mirror of https://github.com/abinit/abinit.git
16938 lines
939 KiB
Plaintext
16938 lines
939 KiB
Plaintext
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.Version 9.3.3 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Wed 23 Dec 2020.
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- ( at 23h05 )
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- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/biederj_beauty/tests/Test_suite/tutoparal_tmoldyn_01_MPI2/tmoldyn_01.abi
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- output file -> tmoldyn_01_MPI2.abo
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- root for input files -> tmoldyn_01_MPI2i
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- root for output files -> tmoldyn_01_MPI2o
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 12 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 32 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 80 mffmem = 1 mkmem = 1
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mpw = 122 nfft = 8000 nkpt = 1
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================================================================================
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P This job should need less than 4.303 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.151 Mbytes ; DEN or POT disk file : 0.063 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 =312 , 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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- iomode 1
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acell 1.2810000000E+01 1.2810000000E+01 1.2810000000E+01 Bohr
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amu 2.69815390E+01
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bandpp 40
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densfor_pred 6
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ecut 3.00000000E+00 Hartree
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- fftalg 312
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ionmov 12
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istwfk 2
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ixc -1012
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kptopt 0
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mdtemp 3.00000000E+03 3.00000000E+03
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P mkmem 1
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natom 32
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nband 80
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ngfft 20 20 20
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nkpt 1
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- npband 2
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nstep 50
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nsym 1
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ntime 50
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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ortalg -2
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paral_kgb 1
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prtden 0
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prteig 0
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prtwf 0
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spgroup 1
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tolvrs 1.00000000E-03
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tsmear 9.50044600E-03 Hartree
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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wfoptalg 114
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.6946900105E+00 1.6946900105E+00
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1.6946900105E+00 0.0000000000E+00 1.6946900105E+00
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1.6946900105E+00 1.6946900105E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 3.3893800210E+00
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0.0000000000E+00 1.6946900105E+00 5.0840700315E+00
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1.6946900105E+00 0.0000000000E+00 5.0840700315E+00
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1.6946900105E+00 1.6946900105E+00 3.3893800210E+00
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0.0000000000E+00 3.3893800210E+00 0.0000000000E+00
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0.0000000000E+00 5.0840700315E+00 1.6946900105E+00
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1.6946900105E+00 3.3893800210E+00 1.6946900105E+00
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1.6946900105E+00 5.0840700315E+00 0.0000000000E+00
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0.0000000000E+00 3.3893800210E+00 3.3893800210E+00
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0.0000000000E+00 5.0840700315E+00 5.0840700315E+00
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1.6946900105E+00 3.3893800210E+00 5.0840700315E+00
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1.6946900105E+00 5.0840700315E+00 3.3893800210E+00
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3.3893800210E+00 0.0000000000E+00 0.0000000000E+00
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3.3893800210E+00 1.6946900105E+00 1.6946900105E+00
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5.0840700315E+00 0.0000000000E+00 1.6946900105E+00
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5.0840700315E+00 1.6946900105E+00 0.0000000000E+00
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3.3893800210E+00 0.0000000000E+00 3.3893800210E+00
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3.3893800210E+00 1.6946900105E+00 5.0840700315E+00
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5.0840700315E+00 0.0000000000E+00 5.0840700315E+00
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5.0840700315E+00 1.6946900105E+00 3.3893800210E+00
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3.3893800210E+00 3.3893800210E+00 0.0000000000E+00
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3.3893800210E+00 5.0840700315E+00 1.6946900105E+00
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5.0840700315E+00 3.3893800210E+00 1.6946900105E+00
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5.0840700315E+00 5.0840700315E+00 0.0000000000E+00
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3.3893800210E+00 3.3893800210E+00 3.3893800210E+00
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3.3893800210E+00 5.0840700315E+00 5.0840700315E+00
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5.0840700315E+00 3.3893800210E+00 5.0840700315E+00
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5.0840700315E+00 5.0840700315E+00 3.3893800210E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 3.2025000000E+00 3.2025000000E+00
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3.2025000000E+00 0.0000000000E+00 3.2025000000E+00
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3.2025000000E+00 3.2025000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 6.4050000000E+00
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0.0000000000E+00 3.2025000000E+00 9.6075000000E+00
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3.2025000000E+00 0.0000000000E+00 9.6075000000E+00
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3.2025000000E+00 3.2025000000E+00 6.4050000000E+00
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0.0000000000E+00 6.4050000000E+00 0.0000000000E+00
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0.0000000000E+00 9.6075000000E+00 3.2025000000E+00
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3.2025000000E+00 6.4050000000E+00 3.2025000000E+00
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3.2025000000E+00 9.6075000000E+00 0.0000000000E+00
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0.0000000000E+00 6.4050000000E+00 6.4050000000E+00
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0.0000000000E+00 9.6075000000E+00 9.6075000000E+00
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3.2025000000E+00 6.4050000000E+00 9.6075000000E+00
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3.2025000000E+00 9.6075000000E+00 6.4050000000E+00
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6.4050000000E+00 0.0000000000E+00 0.0000000000E+00
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6.4050000000E+00 3.2025000000E+00 3.2025000000E+00
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9.6075000000E+00 0.0000000000E+00 3.2025000000E+00
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9.6075000000E+00 3.2025000000E+00 0.0000000000E+00
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6.4050000000E+00 0.0000000000E+00 6.4050000000E+00
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6.4050000000E+00 3.2025000000E+00 9.6075000000E+00
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9.6075000000E+00 0.0000000000E+00 9.6075000000E+00
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9.6075000000E+00 3.2025000000E+00 6.4050000000E+00
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6.4050000000E+00 6.4050000000E+00 0.0000000000E+00
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6.4050000000E+00 9.6075000000E+00 3.2025000000E+00
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9.6075000000E+00 6.4050000000E+00 3.2025000000E+00
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9.6075000000E+00 9.6075000000E+00 0.0000000000E+00
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6.4050000000E+00 6.4050000000E+00 6.4050000000E+00
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6.4050000000E+00 9.6075000000E+00 9.6075000000E+00
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9.6075000000E+00 6.4050000000E+00 9.6075000000E+00
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9.6075000000E+00 9.6075000000E+00 6.4050000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
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2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
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2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
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0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
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2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
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2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
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0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
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2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
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2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
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2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
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2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
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7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
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7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
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7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
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7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
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7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
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7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
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7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
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7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
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znucl 13.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 32, nkpt: 1, mband: 80, nsppol: 1, nspinor: 1, nspden: 1, mpw: 122, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 9.60000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 9.50044600E-03, }
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meta: {optdriver: 0, ionmov: 12, optcell: 0, iscf: 7, paral_kgb: 1, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 12.8100000 0.0000000 0.0000000 G(1)= 0.0780640 0.0000000 0.0000000
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R(2)= 0.0000000 12.8100000 0.0000000 G(2)= 0.0000000 0.0780640 0.0000000
