.43601086472815E+00 2.43601086472815E+00
|
|
Reduced coordinates (xred)
|
|
-1.50000834196558E-02 -1.50000834196558E-02 -1.50000834196558E-02
|
|
2.35000083419656E-01 2.35000083419656E-01 2.35000083419656E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58343E-07 1.58343E-07 (free atoms)
|
|
1.58343477090682E-07 1.58343477090682E-07 1.58343477090682E-07
|
|
-1.58343477090682E-07 -1.58343477090682E-07 -1.58343477090682E-07
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.64138848352201E-06 -1.64138848352201E-06 -1.64138848352201E-06
|
|
1.64138848352201E-06 1.64138848352201E-06 1.64138848352201E-06
|
|
Total energy (etotal) [Ha]= -7.92355551822410E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.68775E-06
|
|
Relative =-3.39210E-07
|
|
|
|
At Broyd/MD step 4, gradients are converged :
|
|
max grad (force/stress) = 1.5834E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.224E-12; max= 19.326E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.015000083420 -0.015000083420 -0.015000083420
|
|
0.235000083420 0.235000083420 0.235000083420
|
|
rms dE/dt= 1.6414E-06; max dE/dt= 1.6414E-06; dE/dt below (all hartree)
|
|
1 -0.000001641388 -0.000001641388 -0.000001641388
|
|
2 0.000001641388 0.000001641388 0.000001641388
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.08228222175809 -0.08228222175809 -0.08228222175809
|
|
2 1.28908142949176 1.28908142949176 1.28908142949176
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000015834348 0.00000015834348 0.00000015834348
|
|
2 -0.00000015834348 -0.00000015834348 -0.00000015834348
|
|
frms,max,avg= 1.5834348E-07 1.5834348E-07 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000814234829 0.00000814234829 0.00000814234829
|
|
2 -0.00000814234829 -0.00000814234829 -0.00000814234829
|
|
frms,max,avg= 8.1423483E-06 8.1423483E-06 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.19826 Average Vxc (hartree)= -0.33172
|
|
Eigenvalues (hartree) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11004 -0.00707 0.09783 0.14630 0.27917 0.38557 0.42817 0.44014
|
|
0.58929 0.60966 0.66782 0.67596
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 5.39498 Average Vxc (eV)= -9.02661
|
|
Eigenvalues ( eV ) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.99444 -0.19248 2.66198 3.98093 7.59651 10.49188 11.65101 11.97680
|
|
16.03531 16.58976 18.17230 18.39371
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, itime: 4, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.04405880678089E+00
|
|
hartree : 5.69182400540783E-01
|
|
xc : -2.38288567128887E+00
|
|
Ewald energy : -8.31456383429078E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.49534829507900E+00
|
|
non_local_psp : 1.76059416400684E+00
|
|
total_energy : -7.92355551822410E+00
|
|
total_energy_eV : -2.15610910742417E+02
|
|
band_energy : 3.40453014982664E-01
|
|
...
|
|
|
|
rms coord change= 1.5000E-02 atom, delta coord (reduced):
|
|
1 -0.015000083420 -0.015000083420 -0.015000083420
|
|
2 0.015000083420 0.015000083420 0.015000083420
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48837604E-04 sigma(3 2)= 7.38051579E-10
|
|
sigma(2 2)= 1.48837604E-04 sigma(3 1)= 7.38051580E-10
|
|
sigma(3 3)= 1.48837604E-04 sigma(2 1)= 7.38051579E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.3790E+00 GPa]
|
|
- sigma(1 1)= 4.37895275E+00 sigma(3 2)= 2.17142235E-05
|
|
- sigma(2 2)= 4.37895275E+00 sigma(3 1)= 2.17142235E-05
|
|
- sigma(3 3)= 4.37895275E+00 sigma(2 1)= 2.17142235E-05
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 107, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1830000 5.1830000 G(1)= -0.0964692 0.0964692 0.0964692
|
|
R(2)= 5.1830000 0.0000000 5.1830000 G(2)= 0.0964692 -0.0964692 0.0964692
|
|
R(3)= 5.1830000 5.1830000 0.0000000 G(3)= 0.0964692 0.0964692 -0.0964692
|
|
Unit cell volume ucvol= 2.7846693E+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= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.30012
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 13.226344 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 105.500 105.493
|
|
|
|
================================================================================
|
|
|
|
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
|
|
================================================================================
|
|
|
|
--- Iteration: (1/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, itime: 1, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.8941506372804 -7.894E+00 3.464E-03 1.260E+01 5.628E-02 5.628E-02
|
|
ETOT 2 -7.8992890508105 -5.138E-03 1.585E-05 4.222E-01 2.891E-03 5.917E-02
|
|
ETOT 3 -7.8994158543919 -1.268E-04 1.993E-05 1.116E-02 7.477E-04 5.842E-02
|
|
ETOT 4 -7.8994189633235 -3.109E-06 4.003E-06 1.785E-04 1.067E-04 5.853E-02
|
|
ETOT 5 -7.8994190140632 -5.074E-08 5.183E-06 2.629E-07 1.520E-05 5.852E-02
|
|
ETOT 6 -7.8994190142808 -2.176E-10 1.068E-06 3.023E-09 1.027E-06 5.852E-02
|
|
ETOT 7 -7.8994190142823 -1.483E-12 8.325E-07 6.009E-11 1.658E-07 5.852E-02
|
|
ETOT 8 -7.8994190142823 -3.109E-14 1.361E-07 1.067E-12 4.819E-09 5.852E-02
|
|
ETOT 9 -7.8994190142823 -1.332E-14 6.902E-08 4.300E-15 4.726E-10 5.852E-02
|
|
|
|
At SCF step 9, forces are converged :
|
|
for the second time, max diff in force= 4.726E-10 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.33256313E-05 sigma(3 2)= -2.51514459E-04
|
|
sigma(2 2)= 2.33256313E-05 sigma(3 1)= -2.51514459E-04
|
|
sigma(3 3)= 2.33256313E-05 sigma(2 1)= -2.51514459E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, itime: 1, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -1.332E-14, res2: 4.300E-15, residm: 6.902E-08, diffor: 4.726E-10, }
|
|
etotal : -7.89941901E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.36351668E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.33256313E-05, -2.51514459E-04, -2.51514459E-04, ]
|
|
- [ -2.51514459E-04, 2.33256313E-05, -2.51514459E-04, ]
|
|