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R(3)= 0.0000000 0.0000000 12.8100000 G(3)= 0.0000000 0.0000000 0.0780640
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Unit cell volume ucvol= 2.1020710E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.00242
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/biederj_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/biederj_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
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- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
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- 13.00000 3.00000 171102 znucl, zion, pspdat
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8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 2
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extension_switch 1
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pspatm : epsatm= 0.57439192
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--- l ekb(1:nproj) -->
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0 5.725870 0.726131
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1 6.190420 0.914022
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2 -4.229503 -0.925599
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pspatm: atomic psp has been read and splines computed
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1.76453198E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 243.000 243.000
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================================================================================
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=== [ionmov=12] Isokinetic ensemble molecular dynamics
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================================================================================
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--- Iteration: ( 1/50) Internal Cycle: (1/1)
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--------------------------------------------------------------------------------
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
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--- !BeginCycle
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
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tolerances: {tolvrs: 1.00E-03, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -72.343017555950 -7.234E+01 4.410E-07 1.767E+00
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ETOT 2 -72.346792904024 -3.775E-03 1.183E-10 5.457E-02
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ETOT 3 -72.346935828116 -1.429E-04 3.203E-12 4.907E-05
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At SCF step 3 vres2 = 4.91E-05 < tolvrs= 1.00E-03 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -3.46804580E-03 sigma(3 2)= 5.03780296E-13
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sigma(2 2)= -3.46804580E-03 sigma(3 1)= 1.80656374E-12
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sigma(3 3)= -3.46804580E-03 sigma(2 1)= 1.28814726E-12
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--- !ResultsGS
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 12.8100000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 12.8100000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 12.8100000, ]
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lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.1020710E+03
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convergence: {deltae: -1.429E-04, res2: 4.907E-05, residm: 3.203E-12, diffor: null, }
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etotal : -7.23469358E+01
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entropy : 0.00000000E+00
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fermie : 5.01257173E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -3.46804580E-03, 1.28814726E-12, 1.80656374E-12, ]
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- [ 1.28814726E-12, -3.46804580E-03, 5.03780296E-13, ]
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- [ 1.80656374E-12, 5.03780296E-13, -3.46804580E-03, ]
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pressure_GPa: 1.0203E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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- [ 0.0000E+00, 2.5000E-01, 2.5000E-01, Al]
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- [ 2.5000E-01, 0.0000E+00, 2.5000E-01, Al]
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- [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Al]
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- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Al]
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- [ 0.0000E+00, 2.5000E-01, 7.5000E-01, Al]
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- [ 2.5000E-01, 0.0000E+00, 7.5000E-01, Al]
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- [ 2.5000E-01, 2.5000E-01, 5.0000E-01, Al]
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- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Al]
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- [ 0.0000E+00, 7.5000E-01, 2.5000E-01, Al]
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- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Al]
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- [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Al]
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- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
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- [ 0.0000E+00, 7.5000E-01, 7.5000E-01, Al]
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- [ 2.5000E-01, 5.0000E-01, 7.5000E-01, Al]
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- [ 2.5000E-01, 7.5000E-01, 5.0000E-01, Al]
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- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Al]
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- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Al]
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- [ 7.5000E-01, 0.0000E+00, 2.5000E-01, Al]
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- [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Al]
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- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
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- [ 5.0000E-01, 2.5000E-01, 7.5000E-01, Al]
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- [ 7.5000E-01, 0.0000E+00, 7.5000E-01, Al]
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- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Al]
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- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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- [ 5.0000E-01, 7.5000E-01, 2.5000E-01, Al]
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- [ 7.5000E-01, 5.0000E-01, 2.5000E-01, Al]
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- [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Al]
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- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Al]
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- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Al]
|
|
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Al]
|
|
- [ 7.5000E-01, 7.5000E-01, 5.0000E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.82549137E-09, -1.41213870E-08, -5.27879064E-09, ]
|
|
- [ 1.03372366E-09, -3.56201242E-09, 1.72283433E-08, ]
|
|
- [ -4.88867528E-09, -7.56816936E-09, 1.09962392E-08, ]
|
|
- [ 2.18408198E-10, -1.19730480E-09, 1.89127728E-09, ]
|
|
- [ 5.79491887E-09, -1.37621269E-08, 6.03267970E-09, ]
|
|
- [ -5.05610724E-09, 4.48153577E-09, -1.76712424E-08, ]
|
|
- [ -8.81890057E-09, -2.18608830E-08, -1.36204349E-08, ]
|
|
- [ -1.13142639E-08, -2.65700564E-09, 1.04522054E-09, ]
|
|
- [ 2.29494179E-09, 1.41488167E-08, -1.34009053E-08, ]
|
|
- [ 6.83284605E-09, 6.35327423E-09, 1.46657028E-08, ]
|
|
- [ -6.24511612E-09, 6.49164489E-09, 8.36907340E-09, ]
|
|
- [ -8.09513969E-09, 1.44705797E-09, -1.18288134E-08, ]
|
|
- [ 1.20075446E-09, 1.23367593E-08, 1.59873584E-08, ]
|
|
- [ 6.94793553E-09, -4.06850210E-09, -1.81037425E-08, ]
|
|
- [ -1.30401101E-08, 2.05615290E-08, -1.31347529E-08, ]
|
|
- [ -1.96966766E-08, 2.97488158E-09, 1.62680276E-08, ]
|
|
- [ -8.35108148E-09, -5.66502235E-09, -1.67302811E-09, ]
|
|
- [ -2.94354513E-09, -5.48922963E-09, 6.59730054E-09, ]
|
|
- [ 7.95587937E-09, -2.31866440E-09, 1.28210112E-08, ]
|
|
- [ 2.94860245E-09, -2.16458086E-11, -5.47783276E-09, ]
|
|
- [ -5.19987244E-09, -6.24427072E-09, 1.89151995E-09, ]
|
|
- [ 2.04759522E-09, 1.32636253E-09, -9.45167870E-09, ]
|
|
- [ 1.18849626E-08, -1.05562492E-08, -1.14117291E-08, ]
|
|
- [ 1.05198199E-08, 3.35218056E-09, 5.31526966E-09, ]
|
|
- [ -7.25107973E-09, 3.87294804E-09, -5.20233509E-09, ]
|
|
- [ -9.13436955E-09, 6.57982079E-09, 7.49654673E-09, ]
|
|
- [ 8.64025648E-09, -7.09426876E-11, 1.38983570E-08, ]
|
|
- [ 1.34193225E-08, 1.03956583E-09, -1.37427473E-08, ]
|
|
- [ -5.07162305E-10, 3.61414253E-09, 9.35536562E-09, ]
|
|
- [ -9.12021498E-09, 2.14195290E-09, -9.00046680E-09, ]
|
|
- [ 1.69538314E-08, 9.10620792E-09, -1.56121962E-08, ]
|
|
- [ 1.81430252E-08, -6.65264516E-10, 1.47514033E-08, ]
|
|
force_length_stats: {min: 2.24903772E-09, max: 2.76648275E-08, mean: 1.56642024E-08, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.23911688
|
|
2 2.00000 1.23911689
|
|
3 2.00000 1.23911691
|
|
4 2.00000 1.23911686
|
|
5 2.00000 1.23911696
|
|
6 2.00000 1.23911691
|
|
7 2.00000 1.23911691
|
|
8 2.00000 1.23911690
|
|
9 2.00000 1.23911689
|
|
10 2.00000 1.23911692
|
|
11 2.00000 1.23911689
|
|
12 2.00000 1.23911692
|
|
13 2.00000 1.23911696
|
|
14 2.00000 1.23911699
|
|
15 2.00000 1.23911693
|
|
16 2.00000 1.23911696
|
|
17 2.00000 1.23911689
|
|
18 2.00000 1.23911688
|
|
19 2.00000 1.23911688
|
|
20 2.00000 1.23911686
|
|
21 2.00000 1.23911690
|
|
22 2.00000 1.23911687
|
|
23 2.00000 1.23911690
|
|
24 2.00000 1.23911692
|
|
25 2.00000 1.23911686
|
|
26 2.00000 1.23911687
|
|
27 2.00000 1.23911687
|
|
28 2.00000 1.23911689
|
|
29 2.00000 1.23911690
|
|
30 2.00000 1.23911692
|
|
31 2.00000 1.23911692
|
|
32 2.00000 1.23911693
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 3.20250000000000E+00 3.20250000000000E+00
|
|
3.20250000000000E+00 0.00000000000000E+00 3.20250000000000E+00
|
|
3.20250000000000E+00 3.20250000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 6.40500000000000E+00
|
|
0.00000000000000E+00 3.20250000000000E+00 9.60750000000000E+00
|
|
3.20250000000000E+00 0.00000000000000E+00 9.60750000000000E+00
|
|
3.20250000000000E+00 3.20250000000000E+00 6.40500000000000E+00
|
|
0.00000000000000E+00 6.40500000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 9.60750000000000E+00 3.20250000000000E+00
|
|
3.20250000000000E+00 6.40500000000000E+00 3.20250000000000E+00
|
|
3.20250000000000E+00 9.60750000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 6.40500000000000E+00 6.40500000000000E+00
|
|
0.00000000000000E+00 9.60750000000000E+00 9.60750000000000E+00
|
|
3.20250000000000E+00 6.40500000000000E+00 9.60750000000000E+00
|
|
3.20250000000000E+00 9.60750000000000E+00 6.40500000000000E+00
|
|
6.40500000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
6.40500000000000E+00 3.20250000000000E+00 3.20250000000000E+00
|
|
9.60750000000000E+00 0.00000000000000E+00 3.20250000000000E+00
|
|
9.60750000000000E+00 3.20250000000000E+00 0.00000000000000E+00
|
|
6.40500000000000E+00 0.00000000000000E+00 6.40500000000000E+00
|
|
6.40500000000000E+00 3.20250000000000E+00 9.60750000000000E+00
|
|
9.60750000000000E+00 0.00000000000000E+00 9.60750000000000E+00
|
|
9.60750000000000E+00 3.20250000000000E+00 6.40500000000000E+00
|
|
6.40500000000000E+00 6.40500000000000E+00 0.00000000000000E+00
|
|
6.40500000000000E+00 9.60750000000000E+00 3.20250000000000E+00
|
|
9.60750000000000E+00 6.40500000000000E+00 3.20250000000000E+00
|
|
9.60750000000000E+00 9.60750000000000E+00 0.00000000000000E+00
|
|
6.40500000000000E+00 6.40500000000000E+00 6.40500000000000E+00
|
|
6.40500000000000E+00 9.60750000000000E+00 9.60750000000000E+00
|
|
9.60750000000000E+00 6.40500000000000E+00 9.60750000000000E+00
|
|
9.60750000000000E+00 9.60750000000000E+00 6.40500000000000E+00
|
|
Reduced coordinates (xred)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 2.50000000000000E-01 2.50000000000000E-01
|
|
2.50000000000000E-01 0.00000000000000E+00 2.50000000000000E-01
|
|
2.50000000000000E-01 2.50000000000000E-01 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01
|
|
0.00000000000000E+00 2.50000000000000E-01 7.50000000000000E-01
|
|
2.50000000000000E-01 0.00000000000000E+00 7.50000000000000E-01
|
|
2.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
|
|
0.00000000000000E+00 5.00000000000000E-01 0.00000000000000E+00
|
|
0.00000000000000E+00 7.50000000000000E-01 2.50000000000000E-01
|
|
2.50000000000000E-01 5.00000000000000E-01 2.50000000000000E-01
|
|
2.50000000000000E-01 7.50000000000000E-01 0.00000000000000E+00
|
|
0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01
|
|
0.00000000000000E+00 7.50000000000000E-01 7.50000000000000E-01
|
|
2.50000000000000E-01 5.00000000000000E-01 7.50000000000000E-01
|
|
2.50000000000000E-01 7.50000000000000E-01 5.00000000000000E-01
|
|
5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
|
|
5.00000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
|
|
7.50000000000000E-01 0.00000000000000E+00 2.50000000000000E-01
|
|
7.50000000000000E-01 2.50000000000000E-01 0.00000000000000E+00
|
|
5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01
|
|
5.00000000000000E-01 2.50000000000000E-01 7.50000000000000E-01
|
|
7.50000000000000E-01 0.00000000000000E+00 7.50000000000000E-01
|
|
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
|
|
5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00
|
|
5.00000000000000E-01 7.50000000000000E-01 2.50000000000000E-01
|
|
7.50000000000000E-01 5.00000000000000E-01 2.50000000000000E-01
|
|
7.50000000000000E-01 7.50000000000000E-01 0.00000000000000E+00
|
|
5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
|
|
5.00000000000000E-01 7.50000000000000E-01 7.50000000000000E-01
|
|
7.50000000000000E-01 5.00000000000000E-01 7.50000000000000E-01
|
|
7.50000000000000E-01 7.50000000000000E-01 5.00000000000000E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.18609E-08 9.69598E-09 (free atoms)
|
|
2.82549136526445E-09 -1.41213869565947E-08 -5.27879063896260E-09
|
|
1.03372365933368E-09 -3.56201242307065E-09 1.72283432502344E-08
|
|
-4.88867527896054E-09 -7.56816935576930E-09 1.09962392285682E-08
|
|
2.18408198061846E-10 -1.19730479646571E-09 1.89127728015476E-09
|
|
5.79491886693047E-09 -1.37621268688609E-08 6.03267969813141E-09
|
|
-5.05610724118274E-09 4.48153576689287E-09 -1.76712424366745E-08
|
|
-8.81890056618985E-09 -2.18608830273936E-08 -1.36204349222722E-08
|
|
-1.13142638961276E-08 -2.65700564230850E-09 1.04522053809601E-09
|
|
2.29494179371979E-09 1.41488166754460E-08 -1.34009053278093E-08
|
|
6.83284605227458E-09 6.35327423471393E-09 1.46657027703759E-08
|
|
-6.24511611633921E-09 6.49164488565901E-09 8.36907339846614E-09
|
|
-8.09513968777195E-09 1.44705796806617E-09 -1.18288134204611E-08
|
|
1.20075446448529E-09 1.23367592909288E-08 1.59873584432420E-08
|
|
6.94793552790617E-09 -4.06850210404369E-09 -1.81037425109359E-08
|
|
-1.30401101479351E-08 2.05615289694326E-08 -1.31347529475436E-08
|
|
-1.96966765550907E-08 2.97488158192386E-09 1.62680276101551E-08
|
|
-8.35108148106276E-09 -5.66502234727414E-09 -1.67302811408318E-09
|
|
-2.94354513238433E-09 -5.48922962681062E-09 6.59730054248115E-09
|
|
7.95587937214479E-09 -2.31866440124766E-09 1.28210112242541E-08
|
|
2.94860244992228E-09 -2.16458085520825E-11 -5.47783275995482E-09
|
|
-5.19987244137558E-09 -6.24427071526164E-09 1.89151994610727E-09
|
|
2.04759522476828E-09 1.32636252541223E-09 -9.45167869702438E-09
|
|
1.18849625927079E-08 -1.05562491892104E-08 -1.14117290524097E-08
|
|
1.05198198672648E-08 3.35218056404563E-09 5.31526966145108E-09
|
|
-7.25107973468218E-09 3.87294803968257E-09 -5.20233509175166E-09
|
|
-9.13436955009940E-09 6.57982078995119E-09 7.49654672837959E-09
|
|
8.64025647712465E-09 -7.09426876356163E-11 1.38983569908704E-08
|
|
1.34193225288086E-08 1.03956582560091E-09 -1.37427472932323E-08
|
|
-5.07162304690306E-10 3.61414252984770E-09 9.35536562356333E-09
|
|
-9.12021498260658E-09 2.14195289858386E-09 -9.00046680428879E-09
|
|
1.69538314328393E-08 9.10620792051206E-09 -1.56121962339047E-08
|
|
1.81430252429418E-08 -6.65264516200379E-10 1.47514033167777E-08
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-3.61945443890376E-08 1.80894966913977E-07 6.76213080851110E-08
|
|
-1.32420000760644E-08 4.56293791395350E-08 -2.20695077035503E-07
|
|
6.26239303234846E-08 9.69482494474047E-08 -1.40861824517959E-07
|
|
-2.79780901717225E-09 1.53374744427257E-08 -2.42272619587825E-08
|
|
-7.42329106853793E-08 1.76292845190108E-07 -7.72786269330633E-08
|
|
6.47687337595509E-08 -5.74084731738976E-08 2.26368615613801E-07
|
|
1.12970116252892E-07 2.80037911580911E-07 1.74477771354306E-07
|
|
1.44935720509395E-07 3.40362422779718E-08 -1.33892750930098E-08
|
|
-2.93982043775505E-08 -1.81246341612463E-07 1.71665597249237E-07
|
|
-8.75287579296374E-08 -8.13854429466855E-08 -1.87867652488516E-07
|
|
7.99999374503053E-08 -8.31579709852919E-08 -1.07207830234351E-07
|
|
1.03698739400359E-07 -1.85368125709277E-08 1.51527099916106E-07
|
|
-1.53816646900566E-08 -1.58033886516799E-07 -2.04798061657930E-07
|
|
-8.90030541124780E-08 5.21175119527997E-08 2.31908941565089E-07
|
|
1.67043810995048E-07 -2.63393186098432E-07 1.68256185258033E-07
|
|
2.52314426670711E-07 -3.81082330644447E-08 -2.08393433686087E-07
|
|
1.06977353772414E-07 7.25689362685817E-08 2.14314901414055E-08
|
|
3.77068131458433E-08 7.03170315194440E-08 -8.45114199491836E-08
|
|
-1.01914814757175E-07 2.97020909799825E-08 -1.64237153782694E-07
|
|
-3.77715973835045E-08 2.77282807552177E-10 7.01710376550212E-08
|
|
6.66103659740212E-08 7.99891078625016E-08 -2.42303705096342E-08
|
|
-2.62296948292817E-08 -1.69907039505307E-08 1.21076004108882E-07
|
|
-1.52246370812589E-07 1.35225552113785E-07 1.46184249161368E-07
|
|
-1.34758892499663E-07 -4.29414330254245E-08 -6.80886043631884E-08
|
|
9.28863314012787E-08 -4.96124643883337E-08 6.66419125253388E-08
|
|
1.17011273936773E-07 -8.42875043192748E-08 -9.60307635905426E-08
|
|
-1.10681685471967E-07 9.08775828612244E-10 -1.78037953053050E-07
|
|
-1.71901521594038E-07 -1.33168382259477E-08 1.76044592826306E-07
|
|
6.49674912308281E-09 -4.62971658073490E-08 -1.19842233637846E-07
|
|
1.16829953927190E-07 -2.74384166308593E-08 1.15295979762939E-07
|
|
-2.17178580654671E-07 -1.16650523461759E-07 1.99992233756319E-07
|
|
-2.32412153362085E-07 8.52203845252685E-09 -1.88965476487923E-07
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -7.23469358281163E+01
|
|
|
|
--- Iteration: ( 2/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.299446271296 -7.230E+01 4.990E-07 9.853E+00
|
|
ETOT 2 -72.305088079224 -5.642E-03 1.269E-07 9.121E+00
|
|
ETOT 3 -72.326953027267 -2.186E-02 3.162E-07 1.511E-01
|
|
ETOT 4 -72.327338761183 -3.857E-04 1.810E-07 3.955E-04
|
|
|
|
At SCF step 4 vres2 = 3.96E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.48874471E-03 sigma(3 2)= -2.93132447E-06
|
|
sigma(2 2)= -3.48771319E-03 sigma(3 1)= 1.06381288E-06
|
|
sigma(3 3)= -3.48633519E-03 sigma(2 1)= 2.05759760E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.857E-04, res2: 3.955E-04, residm: 1.810E-07, diffor: null, }
|
|
etotal : -7.23273388E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.01418576E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.48874471E-03, 2.05759760E-06, 1.06381288E-06, ]
|
|
- [ 2.05759760E-06, -3.48771319E-03, -2.93132447E-06, ]
|
|
- [ 1.06381288E-06, -2.93132447E-06, -3.48633519E-03, ]
|
|
pressure_GPa: 1.0261E+02
|
|
xred :
|
|
- [ 1.5881E-03, -2.4353E-03, 1.7882E-03, Al]
|
|
- [ 3.5614E-03, 2.4889E-01, 2.5379E-01, Al]
|
|
- [ 2.5574E-01, -1.5472E-04, 2.5153E-01, Al]
|
|
- [ 2.5080E-01, 2.5220E-01, 1.1453E-03, Al]
|
|
- [ 2.9551E-03, -9.2812E-03, 5.0106E-01, Al]
|
|
- [ 7.0615E-04, 2.4124E-01, 7.4823E-01, Al]
|
|
- [ 2.5155E-01, 7.8908E-03, 7.5337E-01, Al]
|
|
- [ 2.5148E-01, 2.4832E-01, 5.0374E-01, Al]
|
|
- [ -5.4847E-04, 5.0183E-01, 2.9909E-03, Al]
|
|
- [ -4.3970E-04, 7.5100E-01, 2.4831E-01, Al]
|
|
- [ 2.4914E-01, 4.9754E-01, 2.5020E-01, Al]
|
|
- [ 2.5505E-01, 7.4160E-01, -4.1565E-03, Al]
|
|
- [ -1.3579E-03, 5.0350E-01, 4.9582E-01, Al]
|
|
- [ 2.3600E-03, 7.5120E-01, 7.5288E-01, Al]
|
|
- [ 2.5003E-01, 5.0667E-01, 7.5083E-01, Al]
|
|
- [ 2.5132E-01, 7.5173E-01, 4.9620E-01, Al]
|
|
- [ 4.9917E-01, 4.0141E-03, 4.5890E-03, Al]
|
|
- [ 4.9909E-01, 2.4841E-01, 2.5083E-01, Al]
|
|
- [ 7.4571E-01, 1.8490E-03, 2.4749E-01, Al]
|
|
- [ 7.4851E-01, 2.4881E-01, 1.6750E-03, Al]
|
|
- [ 4.9651E-01, 2.4821E-03, 4.9483E-01, Al]
|
|
- [ 4.9425E-01, 2.4446E-01, 7.5265E-01, Al]
|
|
- [ 7.4498E-01, 1.5755E-04, 7.4634E-01, Al]
|
|
- [ 7.4993E-01, 2.5363E-01, 5.0491E-01, Al]
|
|
- [ 4.9969E-01, 5.0112E-01, -1.1456E-03, Al]
|
|
- [ 4.9629E-01, 7.4794E-01, 2.5261E-01, Al]
|
|
- [ 7.4974E-01, 4.9854E-01, 2.5017E-01, Al]
|
|
- [ 7.5010E-01, 7.5501E-01, -7.5999E-03, Al]
|
|
- [ 5.0013E-01, 4.9724E-01, 4.9707E-01, Al]
|
|
- [ 5.0397E-01, 7.5307E-01, 7.4632E-01, Al]
|
|
- [ 7.4900E-01, 5.0097E-01, 7.4623E-01, Al]
|
|
- [ 7.4896E-01, 7.5055E-01, 5.0531E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.02727972E-03, 5.97613924E-03, 1.36754113E-04, ]
|
|
- [ -8.57279786E-03, -4.27910576E-03, -4.16602574E-03, ]
|
|
- [ -1.96876728E-02, -1.31350405E-03, -1.02963746E-02, ]
|
|
- [ -7.24728754E-03, -5.53705928E-04, 1.33333542E-03, ]
|
|
- [ -8.62954451E-03, 1.94354197E-02, -5.14611365E-03, ]
|
|
- [ -4.88700547E-03, 2.51567339E-02, 5.81934223E-03, ]
|
|
- [ -1.29596061E-03, -3.20427784E-02, -2.59999668E-03, ]
|
|
- [ -8.17954299E-03, 9.52482007E-03, -8.40016151E-03, ]
|
|
- [ -4.50876134E-03, -9.67491809E-03, -1.02843064E-02, ]
|
|
- [ -1.21393384E-03, 1.18994128E-03, -1.03215661E-03, ]
|
|
- [ 3.20342442E-03, 2.98883982E-03, 2.90840690E-03, ]
|
|
- [ -7.51530277E-03, 2.84195135E-02, 1.22380636E-02, ]
|
|
- [ 7.45191687E-03, -6.91909357E-03, 1.40086916E-02, ]
|
|
- [ -9.70350651E-04, -5.55777631E-04, -6.80520763E-03, ]
|
|
- [ -1.73309640E-03, -2.03367717E-02, -1.13872532E-02, ]
|
|
- [ -9.75904927E-04, -6.55934889E-03, 1.28974018E-02, ]
|
|
- [ -2.05241861E-03, -1.52913119E-02, -1.15877219E-02, ]
|
|
- [ 1.55570010E-03, 1.29879461E-02, -8.82701209E-04, ]
|
|
- [ 1.35865827E-02, -8.79067203E-03, 1.27865521E-02, ]
|
|
- [ 7.18704284E-03, 6.16712508E-03, -7.58612943E-03, ]
|
|
- [ 1.22800701E-02, -5.52692507E-03, 1.48645707E-02, ]
|
|
- [ 1.76638026E-02, 2.08312135E-02, -5.22816728E-03, ]
|
|
- [ 9.90936821E-03, 5.86937127E-03, 5.75082605E-03, ]
|
|
- [ 6.60068866E-04, -1.33792074E-02, -1.16556687E-02, ]
|
|
- [ 9.53204789E-03, -5.06443373E-03, 1.15418457E-03, ]
|
|
- [ 1.58595504E-02, 1.07211859E-03, -9.73016424E-03, ]
|
|
- [ -1.92847470E-03, 5.72259669E-03, -4.30016385E-03, ]
|
|
- [ -5.19878683E-03, -1.11374754E-02, 2.00624930E-02, ]
|
|
- [ -4.63407535E-03, 3.70256384E-03, 9.32813856E-03, ]
|
|
- [ -1.72476483E-02, -1.83057603E-03, 4.83012592E-03, ]
|
|
- [ 4.29350569E-03, -8.20589694E-03, 1.38478501E-02, ]
|
|
- [ 1.26820519E-03, 2.41715998E-03, -2.08784242E-02, ]
|
|
force_length_stats: {min: 1.98870382E-03, max: 3.21742000E-02, mean: 1.65220604E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.30421868
|
|
2 2.00000 1.34896224
|
|
3 2.00000 1.31960076
|
|
4 2.00000 1.27418151
|
|
5 2.00000 1.26977045
|
|
6 2.00000 1.24452306
|
|
7 2.00000 1.31670366
|
|
8 2.00000 1.33974347
|
|
9 2.00000 1.28860155
|
|
10 2.00000 1.23331284
|
|
11 2.00000 1.30201390
|
|
12 2.00000 1.30439840
|
|
13 2.00000 1.34414141
|
|
14 2.00000 1.31951832
|
|
15 2.00000 1.29729468
|
|
16 2.00000 1.33860340
|
|
17 2.00000 1.37271817
|
|
18 2.00000 1.26142908
|
|
19 2.00000 1.33189166
|
|
20 2.00000 1.23791706
|
|
21 2.00000 1.35078687
|
|
22 2.00000 1.32403096
|
|
23 2.00000 1.33756009
|
|
24 2.00000 1.32165181
|
|
25 2.00000 1.23794052
|
|
26 2.00000 1.34422548
|
|
27 2.00000 1.22774033
|
|
28 2.00000 1.29251611
|
|
29 2.00000 1.31942151
|
|
30 2.00000 1.37673858
|
|
31 2.00000 1.30598047
|
|
32 2.00000 1.32057747
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.03437995714879E-02 -3.11967932681179E-02 2.29067340924877E-02
|
|
4.56209489797152E-02 3.18832436176727E+00 3.25105378210739E+00
|
|
3.27598617442486E+00 -1.98202448778665E-03 3.22205470781532E+00
|
|
3.21279629104310E+00 3.23072491701720E+00 1.46706878558349E-02
|
|
3.78551607290713E-02 -1.18891641660917E-01 6.41854237087815E+00
|
|
9.04577649644036E-03 3.09031744481755E+00 9.58480939653042E+00
|
|
3.22241050544549E+00 1.01081324674956E-01 9.65065905787956E+00
|
|
3.22150918537054E+00 3.18102726287101E+00 6.45294735206865E+00
|
|
-7.02591563492804E-03 6.42838217408344E+00 3.83128280963417E-02
|
|
-5.63255305041054E-03 9.62028802374804E+00 3.18079281182072E+00
|
|
3.19144876877477E+00 6.37348791946198E+00 3.20507200343937E+00