- [ -2.51514459E-04, -2.51514459E-04, 2.33256313E-05, ]
|
|
pressure_GPa: -6.8626E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.85164778E-02, -5.85164778E-02, -5.85164778E-02, ]
|
|
- [ 5.85164778E-02, 5.85164778E-02, 5.85164778E-02, ]
|
|
force_length_stats: {min: 1.01353513E-01, max: 1.01353513E-01, mean: 1.01353513E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72924634
|
|
2 2.00000 1.79283254
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.28052000000000E+00 2.28052000000000E+00 2.28052000000000E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.85165E-02 5.85165E-02 (free atoms)
|
|
-5.85164777852215E-02 -5.85164777852215E-02 -5.85164777852215E-02
|
|
5.85164777852215E-02 5.85164777852215E-02 5.85164777852215E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.06581808721606E-01 6.06581808721606E-01 6.06581808721606E-01
|
|
-6.06581808721606E-01 -6.06581808721606E-01 -6.06581808721606E-01
|
|
Total energy (etotal) [Ha]= -7.89941901428234E+00
|
|
|
|
--- Iteration: (2/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9149023351028 -7.915E+00 9.512E-06 3.253E-01 2.711E-02 3.140E-02
|
|
ETOT 2 -7.9150505947073 -1.483E-04 2.868E-07 1.518E-03 1.244E-05 3.142E-02
|
|
ETOT 3 -7.9150512333374 -6.386E-07 6.166E-08 7.641E-05 2.125E-04 3.163E-02
|
|
ETOT 4 -7.9150512561877 -2.285E-08 4.066E-08 1.886E-06 1.315E-05 3.164E-02
|
|
ETOT 5 -7.9150512566399 -4.522E-10 7.646E-09 1.258E-08 6.839E-07 3.164E-02
|
|
ETOT 6 -7.9150512566432 -3.284E-12 1.867E-08 9.949E-11 2.356E-07 3.164E-02
|
|
ETOT 7 -7.9150512566433 -6.573E-14 3.174E-09 9.281E-13 2.714E-08 3.164E-02
|
|
ETOT 8 -7.9150512566433 2.309E-14 2.441E-09 1.263E-14 3.611E-10 3.164E-02
|
|
|
|
At SCF step 8, forces are converged :
|
|
for the second time, max diff in force= 3.611E-10 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.06520547E-04 sigma(3 2)= -1.29686613E-04
|
|
sigma(2 2)= 1.06520547E-04 sigma(3 1)= -1.29686613E-04
|
|
sigma(3 3)= 1.06520547E-04 sigma(2 1)= -1.29686613E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: 2.309E-14, res2: 1.263E-14, residm: 2.441E-09, diffor: 3.611E-10, }
|
|
etotal : -7.91505126E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.50376786E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.06520547E-04, -1.29686613E-04, -1.29686613E-04, ]
|
|
- [ -1.29686613E-04, 1.06520547E-04, -1.29686613E-04, ]
|
|
- [ -1.29686613E-04, -1.29686613E-04, 1.06520547E-04, ]
|
|
pressure_GPa: -3.1339E+00
|
|
xred :
|
|
- [ -5.6450E-03, -5.6450E-03, -5.6450E-03, Si]
|
|
- [ 2.2565E-01, 2.2565E-01, 2.2565E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.16411391E-02, -3.16411391E-02, -3.16411391E-02, ]
|
|
- [ 3.16411391E-02, 3.16411391E-02, 3.16411391E-02, ]
|
|
force_length_stats: {min: 5.48040605E-02, max: 5.48040605E-02, mean: 5.48040605E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509933
|
|
2 2.00000 1.78872256
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-5.85164777852215E-02 -5.85164777852215E-02 -5.85164777852215E-02
|
|
2.33903647778522E+00 2.33903647778522E+00 2.33903647778522E+00
|
|
Reduced coordinates (xred)
|
|
-5.64503933872482E-03 -5.64503933872482E-03 -5.64503933872482E-03
|
|
2.25645039338725E-01 2.25645039338725E-01 2.25645039338725E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.16411E-02 3.16411E-02 (free atoms)
|
|
-3.16411390742635E-02 -3.16411390742635E-02 -3.16411390742635E-02
|
|
3.16411390742635E-02 3.16411390742635E-02 3.16411390742635E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.27992047643815E-01 3.27992047643815E-01 3.27992047643815E-01
|
|
-3.27992047643815E-01 -3.27992047643815E-01 -3.27992047643815E-01
|
|
Total energy (etotal) [Ha]= -7.91505125664326E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.56322E-02
|
|
Relative =-1.97695E-03
|
|
|
|
--- Iteration: (3/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9235088665653 -7.924E+00 1.711E-04 1.366E-01 3.256E-02 9.207E-04
|
|
ETOT 2 -7.9235523195646 -4.345E-05 5.664E-05 1.819E-03 4.626E-04 4.581E-04
|
|
ETOT 3 -7.9235528063748 -4.868E-07 1.205E-05 8.642E-05 1.724E-05 4.754E-04
|
|
ETOT 4 -7.9235528301391 -2.376E-08 9.094E-04 1.470E-06 5.349E-08 4.753E-04
|
|
ETOT 5 -7.9235528304704 -3.313E-10 4.607E-06 1.428E-08 5.795E-07 4.759E-04
|
|
ETOT 6 -7.9235528304741 -3.671E-12 1.435E-06 5.181E-11 1.569E-08 4.759E-04
|
|
ETOT 7 -7.9235528304742 -4.086E-14 6.650E-07 1.457E-12 7.899E-09 4.759E-04
|
|
|
|
At SCF step 7, forces are converged :
|
|
for the second time, max diff in force= 7.899E-09 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48825308E-04 sigma(3 2)= 1.84051242E-06
|
|
sigma(2 2)= 1.48825308E-04 sigma(3 1)= 1.84051242E-06
|
|
sigma(3 3)= 1.48825308E-04 sigma(2 1)= 1.84051242E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: -4.086E-14, res2: 1.457E-12, residm: 6.650E-07, diffor: 7.899E-09, }
|
|
etotal : -7.92355283E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.48812251E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48825308E-04, 1.84051242E-06, 1.84051242E-06, ]
|
|
- [ 1.84051242E-06, 1.48825308E-04, 1.84051242E-06, ]
|
|
- [ 1.84051242E-06, 1.84051242E-06, 1.48825308E-04, ]
|
|
pressure_GPa: -4.3786E+00
|
|
xred :
|
|
- [ -1.5181E-02, -1.5181E-02, -1.5181E-02, Si]
|
|
- [ 2.3518E-01, 2.3518E-01, 2.3518E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.75918529E-04, 4.75918529E-04, 4.75918529E-04, ]
|
|
- [ -4.75918529E-04, -4.75918529E-04, -4.75918529E-04, ]
|
|
force_length_stats: {min: 8.24315073E-04, max: 8.24315073E-04, mean: 8.24315073E-04, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.78217599
|
|
2 2.00000 1.77042942
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.57369533915644E-01 -1.57369533915644E-01 -1.57369533915644E-01
|
|
2.43788953391564E+00 2.43788953391564E+00 2.43788953391564E+00
|
|
Reduced coordinates (xred)
|
|
-1.51813171826784E-02 -1.51813171826784E-02 -1.51813171826784E-02
|
|
2.35181317182678E-01 2.35181317182678E-01 2.35181317182678E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.75919E-04 4.75919E-04 (free atoms)
|
|
4.75918529286083E-04 4.75918529286082E-04 4.75918529286082E-04
|
|
-4.75918529286083E-04 -4.75918529286082E-04 -4.75918529286082E-04
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.93337147457953E-03 -4.93337147457953E-03 -4.93337147457953E-03
|
|
4.93337147457953E-03 4.93337147457953E-03 4.93337147457953E-03
|
|
Total energy (etotal) [Ha]= -7.92355283047416E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-8.50157E-03
|
|
Relative =-1.07353E-03
|
|
|
|
--- Iteration: (4/5) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {toldff: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -7.9235555153524 -7.924E+00 5.080E-08 1.031E-05 4.785E-04 2.609E-06
|
|
ETOT 2 -7.9235555181793 -2.827E-09 1.252E-08 1.743E-07 3.009E-06 4.007E-07
|
|
ETOT 3 -7.9235555182222 -4.285E-11 7.156E-09 7.010E-09 2.355E-07 1.652E-07
|
|
ETOT 4 -7.9235555182241 -1.950E-12 3.592E-09 1.232E-10 2.834E-09 1.623E-07
|
|
ETOT 5 -7.9235555182241 7.994E-15 1.933E-09 1.249E-12 3.991E-09 1.583E-07
|
|
|
|
At SCF step 5, forces are converged :
|
|
for the second time, max diff in force= 3.991E-09 < toldff= 1.000E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48837604E-04 sigma(3 2)= 7.38051579E-10
|
|
sigma(2 2)= 1.48837604E-04 sigma(3 1)= 7.38051580E-10
|
|
sigma(3 3)= 1.48837604E-04 sigma(2 1)= 7.38051579E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1830000, 5.1830000, ]
|
|
- [ 5.1830000, 0.0000000, 5.1830000, ]
|
|
- [ 5.1830000, 5.1830000, 0.0000000, ]
|
|
lattice_lengths: [ 7.32987, 7.32987, 7.32987, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7846693E+02
|
|
convergence: {deltae: 7.994E-15, res2: 1.249E-12, residm: 1.933E-09, diffor: 3.991E-09, }
|
|
etotal : -7.92355552E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.48652253E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48837604E-04, 7.38051579E-10, 7.38051580E-10, ]
|
|
- [ 7.38051579E-10, 1.48837604E-04, 7.38051579E-10, ]
|
|
- [ 7.38051580E-10, 7.38051579E-10, 1.48837604E-04, ]
|
|
pressure_GPa: -4.3790E+00
|
|
xred :
|
|
- [ -1.5000E-02, -1.5000E-02, -1.5000E-02, Si]
|
|
- [ 2.3500E-01, 2.3500E-01, 2.3500E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.58343477E-07, 1.58343477E-07, 1.58343477E-07, ]
|
|
- [ -1.58343477E-07, -1.58343477E-07, -1.58343477E-07, ]
|
|
force_length_stats: {min: 2.74258947E-07, max: 2.74258947E-07, mean: 2.74258947E-07, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77590158
|
|
2 2.00000 1.78003284
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.55490864728152E-01 -1.55490864728152E-01 -1.55490864728152E-01
|
|
2.43601086472815E+00 2.43601086472815E+00 2.43601086472815E+00
|
|
Reduced coordinates (xred)
|
|
-1.50000834196558E-02 -1.50000834196558E-02 -1.50000834196558E-02
|
|
2.35000083419656E-01 2.35000083419656E-01 2.35000083419656E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58343E-07 1.58343E-07 (free atoms)
|
|
1.58343477090682E-07 1.58343477090682E-07 1.58343477090682E-07
|
|
-1.58343477090682E-07 -1.58343477090682E-07 -1.58343477090682E-07
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.64138848352201E-06 -1.64138848352201E-06 -1.64138848352201E-06
|
|
1.64138848352201E-06 1.64138848352201E-06 1.64138848352201E-06
|
|
Total energy (etotal) [Ha]= -7.92355551822410E+00
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.68775E-06
|
|
Relative =-3.39210E-07
|
|
|
|
At Broyd/MD step 4, gradients are converged :
|
|
max grad (force/stress) = 1.5834E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.224E-12; max= 19.326E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.015000083420 -0.015000083420 -0.015000083420
|
|
0.235000083420 0.235000083420 0.235000083420
|
|
rms dE/dt= 1.6414E-06; max dE/dt= 1.6414E-06; dE/dt below (all hartree)
|
|
1 -0.000001641388 -0.000001641388 -0.000001641388
|
|
2 0.000001641388 0.000001641388 0.000001641388
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.08228222175809 -0.08228222175809 -0.08228222175809
|
|
2 1.28908142949176 1.28908142949176 1.28908142949176
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000015834348 0.00000015834348 0.00000015834348
|
|
2 -0.00000015834348 -0.00000015834348 -0.00000015834348
|
|
frms,max,avg= 1.5834348E-07 1.5834348E-07 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000814234829 0.00000814234829 0.00000814234829
|
|
2 -0.00000814234829 -0.00000814234829 -0.00000814234829
|
|
frms,max,avg= 8.1423483E-06 8.1423483E-06 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.366000000000 10.366000000000 10.366000000000 bohr
|
|
= 5.485450944244 5.485450944244 5.485450944244 angstroms
|
|
prteigrs : about to open file t21_MPI4o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.24865 Average Vxc (hartree)= -0.33172
|
|
Eigenvalues (hartree) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.11004 -0.00707 0.09783 0.14630 0.27917 0.38557 0.42817 0.44014
|
|
0.58929 0.60966 0.66782 0.67596
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 6.76617 Average Vxc (eV)= -9.02661
|
|
Eigenvalues ( eV ) for nkpt= 5 k points:
|
|
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.99444 -0.19248 2.66198 3.98093 7.59651 10.49188 11.65101 11.97680
|
|
16.03531 16.58976 18.17230 18.39371
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, itime: 4, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.04405880678089E+00
|
|
hartree : 5.69182400540783E-01
|
|
xc : -2.38288567128887E+00
|
|
Ewald energy : -8.31456383429078E+00
|
|
psp_core : -1.04593088893961E-01
|
|
local_psp : -2.49534829507900E+00
|
|
non_local_psp : 1.76059416400684E+00
|
|
internal : -7.92355551822410E+00
|
|
'-kT*entropy' : -7.55261880796144E-19
|
|
total_energy : -7.92355551822410E+00
|
|
total_energy_eV : -2.15610910742417E+02
|
|
band_energy : 3.40453014982664E-01
|
|
...