|
|
3.26720548823488E+00 9.49985412288191E+00 -5.32449999495958E-02
|
|
-1.73946585632639E-02 6.44979939229314E+00 6.35142041317090E+00
|
|
3.02316183775840E-02 9.62291294433823E+00 9.64440931689390E+00
|
|
3.20293810026293E+00 6.49043577629266E+00 9.61808110899478E+00
|
|
3.21944764982581E+00 9.62968894510799E+00 6.35630495919589E+00
|
|
6.39434000826246E+00 5.14202110163228E-02 5.87847965823841E-02
|
|
6.39331239100036E+00 3.18209971561862E+00 3.21314901623895E+00
|
|
9.55252456649029E+00 2.36853807136304E-02 3.17031760356118E+00
|
|
9.58841177956179E+00 3.18728754159805E+00 2.14567961139476E-02
|
|
6.36032698293033E+00 3.17951016189678E-02 6.33878434720536E+00
|
|
6.33133666324227E+00 3.13155033423481E+00 9.64142174913058E+00
|
|
9.54325466687150E+00 2.01820058383749E-03 9.56063271106381E+00
|
|
9.60665331777522E+00 3.24898811919647E+00 6.46793602053649E+00
|
|
6.40108283984561E+00 6.41938648484674E+00 -1.46747428947177E-02
|
|
6.35753330753768E+00 9.58106887960557E+00 3.23592877113674E+00
|
|
9.60418724484134E+00 6.38627150716266E+00 3.20471664279385E+00
|
|
9.60880894769281E+00 9.67162332024329E+00 -9.73545072542437E-02
|
|
6.40668079888790E+00 6.36968146929006E+00 6.36742630052518E+00
|
|
6.45587606833856E+00 9.64688411884499E+00 9.56042196584848E+00
|
|
9.59473576471159E+00 6.41747285249368E+00 9.55919633153129E+00
|
|
9.59414831172222E+00 9.61451261299374E+00 6.47306366699062E+00
|
|
Reduced coordinates (xred)
|
|
1.58811862384761E-03 -2.43534685933785E-03 1.78819157630661E-03
|
|
3.56135433096918E-03 2.48893392799943E-01 2.53790303052880E-01
|
|
2.55736625638162E-01 -1.54724784370543E-04 2.51526518955138E-01
|
|
2.50803769792592E-01 2.52203350274567E-01 1.14525276001834E-03
|
|
2.95512573997434E-03 -9.28115859960319E-03 5.01057171809379E-01
|
|
7.06149609402057E-04 2.41242579611050E-01 7.48228680447340E-01
|
|
2.51554293945784E-01 7.89081379195597E-03 7.53369169233377E-01
|
|
2.51483933284195E-01 2.48323751980563E-01 5.03742962690761E-01
|
|
-5.48471165880409E-04 5.01825306329699E-01 2.99085309104932E-03
|
|
-4.39699691679199E-04 7.50998284445593E-01 2.48305449790844E-01
|
|
2.49137296547601E-01 4.97540040551286E-01 2.50200780908616E-01
|
|
2.55051170041755E-01 7.41596730904131E-01 -4.15651834110818E-03
|
|
-1.35789684334613E-03 5.03497220319527E-01 4.95817362464551E-01
|
|
2.36000143462795E-03 7.51203196279331E-01 7.52881289375011E-01
|
|
2.50034199864397E-01 5.06669459507624E-01 7.50826003824729E-01
|
|
2.51323001547682E-01 7.51732158088055E-01 4.96198669726455E-01
|
|
4.99167838271854E-01 4.01406799502910E-03 4.58897709464356E-03
|
|
4.99087618345071E-01 2.48407471945248E-01 2.50831304936686E-01
|
|
7.45708397071842E-01 1.84897585586498E-03 2.47487713002434E-01
|
|
7.48509896921295E-01 2.48812454457303E-01 1.67500359983978E-03
|
|
4.96512645037496E-01 2.48205320991162E-03 4.94830940453189E-01
|
|
4.94249544359272E-01 2.44461384405528E-01 7.52648067847821E-01
|
|
7.44984751512217E-01 1.57548835584504E-04 7.46341351371102E-01
|
|
7.49933904588229E-01 2.53629049117601E-01 5.04913038293246E-01
|
|
4.99694210760781E-01 5.01123066732766E-01 -1.14556931262433E-03
|
|
4.96294559526751E-01 7.47936680687398E-01 2.52609584007552E-01
|
|
7.49741393039917E-01 4.98537978701222E-01 2.50173040030745E-01
|
|
7.50102181709040E-01 7.55005723672388E-01 -7.59988347027663E-03
|
|
5.00131209905379E-01 4.97242893777522E-01 4.97066846254893E-01
|
|
5.03971590034236E-01 7.53074482345432E-01 7.46324899753980E-01
|
|
7.49003572577017E-01 5.00973680912855E-01 7.46229221821334E-01
|
|
7.48957713639517E-01 7.50547432708332E-01 5.05313322950087E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.20428E-02 1.04657E-02 (free atoms)
|
|
2.02727972154307E-03 5.97613924214469E-03 1.36754112869247E-04
|
|
-8.57279785523971E-03 -4.27910575921172E-03 -4.16602574432218E-03
|
|
-1.96876727967542E-02 -1.31350405296403E-03 -1.02963745935110E-02
|
|
-7.24728753979914E-03 -5.53705927536460E-04 1.33333541516854E-03
|
|
-8.62954451275749E-03 1.94354197043150E-02 -5.14611364799439E-03
|
|
-4.88700546823434E-03 2.51567338882436E-02 5.81934223109813E-03
|
|
-1.29596060673067E-03 -3.20427783980317E-02 -2.59999668445097E-03
|
|
-8.17954298535412E-03 9.52482006792844E-03 -8.40016150528590E-03
|
|
-4.50876134353975E-03 -9.67491808633171E-03 -1.02843063533065E-02
|
|
-1.21393383836204E-03 1.18994127777554E-03 -1.03215660774278E-03
|
|
3.20342441645408E-03 2.98883981995671E-03 2.90840690163165E-03
|
|
-7.51530276547597E-03 2.84195134559276E-02 1.22380635944866E-02
|
|
7.45191686519005E-03 -6.91909356962138E-03 1.40086916060156E-02
|
|
-9.70350650523454E-04 -5.55777630519611E-04 -6.80520762955608E-03
|
|
-1.73309639650023E-03 -2.03367716755521E-02 -1.13872531754594E-02
|
|
-9.75904926605518E-04 -6.55934889484110E-03 1.28974017786145E-02
|
|
-2.05241860627459E-03 -1.52913119307985E-02 -1.15877218731553E-02
|
|
1.55570009858960E-03 1.29879461451566E-02 -8.82701208872299E-04
|
|
1.35865826988274E-02 -8.79067203295483E-03 1.27865521469058E-02
|
|
7.18704284062880E-03 6.16712508070313E-03 -7.58612942706664E-03
|
|
1.22800700990668E-02 -5.52692507263814E-03 1.48645707048609E-02
|
|
1.76638025849927E-02 2.08312134901513E-02 -5.22816727767653E-03
|
|
9.90936820957460E-03 5.86937127174834E-03 5.75082604558383E-03
|
|
6.60068866112975E-04 -1.33792074360651E-02 -1.16556687078134E-02
|
|
9.53204788555691E-03 -5.06443373424387E-03 1.15418457277859E-03
|
|
1.58595503513719E-02 1.07211859156625E-03 -9.73016423965332E-03
|
|
-1.92847469995879E-03 5.72259669256784E-03 -4.30016385233712E-03
|
|
-5.19878683239899E-03 -1.11374753824618E-02 2.00624930412739E-02
|
|
-4.63407535450636E-03 3.70256384267007E-03 9.32813856243771E-03
|
|
-1.72476483340706E-02 -1.83057603173919E-03 4.83012591819135E-03
|
|
4.29350568963623E-03 -8.20589693641769E-03 1.38478501381202E-02
|
|
1.26820518554096E-03 2.41715998107391E-03 -2.08784242418327E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.59694532329668E-02 -7.65543436918734E-02 -1.75182018585506E-03
|
|
1.09817540525621E-01 5.48153447755022E-02 5.33667897847671E-02
|
|
2.52199088526421E-01 1.68259869184692E-02 1.31896558542876E-01
|
|
9.28377533848270E-02 7.09297293174206E-03 -1.70800266683090E-02
|
|
1.10544465208423E-01 -2.48967726412275E-01 6.59217158308081E-02
|
|
6.26025400480819E-02 -3.22257761108401E-01 -7.45457739803671E-02
|
|
1.66012553722199E-02 4.10467991278787E-01 3.33059575278170E-02
|
|
1.04779945642386E-01 -1.22012945070163E-01 1.07606068882712E-01
|
|
5.77572328107443E-02 1.23935700685909E-01 1.31741964385857E-01
|
|
1.55504924694178E-02 -1.52431477683047E-02 1.32219261451850E-02
|
|
-4.10358667747767E-02 -3.82870380936454E-02 -3.72566924099014E-02
|
|
9.62710284257472E-02 -3.64053967370433E-01 -1.56769594645373E-01
|
|
-9.54590550430845E-02 8.86335886268498E-02 -1.79451339473060E-01
|
|
1.24301918332054E-02 7.11951144695622E-03 8.71747097346133E-02
|
|
2.22009648391680E-02 2.60514045163823E-01 1.45870713177634E-01
|
|
1.25013421098167E-02 8.40252593429145E-02 -1.65215716784051E-01
|
|
2.62914823463775E-02 1.95881705833529E-01 1.48438717195119E-01
|
|
-1.99285182629327E-02 -1.66375590119456E-01 1.13074024856542E-02
|
|
-1.74044124371979E-01 1.12608508742151E-01 -1.63795733001863E-01
|
|
-9.20660187884549E-02 -7.90008722838071E-02 9.71783179607236E-02
|
|
-1.57307697969045E-01 7.07999101804946E-02 -1.90415150729268E-01
|
|
-2.26273311113756E-01 -2.66847844808838E-01 6.69728228270364E-02
|
|
-1.26939006764651E-01 -7.51866459910963E-02 -7.36680816439289E-02
|
|
-8.45548217490721E-03 1.71387647255994E-01 1.49309116147089E-01
|
|
-1.22105533413984E-01 6.48753961356640E-02 -1.47851043772938E-02
|
|
-2.03160840001074E-01 -1.37338391579637E-02 1.24643403909959E-01
|
|
2.47037609064721E-02 -7.33064636317940E-02 5.50850989484386E-02
|
|
6.65964593230310E-02 1.42671059649336E-01 -2.57000535858718E-01
|
|
5.93625052912265E-02 -4.74298428246036E-02 -1.19493454984827E-01
|
|
2.20942375159444E-01 2.34496789665791E-02 -6.18739130120312E-02
|
|
-5.49998078842401E-02 1.05117539755511E-01 -1.77390960269320E-01
|
|
-1.62457084267797E-02 -3.09638193575568E-02 2.67452614537877E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.18892E-03 4.30246E-04 (free atoms)
|
|
2.03437992893282E-04 -3.11967918403432E-04 2.29067346348356E-04
|
|
4.56209488860095E-04 -1.41756378741624E-04 4.85537803680975E-04
|
|
7.34861749401676E-04 -1.98202371891327E-05 1.95547067023411E-04
|
|
1.02962910234695E-04 2.82249171459610E-04 1.46706876672306E-04
|
|
3.78551601494130E-04 -1.18891640291541E-03 1.35423702682507E-04
|
|
9.04577701269268E-05 -1.12182555666018E-03 -2.26906016788111E-04
|
|
1.99105063469757E-04 1.01081326922515E-03 4.31590592749572E-04
|
|
1.90091865254684E-04 -2.14727368642391E-04 4.79473519743575E-04
|
|
-7.02591586998086E-05 2.33821726509303E-04 3.83128294682140E-04
|
|
-5.63255374643175E-05 1.27880231053676E-04 -2.17071896755893E-04
|
|
-1.10512305931239E-04 -3.15120812058138E-04 2.57200258922302E-05
|
|
6.47054890739640E-04 -1.07645877292049E-03 -5.32449987603809E-04
|
|
-1.73946586896701E-04 4.47993910501843E-04 -5.35795884677188E-04
|
|
3.02316176788100E-04 1.54129447556770E-04 3.69093187435011E-04
|
|
4.38101588672432E-06 8.54357742237243E-04 1.05811103326808E-04
|
|
1.69476518323671E-04 2.21889448111031E-04 -4.86950424700436E-04
|
|
-1.06599908912467E-04 5.14202116050476E-04 5.87847967671264E-04
|
|
-1.16876087033166E-04 -2.04002838284404E-04 1.06490155709381E-04
|
|
-5.49754343322043E-04 2.36853809552508E-04 -3.21823977502162E-04
|
|
-1.90882207427219E-04 -1.52124584035413E-04 2.14567966761680E-04
|
|
-4.46730165522073E-04 3.17951022616822E-04 -6.62156530034531E-04
|
|
-7.36633369842580E-04 -7.09496659177274E-04 3.39217500998885E-04
|
|
-6.42453343527355E-04 2.01820165747217E-05 -4.68672877877797E-04
|
|
-8.46683294422579E-06 4.64881188672888E-04 6.29360200118450E-04
|
|
-3.91715941823587E-05 1.43864844566094E-04 -1.46747423695177E-04
|
|
-4.74666915455738E-04 -2.64311210699151E-04 3.34287703829954E-04
|
|
-3.31275603784229E-05 -1.87284928348034E-04 2.21664138151603E-05
|
|
1.30894632894750E-05 6.41233201536096E-04 -9.73545058814653E-04
|
|
1.68079893987662E-05 -3.53185310861588E-04 -3.75737004352428E-04
|
|
5.08760692784015E-04 3.93841186370638E-04 -4.70780332482913E-04
|
|
-1.27642370150889E-04 1.24728515710668E-04 -4.83036668936505E-04
|
|
-1.33516901255033E-04 7.01261306311292E-05 6.80636655079934E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.23273387611826E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.95971E-02
|
|
Relative = 2.70913E-04
|
|
|
|
--- Iteration: ( 3/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.267301681420 -7.227E+01 9.002E-07 3.474E-02
|
|
ETOT 2 -72.267388190682 -8.651E-05 4.090E-08 1.679E-02
|
|
ETOT 3 -72.267434862463 -4.667E-05 3.114E-08 1.277E-03
|
|
ETOT 4 -72.267437849568 -2.987E-06 1.810E-10 2.204E-05
|
|
|
|
At SCF step 4 vres2 = 2.20E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.54992178E-03 sigma(3 2)= -1.11812629E-05
|
|
sigma(2 2)= -3.54382577E-03 sigma(3 1)= 3.75318956E-06
|
|
sigma(3 3)= -3.53965715E-03 sigma(2 1)= 7.63239044E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.987E-06, res2: 2.204E-05, residm: 1.810E-10, diffor: null, }
|
|
etotal : -7.22674378E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.01824326E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.54992178E-03, 7.63239044E-06, 3.75318956E-06, ]
|
|
- [ 7.63239044E-06, -3.54382577E-03, -1.11812629E-05, ]
|
|
- [ 3.75318956E-06, -1.11812629E-05, -3.53965715E-03, ]
|
|
pressure_GPa: 1.0428E+02
|
|
xred :
|
|
- [ 3.2824E-03, -4.8860E-03, 3.6610E-03, Al]
|
|
- [ 7.1477E-03, 2.4767E-01, 2.5769E-01, Al]
|
|
- [ 2.6142E-01, -3.3791E-04, 2.5296E-01, Al]
|
|
- [ 2.5153E-01, 2.5450E-01, 2.3650E-03, Al]
|
|
- [ 5.9064E-03, -1.8675E-02, 5.0208E-01, Al]
|
|
- [ 1.3655E-03, 2.3249E-01, 7.4647E-01, Al]
|
|
- [ 2.5316E-01, 1.5625E-02, 7.5685E-01, Al]
|
|
- [ 2.5290E-01, 2.4672E-01, 5.0752E-01, Al]
|
|
- [ -1.1954E-03, 5.0358E-01, 5.9526E-03, Al]
|
|
- [ -9.1938E-04, 7.5206E-01, 2.4652E-01, Al]
|
|
- [ 2.4829E-01, 4.9502E-01, 2.5046E-01, Al]
|
|
- [ 2.6021E-01, 7.3327E-01, -8.3060E-03, Al]
|
|
- [ -2.6574E-03, 5.0704E-01, 4.9167E-01, Al]
|
|
- [ 4.8131E-03, 7.5245E-01, 7.5578E-01, Al]
|
|
- [ 2.5004E-01, 5.1332E-01, 7.5151E-01, Al]
|
|
- [ 2.5269E-01, 7.5344E-01, 4.9243E-01, Al]
|
|
- [ 4.9826E-01, 7.9650E-03, 9.2014E-03, Al]
|
|
- [ 4.9816E-01, 2.4695E-01, 2.5169E-01, Al]
|
|
- [ 7.4144E-01, 3.6405E-03, 2.4507E-01, Al]
|
|
- [ 7.4707E-01, 2.4767E-01, 3.3041E-03, Al]
|
|
- [ 4.9306E-01, 4.9888E-03, 4.8966E-01, Al]
|
|
- [ 4.8852E-01, 2.3901E-01, 7.5533E-01, Al]