|
|
|
|
rms coord change= 1.5000E-02 atom, delta coord (reduced):
|
|
1 -0.015000083420 -0.015000083420 -0.015000083420
|
|
2 0.015000083420 0.015000083420 0.015000083420
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48837604E-04 sigma(3 2)= 7.38051579E-10
|
|
sigma(2 2)= 1.48837604E-04 sigma(3 1)= 7.38051580E-10
|
|
sigma(3 3)= 1.48837604E-04 sigma(2 1)= 7.38051579E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.3790E+00 GPa]
|
|
- sigma(1 1)= 4.37895275E+00 sigma(3 2)= 2.17142235E-05
|
|
- sigma(2 2)= 4.37895275E+00 sigma(3 1)= 2.17142235E-05
|
|
- sigma(3 3)= 4.37895275E+00 sigma(2 1)= 2.17142235E-05
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0366000000E+01 1.0366000000E+01 1.0366000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
chksymtnons 0
|
|
densfor_pred 6
|
|
diemac 1.20000000E+01
|
|
ecut 1.00000000E+01 Hartree
|
|
enunit 2
|
|
etotal1 -7.2585848333E+00
|
|
etotal2 -7.2585848333E+00
|
|
etotal3 -7.8994190143E+00
|
|
etotal4 -7.8994190143E+00
|
|
etotal5 -7.3049104217E+00
|
|
etotal6 -7.3049104217E+00
|
|
etotal7 -7.9235555182E+00
|
|
etotal8 -7.9235555182E+00
|
|
fcart1 -1.0833644221E-01 -1.0833644221E-01 -1.0833644221E-01
|
|
1.0833644221E-01 1.0833644221E-01 1.0833644221E-01
|
|
fcart2 -1.0833644221E-01 -1.0833644221E-01 -1.0833644221E-01
|
|
1.0833644221E-01 1.0833644221E-01 1.0833644221E-01
|
|
fcart3 -5.8516478258E-02 -5.8516478258E-02 -5.8516478258E-02
|
|
5.8516478258E-02 5.8516478258E-02 5.8516478258E-02
|
|
fcart4 -5.8516478258E-02 -5.8516478258E-02 -5.8516478258E-02
|
|
5.8516478258E-02 5.8516478258E-02 5.8516478258E-02
|
|
fcart5 -1.6086324730E-06 -1.6086324730E-06 -1.6086324730E-06
|
|
1.6086324730E-06 1.6086324730E-06 1.6086324730E-06
|
|
fcart6 -1.6086324730E-06 -1.6086324730E-06 -1.6086324730E-06
|
|
1.6086324730E-06 1.6086324730E-06 1.6086324730E-06
|
|
fcart7 1.5834347709E-07 1.5834347709E-07 1.5834347709E-07
|
|
-1.5834347709E-07 -1.5834347709E-07 -1.5834347709E-07
|
|
fcart8 1.5834347709E-07 1.5834347709E-07 1.5834347709E-07
|
|
-1.5834347709E-07 -1.5834347709E-07 -1.5834347709E-07
|
|
- fftalg 401
|
|
ionmov1 0
|
|
ionmov2 0
|
|
ionmov3 0
|
|
ionmov4 0
|
|
ionmov5 3
|
|
ionmov6 3
|
|
ionmov7 3
|
|
ionmov8 3
|
|
istwfk1 1
|
|
istwfk2 1
|
|
istwfk5 1
|
|
istwfk6 1
|
|
ixc 3
|
|
jdtset 1 2 3 4 5 6 7 8
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kptopt1 0
|
|
kptopt2 0
|
|
kptopt3 1
|
|
kptopt4 1
|
|
kptopt5 0
|
|
kptopt6 0
|
|
kptopt7 1
|
|
kptopt8 1
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen1 3.00000000E+01
|
|
kptrlen2 3.00000000E+01
|
|
kptrlen3 2.07320000E+01
|
|
kptrlen4 2.07320000E+01
|
|
kptrlen5 3.00000000E+01
|
|
kptrlen6 3.00000000E+01
|
|
kptrlen7 2.07320000E+01
|
|
kptrlen8 2.07320000E+01
|
|
P mkmem1 1
|
|
P mkmem2 1
|
|
P mkmem3 5
|
|
P mkmem4 5
|
|
P mkmem5 1
|
|
P mkmem6 1
|
|
P mkmem7 5
|
|
P mkmem8 5
|
|
natom 2
|
|
nband1 12
|
|
nband2 12
|
|
nband3 12
|
|
nband4 12
|
|
nband5 12
|
|
nband6 12
|
|
nband7 12
|
|
nband8 12
|
|
ndtset 8
|
|
ngfft 24 24 24
|
|
nkpt1 1
|
|
nkpt2 1
|
|
nkpt3 5
|
|
nkpt4 5
|
|
nkpt5 1
|
|
nkpt6 1
|
|
nkpt7 5
|
|
nkpt8 5
|
|
nblock_lobpcg 6
|
|
- npband 2
|
|
- npfft 2
|
|
nstep 20
|
|
nsym 12
|
|
ntime1 1
|
|
ntime2 1
|
|
ntime3 1
|
|
ntime4 1
|
|
ntime5 5
|
|
ntime6 5
|
|
ntime7 5
|
|
ntime8 5
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt1 0
|
|
occopt2 7
|
|
occopt3 0
|
|
occopt4 7
|
|
occopt5 0
|
|
occopt6 7
|
|
occopt7 0
|
|
occopt8 7
|
|
optforces1 2
|
|
optforces2 2
|
|
optforces3 2
|
|
optforces4 2
|
|
optforces5 1
|
|
optforces6 1
|
|
optforces7 1
|
|
optforces8 1
|
|
ortalg -2
|
|
paral_kgb 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 166
|
|
strten1 -1.2796451764E-03 -1.2796451764E-03 -1.2796451764E-03
|
|
-2.7209150729E-04 -2.7209150729E-04 -2.7209150729E-04
|
|
strten2 -1.2796451764E-03 -1.2796451764E-03 -1.2796451764E-03
|
|
-2.7209150729E-04 -2.7209150729E-04 -2.7209150729E-04
|
|
strten3 2.3325606228E-05 2.3325606228E-05 2.3325606228E-05
|
|
-2.5151443470E-04 -2.5151443470E-04 -2.5151443470E-04
|
|
strten4 2.3325606228E-05 2.3325606228E-05 2.3325606228E-05
|
|
-2.5151443470E-04 -2.5151443470E-04 -2.5151443470E-04
|
|
strten5 -1.1180811961E-03 -1.1180811961E-03 -1.1180811961E-03
|
|
-3.2921454141E-09 -3.2921454141E-09 -3.2921454138E-09
|
|
strten6 -1.1180811961E-03 -1.1180811961E-03 -1.1180811961E-03
|
|
-3.2921454141E-09 -3.2921454141E-09 -3.2921454138E-09
|
|
strten7 1.4883760373E-04 1.4883760373E-04 1.4883760373E-04
|
|
7.3805157949E-10 7.3805157954E-10 7.3805157949E-10
|
|
strten8 1.4883760373E-04 1.4883760373E-04 1.4883760373E-04
|
|
7.3805157949E-10 7.3805157954E-10 7.3805157949E-10
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
timopt -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
toldfe1 1.00000000E-10 Hartree
|
|
toldfe2 1.00000000E-10 Hartree
|
|
toldfe3 1.00000000E-10 Hartree
|
|
toldfe4 1.00000000E-10 Hartree
|
|
toldfe5 0.00000000E+00 Hartree
|
|
toldfe6 0.00000000E+00 Hartree
|
|
toldfe7 0.00000000E+00 Hartree
|
|
toldfe8 0.00000000E+00 Hartree
|
|
toldff1 0.00000000E+00
|
|
toldff2 0.00000000E+00
|
|
toldff3 0.00000000E+00
|
|
toldff4 0.00000000E+00
|
|
toldff5 1.00000000E-06
|
|
toldff6 1.00000000E-06
|
|
toldff7 1.00000000E-07
|
|
toldff8 1.00000000E-07
|
|
tolmxf1 5.00000000E-05
|
|
tolmxf2 5.00000000E-05
|
|
tolmxf3 5.00000000E-05
|
|
tolmxf4 5.00000000E-05
|
|
tolmxf5 1.00000000E-05
|
|
tolmxf6 1.00000000E-05
|
|
tolmxf7 1.00000000E-05
|
|
tolmxf8 1.00000000E-05
|
|
tsmear1 1.00000000E-02 Hartree
|
|
tsmear2 1.00000000E-03 Hartree
|
|
tsmear3 1.00000000E-02 Hartree
|
|
tsmear4 1.00000000E-03 Hartree
|
|
tsmear5 1.00000000E-02 Hartree
|
|
tsmear6 1.00000000E-03 Hartree
|
|
tsmear7 1.00000000E-02 Hartree
|
|
tsmear8 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
wfoptalg 114
|
|
wtk1 1.00000
|
|
wtk2 1.00000
|
|
wtk3 0.37500 0.18750 0.18750 0.18750 0.06250
|
|
wtk4 0.37500 0.18750 0.18750 0.18750 0.06250
|
|
wtk5 1.00000
|
|
wtk6 1.00000
|
|
wtk7 0.37500 0.18750 0.18750 0.18750 0.06250
|
|
wtk8 0.37500 0.18750 0.18750 0.18750 0.06250
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.2067992077E+00 1.2067992077E+00 1.2067992077E+00
|
|
xangst5 -8.2280534234E-02 -8.2280534234E-02 -8.2280534234E-02
|
|
1.2890797420E+00 1.2890797420E+00 1.2890797420E+00
|
|
xangst6 -8.2280534234E-02 -8.2280534234E-02 -8.2280534234E-02
|
|
1.2890797420E+00 1.2890797420E+00 1.2890797420E+00
|
|
xangst7 -8.2282221758E-02 -8.2282221758E-02 -8.2282221758E-02
|
|
1.2890814295E+00 1.2890814295E+00 1.2890814295E+00
|
|
xangst8 -8.2282221758E-02 -8.2282221758E-02 -8.2282221758E-02
|
|
1.2890814295E+00 1.2890814295E+00 1.2890814295E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2805200000E+00 2.2805200000E+00 2.2805200000E+00
|
|
xcart5 -1.5548767577E-01 -1.5548767577E-01 -1.5548767577E-01
|
|
2.4360076758E+00 2.4360076758E+00 2.4360076758E+00
|
|
xcart6 -1.5548767577E-01 -1.5548767577E-01 -1.5548767577E-01
|
|
2.4360076758E+00 2.4360076758E+00 2.4360076758E+00
|
|
xcart7 -1.5549086473E-01 -1.5549086473E-01 -1.5549086473E-01
|
|
2.4360108647E+00 2.4360108647E+00 2.4360108647E+00
|
|
xcart8 -1.5549086473E-01 -1.5549086473E-01 -1.5549086473E-01
|
|
2.4360108647E+00 2.4360108647E+00 2.4360108647E+00
|
|
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
xred5 -1.4999775783E-02 -1.4999775783E-02 -1.4999775783E-02
|
|
2.3499977578E-01 2.3499977578E-01 2.3499977578E-01
|
|
xred6 -1.4999775783E-02 -1.4999775783E-02 -1.4999775783E-02
|
|
2.3499977578E-01 2.3499977578E-01 2.3499977578E-01
|
|
xred7 -1.5000083420E-02 -1.5000083420E-02 -1.5000083420E-02
|
|
2.3500008342E-01 2.3500008342E-01 2.3500008342E-01
|
|
xred8 -1.5000083420E-02 -1.5000083420E-02 -1.5000083420E-02
|
|
2.3500008342E-01 2.3500008342E-01 2.3500008342E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
Test the timer :
|
|
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
|
|
- CPU time = 1.4018E-06 sec, Wall time = 1.4018E-06 sec
|
|
|
|
- Total cpu time (s,m,h): 38.9 0.65 0.011
|
|
- Total wall clock time (s,m,h): 41.6 0.69 0.012
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0
|
|
-
|
|
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 7.7, wall_time = 10.5
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 1.711 4.4 1.712 4.1 16560 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 0.492 1.3 0.492 1.2 1 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.317 0.8 0.319 0.8 16560 -1.00 0.99 0.99
|
|
- ewald 0.205 0.5 0.205 0.5 20 -1.00 1.00 1.00
|
|
- stress 0.157 0.4 0.157 0.4 20 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.150 0.4 0.150 0.4 20 -1.00 1.00 1.00
|
|
- abinit(after driver) 0.133 0.3 0.134 0.3 1 -1.00 1.00 1.00
|
|
- timing timab 0.121 0.3 0.121 0.3 12 -1.00 1.00 1.00
|
|
- pspini 0.114 0.3 0.114 0.3 8 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.095 0.2 0.152 0.4 1 -1.00 0.62 0.62
|
|
- fourdp 0.092 0.2 0.092 0.2 820 -1.00 1.00 1.00
|
|
- vtowfk(contrib) 0.090 0.2 0.090 0.2 432 -1.00 1.00 1.00
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.074 0.2 0.071 0.2 -1 -1.00 1.04 1.04
|
|
- mkrho/= 0.046 0.1 0.046 0.1 136 -1.00 1.00 1.00
|
|
- nonlop(forces) 0.044 0.1 0.045 0.1 3312 -1.00 0.99 0.99
|
|
- forces 0.040 0.1 0.040 0.1 108 -1.00 1.00 1.00
|
|
- xc:pot/=fourdp 0.039 0.1 0.039 0.1 156 -1.00 1.00 1.00
|
|
- abinit(chkinp,chkvars) 0.035 0.1 0.035 0.1 1 -1.00 1.00 1.00
|
|