|
|
- [ 7.3990E-01, 4.1765E-04, 7.4261E-01, Al]
|
|
- [ 7.4988E-01, 2.5721E-01, 5.0986E-01, Al]
|
|
- [ 4.9953E-01, 5.0222E-01, -2.3252E-03, Al]
|
|
- [ 4.9268E-01, 7.4580E-01, 2.5518E-01, Al]
|
|
- [ 7.4944E-01, 4.9710E-01, 2.5028E-01, Al]
|
|
- [ 7.5012E-01, 7.6006E-01, -1.5224E-02, Al]
|
|
- [ 5.0019E-01, 4.9442E-01, 4.9415E-01, Al]
|
|
- [ 5.0785E-01, 7.5626E-01, 7.4256E-01, Al]
|
|
- [ 7.4803E-01, 5.0186E-01, 7.4251E-01, Al]
|
|
- [ 7.4789E-01, 7.5116E-01, 5.1053E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.29926927E-03, 1.33383808E-02, 7.60742069E-04, ]
|
|
- [ -1.74885359E-02, -8.66242870E-03, -7.91518890E-03, ]
|
|
- [ -4.32558131E-02, -1.54642004E-03, -2.06750178E-02, ]
|
|
- [ -1.46767381E-02, -9.43411852E-04, 2.54285545E-03, ]
|
|
- [ -1.62487196E-02, 3.97222385E-02, -9.26310893E-03, ]
|
|
- [ -1.29533406E-02, 4.64726536E-02, 1.11108587E-02, ]
|
|
- [ -6.18506695E-03, -6.89722932E-02, -4.54120743E-03, ]
|
|
- [ -1.63890427E-02, 1.93844055E-02, -1.79029244E-02, ]
|
|
- [ -8.27831423E-03, -1.76391220E-02, -1.92557533E-02, ]
|
|
- [ -2.18787132E-03, 1.75305159E-03, -1.66135880E-03, ]
|
|
- [ 6.90815037E-03, 7.50557172E-03, 5.84487986E-03, ]
|
|
- [ -1.59437302E-02, 5.97615314E-02, 2.82257612E-02, ]
|
|
- [ 1.38476936E-02, -1.25119435E-02, 2.64238719E-02, ]
|
|
- [ -1.97397947E-03, -1.38613780E-03, -1.27817373E-02, ]
|
|
- [ -1.40604696E-03, -4.36657423E-02, -2.68178690E-02, ]
|
|
- [ -1.33701763E-03, -1.58146239E-02, 2.53909598E-02, ]
|
|
- [ -3.89760092E-03, -3.08004866E-02, -2.52254792E-02, ]
|
|
- [ 3.26852701E-03, 2.76723403E-02, -2.05760413E-03, ]
|
|
- [ 2.83445243E-02, -1.81658567E-02, 2.48365266E-02, ]
|
|
- [ 1.40109086E-02, 1.21980555E-02, -1.52695053E-02, ]
|
|
- [ 2.71598303E-02, -1.22564582E-02, 3.34660697E-02, ]
|
|
- [ 4.05088894E-02, 4.50844893E-02, -1.06314230E-02, ]
|
|
- [ 2.03633576E-02, 1.50402909E-02, 1.03754007E-02, ]
|
|
- [ 3.64821761E-04, -2.56947274E-02, -2.40644838E-02, ]
|
|
- [ 2.08749320E-02, -1.20454872E-02, 2.19196008E-03, ]
|
|
- [ 3.09755767E-02, 1.80551523E-03, -1.97997502E-02, ]
|
|
- [ -3.98192363E-03, 9.62928896E-03, -7.39809783E-03, ]
|
|
- [ -9.45686684E-03, -2.15815748E-02, 3.89484625E-02, ]
|
|
- [ -9.07903025E-03, 8.57967516E-03, 1.84760009E-02, ]
|
|
- [ -3.85048203E-02, -6.38751706E-03, 1.10970879E-02, ]
|
|
- [ 8.02090058E-03, -1.38466492E-02, 2.88975927E-02, ]
|
|
- [ 4.29707714E-03, 3.97339211E-03, -4.33285208E-02, ]
|
|
force_length_stats: {min: 3.25884702E-03, max: 6.93978015E-02, mean: 3.40781345E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29563088
|
|
2 2.00000 1.25451269
|
|
3 2.00000 1.31352245
|
|
4 2.00000 1.36255714
|
|
5 2.00000 1.24054411
|
|
6 2.00000 1.20442213
|
|
7 2.00000 1.30432749
|
|
8 2.00000 1.29688629
|
|
9 2.00000 1.31148618
|
|
10 2.00000 1.30699033
|
|
11 2.00000 1.32689640
|
|
12 2.00000 1.30470376
|
|
13 2.00000 1.27171309
|
|
14 2.00000 1.32092461
|
|
15 2.00000 1.26973237
|
|
16 2.00000 1.31179697
|
|
17 2.00000 1.34261056
|
|
18 2.00000 1.39643904
|
|
19 2.00000 1.27306489
|
|
20 2.00000 1.31437640
|
|
21 2.00000 1.33596580
|
|
22 2.00000 1.30989786
|
|
23 2.00000 1.32383316
|
|
24 2.00000 1.28026875
|
|
25 2.00000 1.30184904
|
|
26 2.00000 1.30847689
|
|
27 2.00000 1.26674132
|
|
28 2.00000 1.31382854
|
|
29 2.00000 1.32123460
|
|
30 2.00000 1.33502447
|
|
31 2.00000 1.28860380
|
|
32 2.00000 1.27756936
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.20470982086032E-02 -6.25890379446821E-02 4.68979696294218E-02
|
|
9.15623376773293E-02 3.17260530104456E+00 3.30097965257319E+00
|
|
3.34876598864516E+00 -4.32858336705059E-03 3.24036969477565E+00
|
|
3.22206011486342E+00 3.26013592915478E+00 3.02950156847342E-02
|
|
7.56609364019823E-02 -2.39222695826755E-01 6.43163888995236E+00
|
|
1.74922805432604E-02 2.97819459479514E+00 9.56228289214897E+00
|
|
3.24296942922969E+00 2.00159118302860E-01 9.69526716597613E+00
|
|
3.23969371846141E+00 3.16054536697315E+00 6.50135829892498E+00
|
|
-1.53133917899608E-02 6.45083032255450E+00 7.62532447422344E-02
|
|
-1.17772329237023E-02 9.63391307119973E+00 3.15787021559713E+00
|
|
3.18055423379196E+00 6.34114460986074E+00 3.20836741862940E+00
|
|
3.33333118249754E+00 9.39315563517516E+00 -1.06399696140239E-01
|
|
-3.40415487549844E-02 6.49522525449412E+00 6.29828392649184E+00
|
|
6.16552002992452E-02 9.63892088664335E+00 9.68160503389272E+00
|
|
3.20303598149534E+00 6.57558111377712E+00 9.62678192984254E+00
|
|
3.23697368152620E+00 9.65153677073350E+00 6.30804710416881E+00
|
|
6.38276173907569E+00 1.02031033733137E-01 1.17869934673896E-01
|
|
6.38140947696304E+00 3.16345991091670E+00 3.22410541318993E+00
|
|
9.49784009862158E+00 4.66346032336225E-02 3.13931061770325E+00
|
|
9.56993816625545E+00 3.17265627014154E+00 4.23251883060577E-02
|
|
6.31614819675102E+00 6.39066573384252E-02 6.27260722756890E+00
|
|
6.25795063276029E+00 3.06166178050713E+00 9.67582012651739E+00
|
|
9.47810821457699E+00 5.35004651990530E-03 9.51280066243945E+00
|
|
9.60590486987355E+00 3.29483711077461E+00 6.53134963484740E+00
|
|
6.39896738323401E+00 6.43338302005306E+00 -2.97860053245994E-02
|
|
6.31117644267443E+00 9.55364217259495E+00 3.26887520269341E+00
|
|
9.60032071506591E+00 6.36786965803708E+00 3.20614121197558E+00
|
|
9.60909709597273E+00 9.73638673601599E+00 -1.95025100465797E-01
|
|
6.40747537971938E+00 6.33350464878072E+00 6.33006024261070E+00
|
|
6.50551082007506E+00 9.68770326265107E+00 9.51217798628013E+00
|
|
9.58227594607931E+00 6.42881422962604E+00 9.51154554843818E+00
|
|
9.58044481212911E+00 9.62235120150581E+00 6.53992335165627E+00
|
|
Reduced coordinates (xred)
|
|
3.28236519973483E-03 -4.88595143986589E-03 3.66104368691817E-03
|
|
7.14772347207879E-03 2.47666299847351E-01 2.57687716828508E-01
|
|
2.61418109964493E-01 -3.37906586030491E-04 2.52956260325968E-01
|
|
2.51526941051008E-01 2.54499291893426E-01 2.36495048280517E-03
|
|
5.90639628430775E-03 -1.86746835149692E-02 5.02079538637968E-01
|
|
1.36551760681189E-03 2.32489820046459E-01 7.46470171127944E-01
|
|
2.53159206028859E-01 1.56252239112303E-02 7.56851457140994E-01
|
|
2.52903490902530E-01 2.46724853003369E-01 5.07522115450818E-01
|
|
-1.19542480795947E-03 5.03577698872326E-01 5.95263424997926E-03
|
|
-9.19378058056385E-04 7.52061910320041E-01 2.46516019952937E-01
|
|
2.48286825432627E-01 4.95015192026599E-01 2.50458034241171E-01
|
|
2.60213207064601E-01 7.33267418827101E-01 -8.30598720844954E-03
|
|
-2.65741988719629E-03 5.07043345393764E-01 4.91669315104750E-01
|
|
4.81305232624865E-03 7.52452840487381E-01 7.55784936291391E-01
|
|
2.50041840866147E-01 5.13316246196496E-01 7.51505224812064E-01
|
|
2.52691153905246E-01 7.53437687020570E-01 4.92431467928869E-01
|
|
4.98263992121444E-01 7.96495189173588E-03 9.20140005260700E-03
|
|
4.98158429114991E-01 2.46952373998181E-01 2.51686605245116E-01
|
|
7.41439508089117E-01 3.64048424930699E-03 2.45067183271136E-01
|
|
7.47067772541409E-01 2.47670278699574E-01 3.30407402857593E-03
|
|
4.93063871721391E-01 4.98881009667644E-03 4.89664888959321E-01
|
|
4.88520736359117E-01 2.39005603474405E-01 7.55333343209788E-01
|
|
7.39899158046604E-01 4.17646098353263E-04 7.42607389729855E-01
|
|
7.49875477741885E-01 2.57208205368822E-01 5.09863359472865E-01
|
|
4.99529069729431E-01 5.02215692431933E-01 -2.32521509169394E-03
|
|
4.92675756649058E-01 7.45795641888755E-01 2.55181514652100E-01
|
|
7.49439556211234E-01 4.97101456521240E-01 2.50284247617142E-01
|
|
7.50124675719963E-01 7.60061415770178E-01 -1.52244418786727E-02
|
|
5.00193238073332E-01 4.94418786009424E-01 4.94149901843146E-01
|
|
5.07846277913744E-01 7.56260988497351E-01 7.42558781130377E-01
|
|
7.48030909139681E-01 5.01859034318973E-01 7.42509410494784E-01
|
|
7.47887963476121E-01 7.51159344379845E-01 5.10532658208921E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.89723E-02 2.17467E-02 (free atoms)
|
|
4.29926926996470E-03 1.33383808243559E-02 7.60742068676167E-04
|
|
-1.74885359252470E-02 -8.66242869893213E-03 -7.91518889705095E-03
|
|
-4.32558130901401E-02 -1.54642004338210E-03 -2.06750178033536E-02
|
|
-1.46767381121780E-02 -9.43411851531470E-04 2.54285544831477E-03
|
|
-1.62487195553946E-02 3.97222384540263E-02 -9.26310893036357E-03
|
|
-1.29533406433387E-02 4.64726536073429E-02 1.11108586557678E-02
|
|
-6.18506694954303E-03 -6.89722932202400E-02 -4.54120743385899E-03
|
|
-1.63890426712185E-02 1.93844054840971E-02 -1.79029243615136E-02
|
|
-8.27831423197123E-03 -1.76391219502580E-02 -1.92557532992711E-02
|
|
-2.18787131982968E-03 1.75305159424733E-03 -1.66135880238252E-03
|
|
6.90815036920284E-03 7.50557172288240E-03 5.84487985965162E-03
|
|
-1.59437302187864E-02 5.97615314419028E-02 2.82257612296376E-02
|
|
1.38476936251797E-02 -1.25119435191739E-02 2.64238719252327E-02
|
|
-1.97397946719988E-03 -1.38613779771919E-03 -1.27817373346123E-02
|
|
-1.40604696449523E-03 -4.36657422845279E-02 -2.68178689521068E-02
|
|
-1.33701762635004E-03 -1.58146239357085E-02 2.53909597623151E-02
|
|
-3.89760091817100E-03 -3.08004865695533E-02 -2.52254792143601E-02
|
|
3.26852701159288E-03 2.76723402576311E-02 -2.05760413405333E-03
|
|
2.83445243083199E-02 -1.81658567201080E-02 2.48365265968447E-02
|
|
1.40109085842637E-02 1.21980554914972E-02 -1.52695052933554E-02
|
|
2.71598303345616E-02 -1.22564582312348E-02 3.34660696881136E-02
|
|
4.05088893547587E-02 4.50844892969927E-02 -1.06314229522876E-02
|
|
2.03633575968536E-02 1.50402908809882E-02 1.03754006639711E-02
|
|
3.64821760875247E-04 -2.56947274192045E-02 -2.40644838279638E-02
|
|
2.08749320477064E-02 -1.20454872421310E-02 2.19196007837921E-03
|
|
3.09755767480927E-02 1.80551522827334E-03 -1.97997501601220E-02
|
|
-3.98192363345732E-03 9.62928895593501E-03 -7.39809782782266E-03
|
|
-9.45686684187230E-03 -2.15815748067277E-02 3.89484625369013E-02
|
|
-9.07903025060916E-03 8.57967515821273E-03 1.84760009457044E-02
|
|
-3.85048203206196E-02 -6.38751706341379E-03 1.10970878563116E-02
|
|
8.02090058405649E-03 -1.38466491514614E-02 2.88975926653192E-02
|
|
4.29707714499321E-03 3.97339210692261E-03 -4.33285207566625E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-5.50736393482478E-02 -1.70864658359999E-01 -9.74510589974170E-03
|
|
2.24028145202414E-01 1.10965711633321E-01 1.01393569771223E-01
|
|
5.54106965684695E-01 1.98096407557248E-02 2.64846978060960E-01
|
|
1.88009015217000E-01 1.20851058181181E-02 -3.25739782929122E-02
|
|
2.08146097504604E-01 -5.08841874596077E-01 1.18660425397957E-01
|
|
1.65932293641169E-01 -5.95314692710063E-01 -1.42330099380385E-01
|
|
7.92307076236462E-02 8.83535076151274E-01 5.81728672277336E-02
|
|
2.09943636618309E-01 -2.48314234251284E-01 2.29336461070989E-01
|
|
1.06045205311551E-01 2.25957152182805E-01 2.46666199763663E-01
|
|
2.80266316070182E-02 -2.24565909223083E-02 2.12820062585201E-02
|
|
-8.84934062294884E-02 -9.61463737701236E-02 -7.48729110021373E-02
|
|
2.04239184102654E-01 -7.65545217770775E-01 -3.61572001351657E-01
|
|
-1.77388955338552E-01 1.60277996480618E-01 -3.38489799362231E-01
|
|
2.52866769748304E-02 1.77564251887828E-02 1.63734055256384E-01
|
|
1.80114616151839E-02 5.59358158664802E-01 3.43536901276489E-01
|
|
1.71271957935440E-02 2.02585332616426E-01 -3.25258194555256E-01
|
|
4.99282677617705E-02 3.94554232955978E-01 3.23138388735953E-01
|
|
-4.18698310185047E-02 -3.54482678700254E-01 2.63579089572232E-02
|
|
-3.63093356389578E-01 2.32704624584583E-01 -3.18155905705581E-01
|
|
-1.79479738964419E-01 -1.56257090846079E-01 1.95602362807882E-01
|
|
-3.47917426585735E-01 1.57005229942117E-01 -4.28700352704736E-01
|
|
-5.18918872634458E-01 -5.77532307894477E-01 1.36188528018804E-01
|
|
-2.60854610815694E-01 -1.92666126185459E-01 -1.32908882505469E-01
|
|
-4.67336675681191E-03 3.29149458240010E-01 3.08266037836216E-01
|
|
-2.67407879531119E-01 1.54302691571698E-01 -2.80790086040376E-02
|
|
-3.96797138143068E-01 -2.31286500741814E-02 2.53634799551163E-01
|
|
5.10084417445883E-02 -1.23351191525527E-01 9.47696331744083E-02
|
|
1.21142464244384E-01 2.76459973274182E-01 -4.98929805097706E-01
|
|
1.16302377510303E-01 -1.09905638776705E-01 -2.36677572114474E-01
|
|
4.93246748307137E-01 8.18240935823307E-02 -1.42153695439352E-01
|
|
-1.02747736481764E-01 1.77375575630220E-01 -3.70178162042740E-01
|
|
-5.50455582273631E-02 -5.08991528896786E-02 5.55038350892846E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.19609E-03 4.30246E-04 (free atoms)
|
|
2.10169789326837E-04 -3.12950389151182E-04 2.34440895779619E-04
|
|
4.57817350387384E-04 -1.49394283563544E-04 4.92346468193119E-04
|
|
7.31407622089711E-04 -2.16235006438016E-05 1.89428126308048E-04
|
|
9.78638081212468E-05 2.88127750956127E-04 1.51429198347763E-04
|
|
3.78327060838328E-04 -1.19609434465067E-03 1.33226467978770E-04
|
|
8.74996954039184E-05 -1.12158848590942E-03 -2.26106495799297E-04
|
|
2.02321097019557E-04 1.00096030960061E-03 4.38776924707310E-04
|
|
1.86024685320821E-04 -2.09839854081790E-04 4.81790333663013E-04
|
|
-7.64998507834472E-05 2.29216104636493E-04 3.81306954768140E-04
|
|
-5.88603625293358E-05 1.32025040464308E-04 -2.23092007096340E-04
|
|
-1.09743343128982E-04 -3.19246659365261E-04 2.92978569144556E-05
|
|
6.54109786141245E-04 -1.07183071483790E-03 -5.32031126315071E-04
|
|
-1.70258688838536E-04 4.51114346882896E-04 -5.33632971112297E-04
|
|
3.08224817071048E-04 1.57079050094352E-04 3.70528227678315E-04
|
|
2.69921372342079E-06 8.52966113103195E-04 9.65205759124039E-05
|
|
1.72344751322725E-04 2.20214477559482E-04 -4.84814220810325E-04
|
|
-1.11145330078155E-04 5.10227194908769E-04 5.89363281467956E-04
|
|
-1.17946595284857E-04 -1.95309739747578E-04 1.08015344492579E-04
|
|
-5.48344301901442E-04 2.33226568794017E-04 -3.16029498691883E-04
|
|
-1.87853523454681E-04 -1.49259122155222E-04 2.11670053744950E-04
|
|
-4.44309873512304E-04 3.19532010281297E-04 -6.62000323424851E-04
|
|
-7.35300545712820E-04 -7.04287356690765E-04 3.41591475316665E-04
|
|
-6.46941672525396E-04 2.66776094979087E-05 -4.73466862290381E-04
|
|
-7.98159815168635E-06 4.61745477114206E-04 6.31753992494723E-04
|
|
-3.02661515558175E-05 1.41944420777193E-04 -1.48913148493216E-04
|
|
-4.69204613389901E-04 -2.69246996621432E-04 3.31920379247576E-04
|
|
-3.58670853168518E-05 -1.85679729365090E-04 1.82516271971430E-05
|
|
8.04340381211680E-06 6.44431000356403E-04 -9.75158206970900E-04
|
|
1.24274679153498E-05 -3.57446918991416E-04 -3.74729894917809E-04
|
|
5.02650067062068E-04 4.00956239156086E-04 -4.76569069863853E-04
|
|
-1.26143953129011E-04 1.19141061739257E-04 -4.79833893050261E-04
|
|
-1.35263126262553E-04 7.42133198524718E-05 6.74719534623938E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.22674378495678E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 5.99009E-02
|
|
Relative = 8.28535E-04
|
|
|
|
--- Iteration: ( 4/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.165770743323 -7.217E+01 2.043E-08 1.369E-01
|
|
ETOT 2 -72.166159020812 -3.883E-04 1.243E-09 5.115E-02
|
|
ETOT 3 -72.166317955065 -1.589E-04 1.223E-09 3.461E-03
|
|
ETOT 4 -72.166326083954 -8.129E-06 3.518E-11 4.139E-05
|
|
|
|
At SCF step 4 vres2 = 4.14E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.65174492E-03 sigma(3 2)= -2.30667936E-05
|
|
sigma(2 2)= -3.63240361E-03 sigma(3 1)= 6.94267025E-06
|
|
sigma(3 3)= -3.62722968E-03 sigma(2 1)= 1.58170298E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -8.129E-06, res2: 4.139E-05, residm: 3.518E-11, diffor: null, }
|
|
etotal : -7.21663261E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.02526824E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.65174492E-03, 1.58170298E-05, 6.94267025E-06, ]
|
|
- [ 1.58170298E-05, -3.63240361E-03, -2.30667936E-05, ]
|
|
- [ 6.94267025E-06, -2.30667936E-05, -3.62722968E-03, ]
|
|
pressure_GPa: 1.0701E+02
|
|
xred :
|
|
- [ 5.2112E-03, -7.3508E-03, 5.7268E-03, Al]
|
|
- [ 1.0789E-02, 2.4618E-01, 2.6183E-01, Al]
|
|
- [ 2.6693E-01, -5.6443E-04, 2.5418E-01, Al]
|
|
- [ 2.5208E-01, 2.5700E-01, 3.7443E-03, Al]
|
|
- [ 8.8717E-03, -2.8312E-02, 5.0305E-01, Al]
|
|
- [ 1.8731E-03, 2.2367E-01, 7.4473E-01, Al]
|
|
- [ 2.5482E-01, 2.2958E-02, 7.6059E-01, Al]
|
|
- [ 2.5419E-01, 2.4529E-01, 5.1137E-01, Al]
|
|
- [ -2.0423E-03, 5.0521E-01, 8.8795E-03, Al]
|
|
- [ -1.4816E-03, 7.5326E-01, 2.4453E-01, Al]
|
|
- [ 2.4747E-01, 4.9237E-01, 2.5084E-01, Al]
|
|
- [ 2.6561E-01, 7.2513E-01, -1.2386E-02, Al]
|
|
- [ -3.8519E-03, 5.1072E-01, 4.8756E-01, Al]
|
|
- [ 7.4695E-03, 7.5380E-01, 7.5876E-01, Al]
|
|
- [ 2.5003E-01, 5.1988E-01, 7.5180E-01, Al]
|
|
- [ 2.5417E-01, 7.5504E-01, 4.8872E-01, Al]
|
|
- [ 4.9721E-01, 1.1784E-02, 1.3839E-02, Al]
|
|
- [ 4.9719E-01, 2.4582E-01, 2.5259E-01, Al]
|
|
- [ 7.3723E-01, 5.3025E-03, 2.4283E-01, Al]
|
|
- [ 7.4572E-01, 2.4662E-01, 4.8362E-03, Al]
|
|
- [ 4.8973E-01, 7.5332E-03, 4.8456E-01, Al]
|
|
- [ 4.8291E-01, 2.3377E-01, 7.5810E-01, Al]
|
|
- [ 7.3466E-01, 9.5277E-04, 7.3869E-01, Al]
|
|
- [ 7.4982E-01, 2.6070E-01, 5.1489E-01, Al]
|
|
- [ 4.9969E-01, 5.0321E-01, -3.5820E-03, Al]
|
|
- [ 4.8922E-01, 7.4348E-01, 2.5767E-01, Al]
|
|
- [ 7.4904E-01, 4.9569E-01, 2.5028E-01, Al]
|
|
- [ 7.4999E-01, 7.6525E-01, -2.2936E-02, Al]
|
|
- [ 5.0011E-01, 4.9147E-01, 4.9126E-01, Al]
|
|
- [ 5.1145E-01, 7.5965E-01, 7.3861E-01, Al]
|
|
- [ 7.4710E-01, 5.0260E-01, 7.3891E-01, Al]
|
|
- [ 7.4679E-01, 7.5190E-01, 5.1553E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.49841455E-03, 2.20010750E-02, 1.21116229E-03, ]
|
|
- [ -2.67970466E-02, -1.27111559E-02, -1.12701245E-02, ]
|
|
- [ -7.03365616E-02, -1.24998955E-03, -3.14945874E-02, ]
|
|
- [ -2.17624802E-02, -1.29965168E-03, 3.36991731E-03, ]
|
|
- [ -2.37417895E-02, 6.10726818E-02, -1.23896649E-02, ]
|
|
- [ -2.38780258E-02, 6.43482675E-02, 1.57108029E-02, ]
|
|
- [ -1.57653610E-02, -1.10823681E-01, -5.94596560E-03, ]
|
|
- [ -2.43000902E-02, 2.90505532E-02, -2.82836067E-02, ]
|
|
- [ -1.08241475E-02, -2.38671505E-02, -2.74053158E-02, ]
|
|
- [ -2.88212495E-03, 1.00996769E-03, -1.59741130E-03, ]
|
|
- [ 1.08070280E-02, 1.37312188E-02, 8.47715403E-03, ]
|
|
- [ -2.61747763E-02, 9.41119446E-02, 4.92478432E-02, ]
|
|
- [ 1.88172322E-02, -1.67974806E-02, 3.74543893E-02, ]
|
|
- [ -3.51618084E-03, -2.44743559E-03, -1.75950934E-02, ]
|
|
- [ 7.96710582E-05, -7.03125579E-02, -4.66715329E-02, ]
|
|
- [ -1.14068905E-03, -2.71887702E-02, 3.74465883E-02, ]
|
|
- [ -5.33552385E-03, -4.57385942E-02, -4.10711759E-02, ]
|
|
- [ 5.19542889E-03, 4.34008010E-02, -3.79253161E-03, ]
|
|
- [ 4.39157968E-02, -2.76580886E-02, 3.62468647E-02, ]
|
|
- [ 2.02547386E-02, 1.76732147E-02, -2.27838937E-02, ]
|
|
- [ 4.44130496E-02, -1.98349199E-02, 5.58239341E-02, ]
|
|
- [ 6.95493567E-02, 7.33633447E-02, -1.61521104E-02, ]
|
|
- [ 3.15716743E-02, 2.71304816E-02, 1.42877766E-02, ]
|
|
- [ -3.69949033E-04, -3.74381557E-02, -3.76746654E-02, ]
|
|
- [ 3.38731089E-02, -2.12984987E-02, 3.31569820E-03, ]
|
|
- [ 4.56353703E-02, 2.28328214E-03, -3.05407244E-02, ]
|
|
- [ -5.84910138E-03, 1.21924912E-02, -9.16293617E-03, ]
|
|
- [ -1.26023247E-02, -3.14287624E-02, 5.67702705E-02, ]
|
|
- [ -1.28718858E-02, 1.45548684E-02, 2.75842133E-02, ]
|
|
- [ -6.36021669E-02, -1.36913512E-02, 1.90061433E-02, ]
|
|
- [ 1.13479874E-02, -1.63677660E-02, 4.48656992E-02, ]
|
|
- [ 9.79136800E-03, 4.22981718E-03, -6.69871172E-02, ]
|
|
force_length_stats: {min: 3.44650574E-03, max: 1.12097232E-01, mean: 5.27523776E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.30199138
|
|
2 2.00000 1.23787143
|
|
3 2.00000 1.31303579
|
|
4 2.00000 1.31403202
|
|
5 2.00000 1.28399899
|
|
6 2.00000 1.18419751
|
|
7 2.00000 1.34930106
|
|
8 2.00000 1.32551827
|
|
9 2.00000 1.25161669
|
|
10 2.00000 1.32838796
|
|
11 2.00000 1.30890598
|
|
12 2.00000 1.36341378
|
|
13 2.00000 1.26391803
|
|
14 2.00000 1.30087772
|
|
15 2.00000 1.19443561
|
|
16 2.00000 1.34490380
|
|
17 2.00000 1.35065908
|
|
18 2.00000 1.42790065
|
|
19 2.00000 1.29998304
|
|
20 2.00000 1.29006716
|
|
21 2.00000 1.37092240
|
|
22 2.00000 1.34531142
|
|
23 2.00000 1.34002324
|
|
24 2.00000 1.29237157
|
|
25 2.00000 1.32865277
|
|
26 2.00000 1.34615871
|
|
27 2.00000 1.27108971
|
|
28 2.00000 1.31126232
|
|
29 2.00000 1.35579994
|
|
30 2.00000 1.35530090
|
|
31 2.00000 1.26640322
|
|
32 2.00000 1.28569131
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
6.67551787445269E-02 -9.41634880948382E-02 7.33608393659817E-02
|
|
1.38202957189374E-01 3.15352857973789E+00 3.35402666418112E+00
|
|
3.41934252554503E+00 -7.23030561012426E-03 3.25604583809627E+00
|
|
3.22909086134755E+00 3.29217750081519E+00 4.79649279997380E-02
|
|
1.13646696343488E-01 -3.62680632618107E-01 6.44402395820875E+00
|
|
2.39939622529544E-02 2.86517234656604E+00 9.53995342038152E+00
|
|
3.26419068015480E+00 2.94089912704610E-01 9.74320284417919E+00
|
|
3.25613940237881E+00 3.14221891202795E+00 6.55061799339950E+00
|
|
-2.61612983711083E-02 6.47168392222517E+00 1.13746361582888E-01
|
|
-1.89793003621501E-02 9.64922306843525E+00 3.13238710827377E+00
|
|
3.17008172806214E+00 6.30728563548147E+00 3.21322455609647E+00
|
|
3.40242818469278E+00 9.28890937488104E+00 -1.58661926538680E-01
|
|
-4.93426536673694E-02 6.54236031423554E+00 6.24565800729196E+00
|
|
9.56836693178969E-02 9.65617479820395E+00 9.71966018076869E+00
|
|
3.20284391572291E+00 6.65962633451400E+00 9.63061042948376E+00
|
|
3.25590228892447E+00 9.67212071900652E+00 6.26054956360683E+00
|
|
6.36923895625012E+00 1.50956288802928E-01 1.77272345007162E-01
|
|
6.36905657988443E+00 3.14891752239312E+00 3.23567849610377E+00
|
|
9.44392611049558E+00 6.79253654990670E-02 3.11060665672223E+00
|
|
9.55266922889507E+00 3.15921359494342E+00 6.19514766935718E-02
|
|
6.27349904215819E+00 9.65000261247589E-02 6.20718463855220E+00
|
|
6.18612465409347E+00 2.99464420332533E+00 9.71126646782903E+00
|
|
9.41102573705295E+00 1.22049736082798E-02 9.46257286582227E+00
|
|
9.60516204460422E+00 3.33962920718216E+00 6.59574442276173E+00
|
|
6.40109288000604E+00 6.44616233656252E+00 -4.58853401639013E-02
|
|
6.26695195770722E+00 9.52395949281876E+00 3.30077773284760E+00
|
|
9.59523413474429E+00 6.34974647601766E+00 3.20612775121926E+00
|
|
9.60739946474979E+00 9.80278992357774E+00 -2.93805780770149E-01
|
|
6.40641338332747E+00 6.29567180160035E+00 6.29303075670235E+00
|
|
6.55172565965112E+00 9.73109210006713E+00 9.46165226058999E+00
|
|
9.57032438780721E+00 6.43829927688758E+00 9.46546014205441E+00
|
|
9.56633698029678E+00 9.63179041807771E+00 6.60399434165074E+00
|
|
Reduced coordinates (xred)
|
|
5.21117710730109E-03 -7.35077971076021E-03 5.72684148056063E-03
|
|
1.07886773762197E-02 2.46177094436994E-01 2.61828779405240E-01
|
|
2.66927597622563E-01 -5.64426667457007E-04 2.54180002973948E-01
|
|
2.52075789332361E-01 2.57000585543731E-01 3.74433473846510E-03
|
|
8.87171712283281E-03 -2.83123054346688E-02 5.03046366761027E-01
|
|
1.87306496900502E-03 2.23666849849027E-01 7.44727042964989E-01
|
|
2.54815822026136E-01 2.29578386186268E-02 7.60593508522966E-01
|
|
2.54187306977269E-01 2.45294216395624E-01 5.11367524855543E-01
|
|
-2.04225592280315E-03 5.05205614537484E-01 8.87949739132615E-03
|
|
-1.48160034052694E-03 7.53257070135460E-01 2.44526706344557E-01
|
|
2.47469299614531E-01 4.92372024627750E-01 2.50837201881068E-01
|
|
2.65607196307008E-01 7.25129537461440E-01 -1.23857866150414E-02
|
|
-3.85188553219121E-03 5.10722897286147E-01 4.87561124691020E-01
|
|
7.46945115674449E-03 7.53799750054953E-01 7.58755673752434E-01
|
|
2.50026847441289E-01 5.19877153357845E-01 7.51804092855875E-01
|
|
2.54168796949607E-01 7.55044552615653E-01 4.88723619329183E-01
|
|
4.97208349434045E-01 1.17842536145924E-02 1.38385905548136E-02
|
|
4.97194112403156E-01 2.45817136798838E-01 2.52590046534252E-01
|
|
7.37230765846649E-01 5.30252658072342E-03 2.42826436902594E-01
|
|
7.45719689999615E-01 2.46620889535005E-01 4.83618085039593E-03
|
|
4.89734507584558E-01 7.53317924471186E-03 4.84557739153177E-01
|
|
4.82913712263346E-01 2.33773942492219E-01 7.58100426840673E-01
|
|
7.34662430683290E-01 9.52769212199828E-04 7.38686406387375E-01
|
|
7.49817489820782E-01 2.60704856142245E-01 5.14890275000915E-01
|
|
4.99694994535991E-01 5.03213297155544E-01 -3.58199376767380E-03
|
|
4.89223415902203E-01 7.43478492803962E-01 2.57671954164528E-01
|
|
7.49042477341475E-01 4.95686688213713E-01 2.50283196816492E-01
|
|
7.49992151814972E-01 7.65245115033391E-01 -2.29356581397462E-02
|
|
5.00110334373729E-01 4.91465402154594E-01 4.91259231592689E-01
|
|
5.11453993727644E-01 7.59648095243336E-01 7.38614540249023E-01
|
|
7.47097922545449E-01 5.02599475166868E-01 7.38911798755224E-01
|
|
7.46786649515751E-01 7.51896207500211E-01 5.15534296772111E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10824E-01 3.40506E-02 (free atoms)
|
|
6.49841455267681E-03 2.20010750428654E-02 1.21116228736446E-03
|
|
-2.67970465897153E-02 -1.27111558816951E-02 -1.12701245132840E-02
|
|
-7.03365616368826E-02 -1.24998954614268E-03 -3.14945874244596E-02
|
|
-2.17624802229084E-02 -1.29965168306044E-03 3.36991731055551E-03
|
|
-2.37417895032759E-02 6.10726818499820E-02 -1.23896649338749E-02
|
|
-2.38780258036437E-02 6.43482675383253E-02 1.57108029137491E-02
|
|
-1.57653610378707E-02 -1.10823680787980E-01 -5.94596559980339E-03
|
|
-2.43000901905152E-02 2.90505531892372E-02 -2.82836067257154E-02
|
|