- symrhg(no FFT) 0.029 0.1 0.029 0.1 136 -1.00 1.00 1.00
|
|
- abinit(init,iofn1,herald) 0.007 0.0 0.019 0.0 1 -1.00 0.38 0.38
|
|
- setsym 0.006 0.0 0.006 0.0 8 -1.00 1.00 1.00
|
|
- scfcv-scprqt 0.004 0.0 0.004 0.0 136 -1.00 0.99 0.99
|
|
- vtowfk(ssdiag) 0.002 0.0 0.002 0.0 -1 -1.00 0.99 0.99
|
|
- prep_bandfft_tabs 0.002 0.0 0.002 0.0 120 -1.00 1.00 1.00
|
|
- mkffnl 0.002 0.0 0.002 0.0 120 -1.00 0.99 0.99
|
|
- vtowfk (1) 0.001 0.0 0.001 0.0 432 -1.00 1.02 1.02
|
|
- newkpt(excl. rwwf ) 0.001 0.0 0.001 0.0 -1 -1.00 1.00 1.00
|
|
- kpgsph 0.001 0.0 0.001 0.0 48 -1.00 1.00 1.00
|
|
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 8 -1.00 1.01 1.01
|
|
- others (131) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 4.011 10.3 4.081 9.8 0.98 0.98
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 38.9, wall_time = 41.6
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 6.825 17.6 6.829 16.4 66240 -1.00 1.00 1.00
|
|
- prep_bandfft_tabs 4.015 10.3 4.016 9.6 480 -1.00 1.00 1.00
|
|
- fourdp 2.372 6.1 2.372 5.7 3280 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 1.964 5.1 1.965 4.7 4 -1.00 1.00 1.00
|
|
- nonlop(apply) 1.231 3.2 1.239 3.0 66240 -1.00 0.99 0.99
|
|
- ewald 0.819 2.1 0.819 2.0 80 -1.00 1.00 1.00
|
|
- stress 0.629 1.6 0.629 1.5 80 -1.00 1.00 1.00
|
|
- ewald2 (+vdw_dftd) 0.603 1.6 0.603 1.4 80 -1.00 1.00 1.00
|
|
- abinit(chkinp,chkvars) 0.501 1.3 0.501 1.2 4 -1.00 1.00 1.00
|
|
- timing timab 0.479 1.2 0.479 1.2 48 -1.00 1.00 1.00
|
|
- pspini 0.456 1.2 0.456 1.1 32 -1.00 1.00 1.00
|
|
- vtowfk(contrib) 0.359 0.9 0.359 0.9 1728 -1.00 1.00 1.00
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.289 0.7 0.277 0.7 -4 -1.00 1.04 1.04
|
|
- mkrho/= 0.184 0.5 0.184 0.4 544 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.179 0.5 0.236 0.6 4 -1.00 0.76 0.76
|
|
- nonlop(forces) 0.178 0.5 0.179 0.4 13248 -1.00 0.99 0.99
|
|
- forces 0.160 0.4 0.160 0.4 432 -1.00 1.00 1.00
|
|
- xc:pot/=fourdp 0.156 0.4 0.156 0.4 624 -1.00 1.00 1.00
|
|
- abinit(after driver) 0.134 0.3 0.134 0.3 4 -1.00 1.00 1.00
|
|
- symrhg(no FFT) 0.116 0.3 0.116 0.3 544 -1.00 1.00 1.00
|
|
- abinit(init,iofn1,herald) 0.064 0.2 0.076 0.2 4 -1.00 0.85 0.85
|
|
- setsym 0.022 0.1 0.022 0.1 32 -1.00 1.00 1.00
|
|
- scfcv-scprqt 0.021 0.1 0.021 0.1 544 -1.00 1.00 1.00
|
|
- vtowfk(ssdiag) 0.010 0.0 0.010 0.0 -4 -1.00 1.00 1.00
|
|
- mkffnl 0.007 0.0 0.007 0.0 480 -1.00 1.00 1.00
|
|
- kpgsph 0.005 0.0 0.005 0.0 192 -1.00 1.00 1.00
|
|
- newkpt(excl. rwwf ) 0.004 0.0 0.004 0.0 -4 -1.00 1.00 1.00
|
|
- vtowfk (1) 0.004 0.0 0.004 0.0 1728 -1.00 1.01 1.01
|
|
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 32 -1.00 1.02 1.02
|
|
- others (131) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
|
|
-<END_TIMER>
|
|
|
|
- subtotal 21.784 56.1 21.859 52.5 1.00 1.00
|
|
|
|
Partitioning of abinit
|
|
- abinit 38.857 100.0 41.619 100.0 4 0.93 0.93
|
|
|
|
- abinit(init,iofn1,herald) 0.064 0.2 0.076 0.2 4 0.85 0.85
|
|
- get_dtsets_pspheads 1.964 5.1 1.965 4.7 4 1.00 1.00
|
|
- abinit(outvars) 0.179 0.5 0.236 0.6 4 0.76 0.76
|
|
- abinit(chkinp,chkvars) 0.501 1.3 0.501 1.2 4 1.00 1.00
|
|
- driver 35.456 91.2 38.147 91.7 4 0.93 0.93
|
|
- abinit(after driver) 0.134 0.3 0.134 0.3 4 1.00 1.00
|
|
- timing timab 0.479 1.2 0.479 1.2 48 1.00 1.00
|
|
- (other) 0.080 0.2 0.080 0.2 -1 1.00 1.00
|
|
|
|
- subtotal 38.857 100.0 41.619 100.0 0.93 0.93
|
|
|
|
Partitioning of driver
|
|
- driver 35.456 91.2 38.147 91.7 4 0.93 0.93
|
|
|
|
- (other) 35.449 91.2 38.141 91.6 -1 0.93 0.93
|
|
|
|
- subtotal 35.456 91.2 38.147 91.7 0.93 0.93
|
|
|
|
Partitioning of gstateimg+gstate
|
|
- gstateimg 35.418 91.1 38.110 91.6 32 0.93 0.93
|
|
|
|
- gstate(1) 0.039 0.1 0.039 0.1 64 1.00 1.00
|
|
- gstate(pspini) 0.456 1.2 0.456 1.1 32 1.00 1.00
|
|
- gstate(init rhor rhog) 0.012 0.0 0.012 0.0 32 1.00 1.00
|
|
- gstate(...scfcv) 30.997 79.8 33.687 80.9 32 0.92 0.92
|
|
- gstate(prtwf) 3.881 10.0 3.882 9.3 32 1.00 1.00
|
|
- gstate(clnup1) 0.026 0.1 0.026 0.1 32 1.00 1.00
|
|
|
|
- subtotal 35.418 91.1 38.109 91.6 0.93 0.93
|
|
|
|
Partitioning of scfcv_core
|
|
- scfcv_core 30.976 79.7 33.665 80.9 80 0.92 0.92
|
|
|
|
- scfcv_core(ini moved atm inside) 2.020 5.2 2.020 4.9 544 1.00 1.00
|
|
- scfcv_core(setvtr) 0.886 2.3 0.886 2.1 544 1.00 1.00
|
|
- scfcv_core(vtorho(f)) 26.105 67.2 26.108 62.7 544 1.00 1.00
|
|
- scfcv_core(etotfor) 0.156 0.4 0.156 0.4 1088 1.00 1.00
|
|
- scfcv-scprqt 0.021 0.1 0.021 0.1 544 1.00 1.00
|
|
- scfcv_core(rhotov) 0.270 0.7 0.270 0.6 544 1.00 1.00
|
|
- scfcv_core(mix pot) 0.190 0.5 0.190 0.5 464 1.00 1.00
|
|
- scfcv_core(afterscfloop) 0.686 1.8 0.686 1.6 80 1.00 1.00
|
|