-1.08241474589969E-02 -2.38671504894797E-02 -2.74053158171381E-02
|
|
-2.88212495132852E-03 1.00996768535965E-03 -1.59741130180827E-03
|
|
1.08070279601875E-02 1.37312187635231E-02 8.47715402980056E-03
|
|
-2.61747762710939E-02 9.41119446082592E-02 4.92478431974791E-02
|
|
1.88172321629884E-02 -1.67974805987896E-02 3.74543893398735E-02
|
|
-3.51618084408642E-03 -2.44743559276471E-03 -1.75950933587272E-02
|
|
7.96710581784709E-05 -7.03125579200368E-02 -4.66715328970162E-02
|
|
-1.14068904912650E-03 -2.71887702363985E-02 3.74465882948274E-02
|
|
-5.33552384948933E-03 -4.57385941795090E-02 -4.10711759375117E-02
|
|
5.19542888970694E-03 4.34008010168681E-02 -3.79253161193770E-03
|
|
4.39157967750605E-02 -2.76580886394765E-02 3.62468647433601E-02
|
|
2.02547386137663E-02 1.76732146951638E-02 -2.27838937236545E-02
|
|
4.44130495712650E-02 -1.98349199383400E-02 5.58239341174053E-02
|
|
6.95493566570375E-02 7.33633447435394E-02 -1.61521104221802E-02
|
|
3.15716743493265E-02 2.71304816040113E-02 1.42877765594509E-02
|
|
-3.69949032709332E-04 -3.74381557241058E-02 -3.76746653892033E-02
|
|
3.38731088585469E-02 -2.12984987265725E-02 3.31569819691568E-03
|
|
4.56353702706941E-02 2.28328213572520E-03 -3.05407243681977E-02
|
|
-5.84910138274063E-03 1.21924911614575E-02 -9.16293616540346E-03
|
|
-1.26023246731819E-02 -3.14287624490358E-02 5.67702704907333E-02
|
|
-1.28718857673116E-02 1.45548683556179E-02 2.75842133283186E-02
|
|
-6.36021668504057E-02 -1.36913512030959E-02 1.90061433429457E-02
|
|
1.13479873984021E-02 -1.63677659763038E-02 4.48656992188117E-02
|
|
9.79136799744545E-03 4.22981718285209E-03 -6.69871171816756E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-8.32446904197899E-02 -2.81833771299106E-01 -1.55149889011387E-02
|
|
3.43270166814254E-01 1.62829906844514E-01 1.44370295015168E-01
|
|
9.01011354568466E-01 1.60123660860877E-02 4.03445664907328E-01
|
|
2.78777371655457E-01 1.66485380600042E-02 -4.31686407482161E-02
|
|
3.04132323536964E-01 -7.82341054498269E-01 1.58711607802938E-01
|
|
3.05877510544676E-01 -8.24301307165948E-01 -2.01255385325127E-01
|
|
2.01954274895124E-01 1.41965135089403E+00 7.61678193334814E-02
|
|
3.11284155340500E-01 -3.72137586354128E-01 3.62313002156415E-01
|
|
1.38657328949750E-01 3.05738197770235E-01 3.51062095617539E-01
|
|
3.69200206265184E-02 -1.29376860494571E-02 2.04628387761639E-02
|
|
-1.38438028170001E-01 -1.75896912360731E-01 -1.08592343121745E-01
|
|
3.35298884032713E-01 -1.20557401043180E+00 -6.30864871359708E-01
|
|
-2.41048744007882E-01 2.15175726470495E-01 -4.79790727443779E-01
|
|
4.50422766127470E-02 3.13516499433160E-02 2.25393145925295E-01
|
|
-1.02058625526621E-03 9.00703866955671E-01 5.97862336410778E-01
|
|
1.46122267193104E-02 3.48288146728265E-01 -4.79690796056739E-01
|
|
6.83480605119583E-02 5.85911391439511E-01 5.26121763759524E-01
|
|
-6.65534440771458E-02 -5.55964261026080E-01 4.85823299489219E-02
|
|
-5.62561356688524E-01 3.54300115471694E-01 -4.64322337362443E-01
|
|
-2.59463201642347E-01 -2.26393880245049E-01 2.91861678600014E-01
|
|
-5.68931165007905E-01 2.54085324410136E-01 -7.15104596043962E-01
|
|
-8.90927258776650E-01 -9.39784446164739E-01 2.06908534508128E-01
|
|
-4.04433148414873E-01 -3.47541469347384E-01 -1.83026417726566E-01
|
|
4.73904710900654E-03 4.79582774825795E-01 4.82612463635694E-01
|
|
-4.33914524477986E-01 2.72833768687394E-01 -4.24740939024898E-02
|
|
-5.84589093167592E-01 -2.92488441586399E-02 3.91226679156612E-01
|
|
7.49269887129075E-02 -1.56185811778271E-01 1.17377212278818E-01
|
|
1.61435779063460E-01 4.02602446972149E-01 -7.27227164986294E-01
|
|
1.64888856679261E-01 -1.86447863635466E-01 -3.53353772735761E-01
|
|
8.14743757353696E-01 1.75386208911659E-01 -2.43468696223134E-01
|
|
-1.45367718573530E-01 2.09671082156452E-01 -5.74729606992978E-01
|
|
-1.25427424047276E-01 -5.41839581123353E-02 8.58104971097265E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.21891E-03 4.30246E-04 (free atoms)
|
|
2.31772889062656E-04 -3.14895580143092E-04 2.52053103272532E-04
|
|
4.62951803165784E-04 -1.73639043421217E-04 5.14641627474021E-04
|
|
7.17223941090400E-04 -2.61845453647095E-05 1.70303649539989E-04
|
|
8.17508941322903E-05 3.07041741866034E-04 1.66280095510827E-04
|
|
3.79036952415442E-04 -1.21890721773952E-03 1.27523278381223E-04
|
|
7.49840787844297E-05 -1.12591907811441E-03 -2.24361672582310E-04
|
|
2.08879879006417E-04 9.65888804164120E-04 4.62458678721529E-04
|
|
1.73396527480891E-04 -1.94340568065863E-04 4.88384501881970E-04
|
|
-9.54079864638571E-05 2.16749040617766E-04 3.77318537025284E-04
|
|
-6.66298569032909E-05 1.44519801985472E-04 -2.41798182364445E-04
|
|
-1.06911868061819E-04 -3.30924594549410E-04 4.05940916535327E-05
|
|
6.75950443835589E-04 -1.05528366108681E-03 -5.27326188242044E-04
|
|
-1.59936722398074E-04 4.62730311024353E-04 -5.29010164791882E-04
|
|
3.27047301447267E-04 1.66209987556429E-04 3.76254820583642E-04
|
|
-4.37735494576168E-07 8.46302306387102E-04 6.32228968109601E-05
|
|
1.82160132111029E-04 2.12360031935487E-04 -4.78990609213778E-04
|
|
-1.25314961661405E-04 4.98005306522156E-04 5.92557550384767E-04
|
|
-1.21259346034720E-04 -1.66425469847549E-04 1.12606260972590E-04
|
|
-5.43224016281746E-04 2.21448803819423E-04 -2.98898069585007E-04
|
|
-1.78898292634671E-04 -1.40543312010064E-04 2.02669509222897E-04
|
|
-4.34429947039426E-04 3.23554599581764E-04 -6.58258780805249E-04
|
|
-7.26430779584896E-04 -6.85041044204004E-04 3.49195304897057E-04
|
|
-6.61096604016599E-04 5.05425396979722E-05 -4.90153303022987E-04
|
|
-7.45897848895555E-06 4.53446400096512E-04 6.39097837283088E-04
|
|
-4.37020356470613E-07 1.34054413787066E-04 -1.55980628654964E-04
|
|
-4.53271190763845E-04 -2.85363064589632E-04 3.24450261753449E-04
|
|
-4.46371885738549E-05 -1.82705339697327E-04 7.22261536645516E-06
|
|
-6.82113139599176E-06 6.55817606568665E-04 -9.82387907980503E-04
|
|
-1.12413213115431E-06 -3.69955683428548E-04 -3.72114498537879E-04
|
|
4.79767267756092E-04 4.20855731110344E-04 -4.93716636697144E-04
|
|
-1.22147470744800E-04 1.04372857358010E-04 -4.68984407707222E-04
|
|
-1.39046881258133E-04 8.62279181834821E-05 6.55146429449602E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.21663260839541E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.01112E-01
|
|
Relative = 1.40011E-03
|
|
|
|
--- Iteration: ( 5/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.026754657302 -7.203E+01 2.711E-08 7.849E-02
|
|
ETOT 2 -72.026842695671 -8.804E-05 9.854E-11 5.792E-02
|
|
ETOT 3 -72.026984376946 -1.417E-04 8.102E-10 1.473E-03
|
|
ETOT 4 -72.026988042488 -3.666E-06 5.060E-11 1.154E-05
|
|
|
|
At SCF step 4 vres2 = 1.15E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.78929582E-03 sigma(3 2)= -3.52648410E-05
|
|
sigma(2 2)= -3.74404571E-03 sigma(3 1)= 9.49313065E-06
|
|
sigma(3 3)= -3.74418348E-03 sigma(2 1)= 2.66293525E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.666E-06, res2: 1.154E-05, residm: 5.060E-11, diffor: null, }
|
|
etotal : -7.20269880E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.03524220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.78929582E-03, 2.66293525E-05, 9.49313065E-06, ]
|
|
- [ 2.66293525E-05, -3.74404571E-03, -3.52648410E-05, ]
|
|
- [ 9.49313065E-06, -3.52648410E-05, -3.74418348E-03, ]
|
|
pressure_GPa: 1.1060E+02
|
|
xred :
|
|
- [ 7.5363E-03, -9.8066E-03, 8.1193E-03, Al]
|
|
- [ 1.4513E-02, 2.4425E-01, 2.6639E-01, Al]
|
|
- [ 2.7206E-01, -8.4577E-04, 2.5505E-01, Al]
|
|
- [ 2.5234E-01, 2.5985E-01, 5.3854E-03, Al]
|
|
- [ 1.1873E-02, -3.8339E-02, 5.0395E-01, Al]
|
|
- [ 2.0496E-03, 2.1463E-01, 7.4299E-01, Al]
|
|
- [ 2.5645E-01, 2.9492E-02, 7.6479E-01, Al]
|
|
- [ 2.5525E-01, 2.4415E-01, 5.1530E-01, Al]
|
|
- [ -3.1987E-03, 5.0667E-01, 1.1774E-02, Al]
|
|
- [ -2.1762E-03, 7.5465E-01, 2.4222E-01, Al]
|
|
- [ 2.4671E-01, 4.8957E-01, 2.5142E-01, Al]
|
|
- [ 2.7136E-01, 7.1739E-01, -1.6232E-02, Al]
|
|
- [ -4.9032E-03, 5.1466E-01, 4.8348E-01, Al]
|
|
- [ 1.0460E-02, 7.5530E-01, 7.6187E-01, Al]
|
|
- [ 2.5001E-01, 5.2621E-01, 7.5135E-01, Al]
|
|
- [ 2.5585E-01, 7.5643E-01, 4.8510E-01, Al]
|
|
- [ 4.9591E-01, 1.5391E-02, 1.8464E-02, Al]
|
|
- [ 4.9618E-01, 2.4525E-01, 2.5356E-01, Al]
|
|
- [ 7.3315E-01, 6.7403E-03, 2.4087E-01, Al]
|
|
- [ 7.4452E-01, 2.4572E-01, 6.2077E-03, Al]
|
|
- [ 4.8667E-01, 1.0117E-02, 4.7964E-01, Al]
|
|
- [ 4.7766E-01, 2.2902E-01, 7.6100E-01, Al]
|
|
- [ 7.2919E-01, 2.0287E-03, 7.3443E-01, Al]
|
|
- [ 7.4974E-01, 2.6408E-01, 5.2002E-01, Al]
|
|
- [ 5.0046E-01, 5.0400E-01, -4.9686E-03, Al]
|
|
- [ 4.8604E-01, 7.4086E-01, 2.6001E-01, Al]
|
|
- [ 7.4849E-01, 4.9427E-01, 2.5013E-01, Al]
|
|
- [ 7.4963E-01, 7.7066E-01, -3.0824E-02, Al]
|
|
- [ 4.9980E-01, 4.8832E-01, 4.8841E-01, Al]
|
|
- [ 5.1451E-01, 7.6330E-01, 7.3441E-01, Al]
|
|
- [ 7.4622E-01, 5.0317E-01, 7.3554E-01, Al]
|
|
- [ 7.4569E-01, 7.5281E-01, 5.2014E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 7.95284468E-03, 3.21735091E-02, 1.13519904E-03, ]
|
|
- [ -3.68480847E-02, -1.61802317E-02, -1.42647850E-02, ]
|
|
- [ -9.97566284E-02, -1.31637096E-03, -4.20583554E-02, ]
|
|
- [ -2.81517911E-02, -2.09625567E-03, 2.80169577E-03, ]
|
|
- [ -3.17891037E-02, 8.37046190E-02, -1.49953401E-02, ]
|
|
- [ -3.64005517E-02, 7.86114497E-02, 1.94181092E-02, ]
|
|
- [ -3.00348073E-02, -1.54986593E-01, -7.08725742E-03, ]
|
|
- [ -3.16647228E-02, 3.75224524E-02, -3.83619345E-02, ]
|
|
- [ -1.17543012E-02, -2.84579849E-02, -3.50807365E-02, ]
|
|
- [ -3.48180404E-03, -1.39122584E-03, -3.96177290E-04, ]
|
|
- [ 1.43960758E-02, 2.19300155E-02, 1.05684868E-02, ]
|
|
- [ -3.83013751E-02, 1.29497864E-01, 7.44684508E-02, ]
|
|
- [ 2.19725730E-02, -2.02368496E-02, 4.71894222E-02, ]
|
|
- [ -5.88398614E-03, -3.79215678E-03, -2.06911286E-02, ]
|
|
- [ 2.15477826E-03, -9.88366993E-02, -6.95758035E-02, ]
|
|
- [ -7.60617668E-05, -3.97343926E-02, 4.87371237E-02, ]
|
|
- [ -5.68109859E-03, -5.93599976E-02, -5.87566814E-02, ]
|
|
- [ 7.72608604E-03, 5.84063988E-02, -6.46815135E-03, ]
|
|
- [ 5.99131990E-02, -3.66422307E-02, 4.65686602E-02, ]
|
|
- [ 2.60114848E-02, 2.19110291E-02, -2.95700885E-02, ]
|
|
- [ 6.27482322E-02, -2.79552844E-02, 8.07269978E-02, ]
|
|
- [ 1.03544170E-01, 1.05039809E-01, -2.18182477E-02, ]
|
|
- [ 4.33976420E-02, 4.08996347E-02, 1.80329858E-02, ]
|
|
- [ -8.16875880E-04, -4.86020312E-02, -5.30622107E-02, ]
|
|
- [ 4.78396043E-02, -3.22006177E-02, 4.38976319E-03, ]
|
|
- [ 6.00486965E-02, 3.08802652E-03, -4.20610959E-02, ]
|
|
- [ -7.11032779E-03, 1.38077911E-02, -9.38950470E-03, ]
|
|
- [ -1.45440136E-02, -4.04559482E-02, 7.36472458E-02, ]
|
|
- [ -1.54872404E-02, 2.19067573E-02, 3.71900710E-02, ]
|
|
- [ -9.17437207E-02, -2.38498658E-02, 2.85505139E-02, ]
|
|
- [ 1.41560718E-02, -1.51241753E-02, 6.12191816E-02, ]
|
|
- [ 1.76650367E-02, 2.71955561E-03, -9.10064080E-02, ]
|
|
force_length_stats: {min: 3.77033489E-03, max: 1.58028994E-01, mean: 7.20422160E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.28879216
|
|
2 2.00000 1.21006062
|
|
3 2.00000 1.30189261
|
|
4 2.00000 1.32251213
|
|
5 2.00000 1.29593091
|
|
6 2.00000 1.21854593
|
|
7 2.00000 1.38390468
|
|
8 2.00000 1.34099526
|
|
9 2.00000 1.24154133
|
|
10 2.00000 1.27656570
|
|
11 2.00000 1.33220834
|
|
12 2.00000 1.42800037
|
|
13 2.00000 1.24709882
|
|
14 2.00000 1.31157984
|
|
15 2.00000 1.17141547
|
|
16 2.00000 1.33096528
|
|
17 2.00000 1.35886673
|
|
18 2.00000 1.44711086
|
|
19 2.00000 1.28103847
|
|
20 2.00000 1.26741914
|
|
21 2.00000 1.36601725
|
|
22 2.00000 1.40269246
|
|
23 2.00000 1.39253403
|
|
24 2.00000 1.34150606
|
|
25 2.00000 1.33483606
|
|
26 2.00000 1.32077872
|
|
27 2.00000 1.26497192
|
|
28 2.00000 1.29837325
|
|
29 2.00000 1.34915934
|
|
30 2.00000 1.37401308
|
|
31 2.00000 1.25453296
|
|
32 2.00000 1.27151637
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
9.65403876719398E-02 -1.25622157063502E-01 1.04008705208551E-01
|
|
1.85915099808831E-01 3.12885532607069E+00 3.41247791871148E+00
|
|
3.48504954656195E+00 -1.08343685000823E-02 3.26718177775716E+00
|
|
3.23242111460028E+00 3.32868354839989E+00 6.89873749476423E-02
|
|
1.52087336798495E-01 -4.91123317582809E-01 6.45554432503814E+00
|
|
2.62557597712981E-02 2.74942541532824E+00 9.51773887042437E+00
|
|
3.28512091256616E+00 3.77789113082063E-01 9.79694559205412E+00
|
|
3.26972665873295E+00 3.12750737824944E+00 6.60101335012334E+00
|
|
-4.09752549242195E-02 6.49042656842848E+00 1.50823044538040E-01
|
|
-2.78765600007161E-02 9.66702166947788E+00 3.10278001134515E+00
|
|
3.16041244104016E+00 6.27140185588801E+00 3.22064864293743E+00
|
|
3.47605972921305E+00 9.18972458862450E+00 -2.07936400670562E-01
|
|