- scfcv_core(outscfcv) 0.618 1.6 3.305 7.9 80 0.19 0.19
|
|
- (other) 0.009 0.0 0.009 0.0 -1 1.02 1.02
|
|
|
|
- subtotal 30.976 79.7 33.665 80.9 0.92 0.92
|
|
|
|
Partitioning of rhotov
|
|
- rhotov 0.269 0.7 0.269 0.6 544 1.00 1.00
|
|
|
|
- rhotov(rhotoxc) 0.137 0.4 0.137 0.3 544 1.00 1.00
|
|
- rhotov(other) 0.030 0.1 0.030 0.1 544 0.99 0.99
|
|
- (other) 0.097 0.2 0.097 0.2 -1 1.00 1.00
|
|
|
|
- subtotal 0.269 0.7 0.269 0.6 1.00 1.00
|
|
|
|
Partitioning of vtorho
|
|
- vtorho 26.104 67.2 26.106 62.7 544 1.00 1.00
|
|
|
|
- vtorho(bef. kpt loop) 0.009 0.0 0.009 0.0 544 1.00 1.00
|
|
- vtorho(bef. vtowfk) 4.019 10.3 4.020 9.7 1728 1.00 1.00
|
|
- vtowfk 21.513 55.4 21.515 51.7 1728 1.00 1.00
|
|
- vtorho(aft. kpt loop) 0.031 0.1 0.031 0.1 544 1.00 1.00
|
|
- vtorho(newocc) 0.051 0.1 0.051 0.1 272 1.00 1.00
|
|
- vtorho(mkrho 1) 0.307 0.8 0.307 0.7 272 1.00 1.00
|
|
- vtorho(mkrho 2) 0.155 0.4 0.155 0.4 816 1.00 1.00
|
|
- (other) 0.011 0.0 0.010 0.0 -1 1.04 1.04
|
|
|
|
- subtotal 26.104 67.2 26.106 62.7 1.00 1.00
|
|
|
|
Partitioning of vtowfk
|
|
- vtowfk 21.513 55.4 21.515 51.7 1728 1.00 1.00
|
|
|
|
- vtowfk(2) 21.148 54.4 21.150 50.8 -4 1.00 1.00
|
|
- prep_nonlop%vtowfk 0.185 0.5 0.184 0.4 5376 1.00 1.00
|
|
- prep_fourwf%vtow 0.125 0.3 0.124 0.3 5184 1.00 1.00
|
|
- vtowfk(3) 0.050 0.1 0.050 0.1 -4 0.98 0.98
|
|
|
|
- subtotal 21.513 55.4 21.515 51.7 1.00 1.00
|
|
|
|
Partitioning of getghc
|
|
- getghc 8.344 21.5 8.346 20.1 66240 1.00 1.00
|
|
|
|
- fourwf%getghc 6.825 17.6 6.829 16.4 66240 1.00 1.00
|
|
- nonlop%getghc 1.231 3.2 1.239 3.0 66240 0.99 0.99
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.289 0.7 0.277 0.7 -4 1.04 1.04
|
|
|
|
- subtotal 8.344 21.5 8.346 20.1 1.00 1.00
|
|
|
|
Partitioning of fourwf (upwards partitioning)
|
|
- fourwf 7.027 18.1 7.033 16.9 69696 1.00 1.00
|
|
|
|
- fourwf%getghc 6.825 17.6 6.829 16.4 66240 1.00 1.00
|
|
- fourwf%prep_four 0.203 0.5 0.203 0.5 3456 1.00 1.00
|
|
|
|
- subtotal 7.027 18.1 7.033 16.9 1.00 1.00
|
|
|
|
Partitioning of prep_fourwf
|
|
- prep_fourwf 0.254 0.7 0.254 0.6 10368 1.00 1.00
|
|
|
|
- fourwf%prep_four 0.203 0.5 0.203 0.5 3456 1.00 1.00
|
|
- alltoall%prep_fo 0.028 0.1 0.029 0.1 10368 0.98 0.98
|
|
|
|
- subtotal 0.231 0.6 0.232 0.6 1.00 1.00
|
|
|
|
Partitioning of prep_nonlop
|
|
- prep_nonlop 0.465 1.2 0.466 1.1 19104 1.00 1.00
|
|
|
|
- nonlop%prep_nonl%vtowfk 0.138 0.4 0.139 0.3 5376 0.99 0.99
|
|
- nonlop%prep_nonl%forstrn 0.017 0.0 0.017 0.0 480 1.00 1.00
|
|
- prep_nonlop(alltoall) 0.050 0.1 0.051 0.1 19104 0.98 0.98
|
|
- (other) 0.260 0.7 0.260 0.6 -1 1.00 1.00
|
|
|
|
- subtotal 0.465 1.2 0.466 1.1 1.00 1.00
|
|
|
|
Partitioning of mkrho (upwards partitioning)
|
|
- mkrho 0.306 0.8 0.306 0.7 272 1.00 1.00
|
|
|
|
- mkrho%vtorho 0.306 0.8 0.306 0.7 272 1.00 1.00
|
|
|
|
- subtotal 0.306 0.8 0.306 0.7 1.00 1.00
|
|
|
|
Partitioning of inwffil
|
|
- inwffil 0.005 0.0 0.005 0.0 32 1.00 1.00
|
|
|
|
|
|
- subtotal 0.005 0.0 0.005 0.0 1.00 1.00
|
|
|
|
Partitioning of newkpt
|
|
- newkpt 0.004 0.0 0.004 0.0 32 1.00 1.00
|
|
|
|
|
|
- subtotal 0.004 0.0 0.004 0.0 1.00 1.00
|
|
|
|
Partitioning of newvtr
|
|
- newvtr 0.189 0.5 0.189 0.5 464 1.00 1.00
|
|
|
|
- newvtr(call prcref_PMA) 0.112 0.3 0.112 0.3 464 1.00 1.00
|
|
- newvtr(aft. prcref_PMA) 0.060 0.2 0.060 0.1 464 1.00 1.00
|
|
|
|
- subtotal 0.189 0.5 0.189 0.5 1.00 1.00
|
|
|
|
Partitioning of fourdp (upwards partitioning)
|
|
- fourdp 2.372 6.1 2.372 5.7 3280 1.00 1.00
|
|
|
|
- fourdp%(other) 2.372 6.1 2.372 5.7 3280 1.00 1.00
|
|
|
|
- subtotal 2.372 6.1 2.372 5.7 1.00 1.00
|
|
|
|
Partitioning of afterscfloop
|
|
- afterscfloop 0.686 1.8 0.686 1.6 80 1.00 1.00
|
|
|
|
- afterscfloop(forstr) 0.682 1.8 0.682 1.6 80 1.00 1.00
|
|
|
|
- subtotal 0.685 1.8 0.685 1.6 1.00 1.00
|
|
|
|
Partitioning of forstr
|
|
- forstr 0.682 1.8 0.682 1.6 80 1.00 1.00
|
|
|
|
- forstr(forstrnps) 0.046 0.1 0.046 0.1 80 1.00 1.00
|
|
- forstr(stress) 0.629 1.6 0.629 1.5 80 1.00 1.00
|
|
|
|
- subtotal 0.682 1.8 0.682 1.6 1.00 1.00
|
|
|
|
Partitioning of forstrnps
|
|
- forstrnps 0.046 0.1 0.046 0.1 80 1.00 1.00
|
|
|
|
- forstrnps(bef.loop band) 0.011 0.0 0.011 0.0 240 1.00 1.00
|
|
- forstrnps(nonlop+prep_ba 0.022 0.1 0.022 0.1 480 1.00 1.00
|
|
- forstrnps(kinetic contr) 0.010 0.0 0.010 0.0 480 1.00 1.00
|
|
|
|
- subtotal 0.045 0.1 0.045 0.1 1.00 1.00
|
|
|
|
Partitioning of outscfcv
|
|
- outscfcv 0.618 1.6 3.305 7.9 80 0.19 0.19
|
|
|
|
- outscfcv([PAW]prtden) 0.021 0.1 0.021 0.1 80 1.00 1.00
|
|
- outscfcv(output GSR) 0.584 1.5 3.269 7.9 80 0.18 0.18
|
|
|
|
- subtotal 0.617 1.6 3.304 7.9 0.19 0.19
|
|
|
|
Partitioning of lobpcgwf2 core engine
|
|
- lobpcgwf2 21.140 54.4 21.142 50.8 2208 1.00 1.00
|
|
|
|
- lobpcg_Bortho(X) 0.292 0.8 0.292 0.7 13248 1.00 1.00
|
|
- lobpcg_Bortho(XW) 0.330 0.8 0.330 0.8 13248 1.00 1.00
|
|
- lobpcg_Bortho(XWP) 1.206 3.1 1.207 2.9 39744 1.00 1.00
|
|
- lobpcg_Bortho(Xall) 0.104 0.3 0.104 0.2 2208 1.00 1.00
|
|
- lobpcg_RR(X) 0.439 1.1 0.439 1.1 13248 1.00 1.00
|
|
- lobpcg_RR(XW) 0.987 2.5 0.987 2.4 13248 1.00 1.00
|
|
- lobpcg_RR(XWP) 3.750 9.7 3.751 9.0 39744 1.00 1.00
|
|
- lobpcg_RR(Xall) 0.142 0.4 0.142 0.3 2208 1.00 1.00
|
|
- lobpcg_transpose 2.430 6.3 2.431 5.8 134688 1.00 1.00
|
|
- lobpcg_init 0.023 0.1 0.023 0.1 2208 1.00 1.00
|
|
- lobpcg_copy 0.142 0.4 0.143 0.3 52992 1.00 1.00
|
|
- lobpcg_orthoWrtPrev 0.676 1.7 0.676 1.6 55200 1.00 1.00
|
|
- lobpcg_nbdbuf 0.239 0.6 0.239 0.6 66240 1.00 1.00
|
|
- lobpcg_nonlop 0.282 0.7 0.282 0.7 2208 1.00 1.00
|
|
- lobpcg_maxResidu 0.481 1.2 0.482 1.2 132480 1.00 1.00
|
|
- lobpcg_run@getAX_BX 8.760 22.5 8.761 21.1 66240 1.00 1.00
|
|
- lobpcg_pcond 0.254 0.7 0.254 0.6 66240 1.00 1.00
|
|
|
|
- subtotal 20.537 52.9 20.542 49.4 1.00 1.00
|
|
|
|
Partitioning of low-level xgTransposer type
|
|
- xgTransposer_transpose@ColsRows 0.407 1.0 0.408 1.0 66240 1.00 1.00
|
|
|
|
- xgTransposer_transpose@Linalg 1.284 3.3 1.287 3.1 198720 1.00 1.00
|
|
- xgTransposer_*@all2all 0.762 2.0 0.779 1.9 264960 0.98 0.98
|
|
- xgTransposer_@reorganize 0.283 0.7 0.281 0.7 264960 1.01 1.01
|
|
- xgTransposer_init 0.064 0.2 0.065 0.2 13248 0.98 0.98
|
|
- xgTransposer_free 0.010 0.0 0.010 0.0 13248 0.99 0.99
|
|
- xgTransposer_transpose 2.072 5.3 2.072 5.0 264960 1.00 1.00
|
|
|
|
- subtotal 4.475 11.5 4.495 10.8 1.00 1.00
|
|
|
|
Partitioning of low-level xgBlock type
|
|
- xgBlock_gemm(blas) 1.401 3.6 1.413 3.4 850080 0.99 0.99
|
|
|
|
- xgBlock_trsm 0.554 1.4 0.557 1.3 205344 0.99 0.99
|
|
- xgBlock_potrf 0.070 0.2 0.070 0.2 68448 1.00 1.00
|
|
- xgBlock_zero 0.280 0.7 0.276 0.7 368736 1.01 1.01
|
|
- xgBlock_zero_im_g0 0.507 1.3 0.502 1.2 728640 1.01 1.01
|
|
- xgBlock_heevd 0.075 0.2 0.076 0.2 15456 0.98 0.98
|
|
- xgBlock_hegvd 0.349 0.9 0.355 0.9 52992 0.98 0.98
|
|
- xgBlock_copy 0.445 1.1 0.443 1.1 563040 1.00 1.00
|
|
- xgBlock_cshift 0.052 0.1 0.052 0.1 52992 0.99 0.99
|
|
- xgBlock_gemm(mpi) 1.750 4.5 1.786 4.3 430560 0.98 0.98
|
|
- xgBlock_apply_diag 0.160 0.4 0.161 0.4 66240 1.00 1.00
|
|
- xgBlock_colwiseMul 0.062 0.2 0.062 0.1 66240 1.00 1.00
|
|
- xgBlock_colwiseCymax 0.060 0.2 0.060 0.1 66240 1.00 1.00
|
|
- xgBlock_colwiseNorm2 0.227 0.6 0.233 0.6 66240 0.97 0.97
|
|
- xgBlock_minmax 0.049 0.1 0.049 0.1 66240 1.00 1.00
|
|
|
|
- subtotal 4.638 11.9 4.682 11.2 0.99 0.99
|
|
-
|
|
-Synchronisation (=leave_test) and MPI calls
|
|
- communic.MPI 0.022 0.1 0.021 0.1 4188 1.04 1.04
|
|
-
|
|
- forstrnps:synchr 0.000 0.0 0.000 0.0 96 1.07 1.07
|
|
- mkrho :MPIrhor 0.000 0.0 0.000 0.0 272 1.02 1.02
|
|
- alltoall%back_wf 2.523 6.5 2.521 6.1 71488 1.00 1.00
|
|
- alltoall%forw_wf 0.489 1.3 0.483 1.2 67728 1.01 1.01
|
|
- subtotal 3.012 7.8 3.004 7.2 1.00 1.00
|
|
|
|
Additional information
|
|
- timana(1) 0.000 0.0 0.000 0.0 4 0.99 0.99
|
|
- total timab 8.995 23.1 8.996 21.6 6498944 1.00 1.00
|
|
- fourwf 7.027 18.1 7.033 16.9 69696 1.00 1.00
|
|
- mklocl(2) 0.051 0.1 0.051 0.1 432 1.00 1.00
|
|
- newocc 0.050 0.1 0.050 0.1 272 1.00 1.00
|
|
- nonlop(total) 1.563 4.0 1.574 3.8 85344 0.99 0.99
|
|
|
|
Additional information about diagonalization algorithm segments
|
|
- RayleighRitz@diago 0.534 1.4 0.536 1.3 68448 1.00 1.00
|
|
- RayleighRitz@gemm_1 2.730 7.0 2.731 6.6 68448 1.00 1.00
|
|
- RayleighRitz@gemm_2 1.666 4.3 1.667 4.0 68448 1.00 1.00
|
|
|
|
timana : in multi dataset mode, the more detailed analysis is not done.
|
|
|
|
================================================================================
|
|
|
|
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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [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.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Comment: the third generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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- 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/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 7.8 wall= 10.5
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================================================================================
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Calculation completed.
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.Delivered 0 WARNINGs and 28 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 39.3 wall= 42.0
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