-6.28105041359935E-02 6.59281916274723E+00 6.19339604677290E+00
|
|
1.33988014622612E-01 9.67545194642669E+00 9.75951991457223E+00
|
|
3.20264075216945E+00 6.74080295980955E+00 9.62483602462140E+00
|
|
3.27738702985317E+00 9.68982994545484E+00 6.21417416695804E+00
|
|
6.35254980484002E+00 1.97164038984694E-01 2.36526753763883E-01
|
|
6.35600545676395E+00 3.14167780923813E+00 3.24813996300304E+00
|
|
9.39159322837730E+00 8.63438673337584E-02 3.08554810156802E+00
|
|
9.53725521385055E+00 3.14763024994847E+00 7.95210099573150E-02
|
|
6.23420848940273E+00 1.29600615915960E-01 6.14423279584275E+00
|
|
6.11881151862443E+00 2.93368304793820E+00 9.74844528267197E+00
|
|
9.34088325139079E+00 2.59876101468109E-02 9.40801613255326E+00
|
|
9.60422853747883E+00 3.38290012454281E+00 6.66147107547515E+00
|
|
6.41091459866490E+00 6.45619404646578E+00 -6.36476321312360E-02
|
|
6.22611900942057E+00 9.49037620293374E+00 3.33075222122426E+00
|
|
9.58811928626656E+00 6.33159479814255E+00 3.20411560259219E+00
|
|
9.60270412137752E+00 9.87218360902305E+00 -3.94852253676864E-01
|
|
6.40238911844951E+00 6.25540481146900E+00 6.25652538559290E+00
|
|
6.59092873795319E+00 9.77792649473756E+00 9.40778163156783E+00
|
|
9.55907477354312E+00 6.44562305199201E+00 9.42232281595558E+00
|
|
9.55227238924665E+00 9.64354998634644E+00 6.66296174870056E+00
|
|
Reduced coordinates (xred)
|
|
7.53633002903512E-03 -9.80656963805633E-03 8.11933686249423E-03
|
|
1.45132786736012E-02 2.44251001254542E-01 2.66391718868968E-01
|
|
2.72056951331924E-01 -8.45774277914306E-04 2.55049319106726E-01
|
|
2.52335762263878E-01 2.59850394098352E-01 5.38543129958175E-03
|
|
1.18725477594453E-02 -3.83390567980335E-02 5.03945692821088E-01
|
|
2.04962995872741E-03 2.14631179963172E-01 7.42992886059670E-01
|
|
2.56449719950520E-01 2.94917340423156E-02 7.64788883064334E-01
|
|
2.55247982727006E-01 2.44145775038988E-01 5.15301588612283E-01
|
|
-3.19869281219512E-03 5.06668740704799E-01 1.17738520326339E-02
|
|
-2.17615612808088E-03 7.54646500349561E-01 2.42215457560121E-01
|
|
2.46714476271675E-01 4.89570792809369E-01 2.51416755888948E-01
|
|
2.71355170118115E-01 7.17386775068267E-01 -1.62323497791227E-02
|
|
-4.90323997939059E-03 5.14661917466606E-01 4.83481346352295E-01
|
|
1.04596420470423E-02 7.55304601594589E-01 7.61867284509932E-01
|
|
2.50010987679114E-01 5.26214126448833E-01 7.51353319642576E-01
|
|
2.55845982033815E-01 7.56427005890307E-01 4.85103369785952E-01
|
|
4.95905527309916E-01 1.53914160019277E-02 1.84642274601002E-02
|
|
4.96175289364867E-01 2.45251975740682E-01 2.53562838641923E-01
|
|
7.33145451083318E-01 6.74034873799831E-03 2.40870265540048E-01
|
|
7.44516410136655E-01 2.45716647146641E-01 6.20772911454450E-03
|
|
4.86667329383507E-01 1.01171440996065E-02 4.79643465717623E-01
|
|
4.77658978815334E-01 2.29015070096659E-01 7.61002754306945E-01
|
|
7.29186826806463E-01 2.02869712309219E-03 7.34427488880036E-01
|
|
7.49744616508886E-01 2.64082757575551E-01 5.20021161239278E-01
|
|
5.00461717304051E-01 5.03996412682731E-01 -4.96858954966714E-03
|
|
4.86035832117141E-01 7.40856846442915E-01 2.60011882999552E-01
|
|
7.48487063721043E-01 4.94269695405351E-01 2.50126120420936E-01
|
|
7.49625614471313E-01 7.70662264560738E-01 -3.08237512628309E-02
|
|
4.99796184110032E-01 4.88321999334036E-01 4.88409475846441E-01
|
|
5.14514343321872E-01 7.63304176013861E-01 7.34409182792180E-01
|
|
7.46219732517027E-01 5.03171198438096E-01 7.35544325991849E-01
|
|
7.45688711104344E-01 7.52814206584421E-01 5.20137529172565E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54987E-01 4.70550E-02 (free atoms)
|
|
7.95284467620849E-03 3.21735090976687E-02 1.13519904130154E-03
|
|
-3.68480846865988E-02 -1.61802316645081E-02 -1.42647850489684E-02
|
|
-9.97566284311123E-02 -1.31637096350281E-03 -4.20583553935669E-02
|
|
-2.81517911316357E-02 -2.09625567236817E-03 2.80169576579800E-03
|
|
-3.17891036821356E-02 8.37046190075100E-02 -1.49953401268189E-02
|
|
-3.64005517485758E-02 7.86114497325498E-02 1.94181092274843E-02
|
|
-3.00348072886441E-02 -1.54986593100757E-01 -7.08725741737981E-03
|
|
-3.16647228041164E-02 3.75224523820728E-02 -3.83619345125469E-02
|
|
-1.17543012367366E-02 -2.84579848674654E-02 -3.50807364778369E-02
|
|
-3.48180403976372E-03 -1.39122583750953E-03 -3.96177289652560E-04
|
|
1.43960758093506E-02 2.19300154803313E-02 1.05684867758267E-02
|
|
-3.83013750563605E-02 1.29497863589550E-01 7.44684507720329E-02
|
|
2.19725730015965E-02 -2.02368495714971E-02 4.71894221954626E-02
|
|
-5.88398614073474E-03 -3.79215677925598E-03 -2.06911285975756E-02
|
|
2.15477825905143E-03 -9.88366992534702E-02 -6.95758035493123E-02
|
|
-7.60617667831237E-05 -3.97343925609071E-02 4.87371237052369E-02
|
|
-5.68109859137950E-03 -5.93599975779635E-02 -5.87566813837570E-02
|
|
7.72608603731743E-03 5.84063987618627E-02 -6.46815135475094E-03
|
|
5.99131990349471E-02 -3.66422306741995E-02 4.65686601979968E-02
|
|
2.60114848049597E-02 2.19110291195418E-02 -2.95700885214401E-02
|
|
6.27482322381544E-02 -2.79552844393428E-02 8.07269977868640E-02
|
|
1.03544169735301E-01 1.05039808861667E-01 -2.18182477013128E-02
|
|
4.33976420239128E-02 4.08996346970875E-02 1.80329857528408E-02
|
|
-8.16875879693316E-04 -4.86020311510360E-02 -5.30622106981061E-02
|
|
4.78396043344735E-02 -3.22006177409991E-02 4.38976318783903E-03
|
|
6.00486964510209E-02 3.08802651557328E-03 -4.20610958991971E-02
|
|
-7.11032778711855E-03 1.38077910589630E-02 -9.38950469783719E-03
|
|
-1.45440135740076E-02 -4.04559482324426E-02 7.36472458070976E-02
|
|
-1.54872403769657E-02 2.19067573026224E-02 3.71900709630440E-02
|
|
-9.17437207258475E-02 -2.38498658256746E-02 2.85505138692734E-02
|
|
1.41560718020040E-02 -1.51241753055435E-02 6.12191816443052E-02
|
|
1.76650367399119E-02 2.71955561144252E-03 -9.10064080223444E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.01875940302231E-01 -4.12142651541136E-01 -1.45418997190727E-02
|
|
4.72023964835331E-01 2.07268767622348E-01 1.82731896477285E-01
|
|
1.27788241020255E+00 1.68627120424710E-02 5.38767532591592E-01
|
|
3.60624444396253E-01 2.68530351630362E-02 -3.58897227598723E-02
|
|
4.07218418168158E-01 -1.07225616948620E+00 1.92090307024550E-01
|
|
4.66291067899256E-01 -1.00701267107396E+00 -2.48745979204074E-01
|
|
3.84745881367531E-01 1.98537825762070E+00 9.07877675166353E-02
|
|
4.05625099120731E-01 -4.80662615014353E-01 4.91416381105725E-01
|
|
1.50572598842596E-01 3.64546786152232E-01 4.49384234281090E-01
|
|
4.46019097493733E-02 1.78216029784971E-02 5.07503108044930E-03
|
|
-1.84413731117781E-01 -2.80923498303044E-01 -1.35382315598340E-01
|
|
4.90640614471979E-01 -1.65886763258214E+00 -9.53940854389742E-01
|
|
-2.81468660150452E-01 2.59234043010878E-01 -6.04496498323876E-01
|
|
7.53738624628121E-02 4.85775283422691E-02 2.65053357334943E-01
|
|
-2.76027094984488E-02 1.26609811743695E+00 8.91266043466691E-01
|
|
9.74351232491815E-04 5.08997568705221E-01 -6.24322554664085E-01
|
|
7.27748729555714E-02 7.60401568973713E-01 7.52673088525928E-01
|
|
-9.89711621380363E-02 -7.48185968139461E-01 8.28570188543595E-02
|
|
-7.67488079637672E-01 4.69386974936496E-01 -5.96544537136338E-01
|
|
-3.33207120351534E-01 -2.80680283021330E-01 3.78792833959648E-01
|
|
-8.03804854970758E-01 3.58107193667982E-01 -1.03411284164973E+00
|
|
-1.32640081430920E+00 -1.34555995151796E+00 2.79491753053817E-01
|
|
-5.55923794326323E-01 -5.23924320469691E-01 -2.31002547493891E-01
|
|
1.04641800188714E-02 6.22592019044771E-01 6.79726919042740E-01
|
|
-6.12825331524606E-01 4.12489913262198E-01 -5.62328664362180E-02
|
|
-7.69223801537578E-01 -3.95576196644938E-02 5.38802638468715E-01
|
|
9.10832989529886E-02 -1.76877803465316E-01 1.20279555179294E-01
|
|
1.86308813883037E-01 5.18240696857589E-01 -9.43421218788920E-01
|
|
1.98391549228931E-01 -2.80625561046593E-01 -4.76404809036594E-01
|
|
1.17523706249811E+00 3.05516781226892E-01 -3.65732082665392E-01
|
|
-1.81339279783672E-01 1.93740685664013E-01 -7.84217716863550E-01
|
|
-2.26289120638271E-01 -3.48375073825787E-02 1.16579208676623E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25971E-03 4.30246E-04 (free atoms)
|
|
2.71820531746901E-04 -3.15452795290744E-04 2.85072946095784E-04
|
|
4.71978706609549E-04 -2.17968706641288E-04 5.57030564556932E-04
|
|
6.82836563778809E-04 -3.24351965788535E-05 1.34958252885069E-04
|
|
5.24880653266842E-05 3.42257574744291E-04 1.93046769582897E-04
|
|
3.82377412662253E-04 -1.25970997340670E-03 1.19777862737295E-04
|
|
4.45868538564184E-05 -1.14434506231340E-03 -2.22928783229877E-04
|
|
2.10986364392324E-04 8.90670151637709E-04 5.07820161378018E-04
|
|
1.50785718056660E-04 -1.65954359781294E-04 4.98501550691645E-04
|
|
-1.27733085923789E-04 1.98513682633935E-04 3.73237031966487E-04
|
|
-8.02720896820950E-05 1.65253511972967E-04 -2.74972261260821E-04
|
|
-1.00933077471953E-04 -3.48659692200650E-04 6.10148215638118E-05
|
|
7.13464568768571E-04 -1.01889180497616E-03 -5.08629986657227E-04
|
|
-1.44283368573433E-04 4.87809167541604E-04 -5.24946888713240E-04
|
|
3.61232170605414E-04 1.82460705328811E-04 3.89593003876277E-04
|
|
-1.97590523803051E-06 8.27305078880815E-04 -8.07917061287173E-06
|
|
2.01796563928078E-04 1.92124720383268E-04 -4.69956436027441E-04
|
|
-1.50640849712692E-04 4.76537666950160E-04 5.93812653226181E-04
|
|
-1.27007193604767E-04 -1.10264155333118E-04 1.20121192492818E-04
|
|
-5.31957826704910E-04 1.99210745055972E-04 -2.69670114933993E-04
|
|
-1.63873687871416E-04 -1.25557329832735E-04 1.86492024858174E-04
|
|
-4.10625979703883E-04 3.28660667748888E-04 -6.42843092301943E-04
|
|
-6.97064845630069E-04 -6.41482233501875E-04 3.63134413071358E-04
|
|
-6.86178001133061E-04 1.02078755061705E-04 -5.23619149122373E-04
|
|
-8.35583368655306E-06 4.40951111077036E-04 6.50928759217345E-04
|
|
5.84574383278806E-05 1.14626393644189E-04 -1.69164451651135E-04
|
|
-4.26233513977942E-04 -3.15924327874558E-04 3.09980403442715E-04
|
|
-6.07085462575178E-05 -1.81523149527236E-04 -9.79142219999716E-06
|
|
-3.14742113431045E-05 6.79043502200376E-04 -9.99591502735587E-04
|
|
-2.49412272564846E-05 -3.90409834777964E-04 -3.68076529419680E-04
|
|
4.28662746892630E-04 4.50903510129440E-04 -5.21846589027847E-04
|
|
-1.16225453264844E-04 8.44886585047492E-05 -4.47001073777583E-04
|
|
-1.40989007915628E-04 1.05683018540659E-04 6.16595040028808E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20269880424878E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.39338E-01
|
|
Relative = 1.93266E-03
|
|
|
|
--- Iteration: ( 6/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.862262601167 -7.186E+01 5.379E-08 6.836E-02
|
|
ETOT 2 -71.862324197870 -6.160E-05 7.301E-12 5.078E-02
|
|
ETOT 3 -71.862445248918 -1.211E-04 2.414E-10 7.911E-04
|
|
|
|
At SCF step 3 vres2 = 7.91E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.94996637E-03 sigma(3 2)= -4.20506942E-05
|
|
sigma(2 2)= -3.86267173E-03 sigma(3 1)= 1.12419879E-05
|
|
sigma(3 3)= -3.87846005E-03 sigma(2 1)= 4.21725141E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.211E-04, res2: 7.911E-04, residm: 2.414E-10, diffor: null, }
|
|
etotal : -7.18624452E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04783467E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.94996637E-03, 4.21725141E-05, 1.12419879E-05, ]
|
|
- [ 4.21725141E-05, -3.86267173E-03, -4.20506942E-05, ]
|
|
- [ 1.12419879E-05, -4.20506942E-05, -3.87846005E-03, ]
|
|
pressure_GPa: 1.1465E+02
|
|
xred :
|
|
- [ 1.0448E-02, -1.2178E-02, 1.0993E-02, Al]
|
|
- [ 1.8318E-02, 2.4167E-01, 2.7159E-01, Al]
|
|
- [ 2.7645E-01, -1.2042E-03, 2.5536E-01, Al]
|
|
- [ 2.5216E-01, 2.6321E-01, 7.3916E-03, Al]
|
|
- [ 1.4901E-02, -4.8849E-02, 5.0476E-01, Al]
|
|
- [ 1.6294E-03, 2.0522E-01, 7.4126E-01, Al]
|
|
- [ 2.5788E-01, 3.4600E-02, 7.6967E-01, Al]
|
|
- [ 2.5596E-01, 2.4343E-01, 5.1933E-01, Al]
|
|
- [ -4.7819E-03, 5.0792E-01, 1.4618E-02, Al]
|
|
- [ -3.0650E-03, 7.5628E-01, 2.3945E-01, Al]
|
|
- [ 2.4606E-01, 4.8661E-01, 2.5229E-01, Al]
|
|
- [ 2.7755E-01, 7.1040E-01, -1.9530E-02, Al]
|
|
- [ -5.7765E-03, 5.1901E-01, 4.7943E-01, Al]
|
|
- [ 1.3924E-02, 7.5703E-01, 7.6522E-01, Al]
|
|
- [ 2.5003E-01, 5.3206E-01, 7.4961E-01, Al]
|
|
- [ 2.5785E-01, 7.5739E-01, 4.8163E-01, Al]
|
|
- [ 4.9425E-01, 1.8665E-02, 2.2964E-02, Al]
|
|
- [ 4.9509E-01, 2.4559E-01, 2.5461E-01, Al]
|
|
- [ 7.2931E-01, 7.8204E-03, 2.3934E-01, Al]
|
|
- [ 7.4353E-01, 2.4502E-01, 7.3313E-03, Al]
|
|
- [ 4.8410E-01, 1.2715E-02, 4.7518E-01, Al]
|
|
- [ 4.7319E-01, 2.2516E-01, 7.6409E-01, Al]
|
|
- [ 7.2341E-01, 4.0209E-03, 7.2966E-01, Al]
|
|
- [ 7.4964E-01, 2.6727E-01, 5.2522E-01, Al]
|
|
- [ 5.0221E-01, 5.0437E-01, -6.5465E-03, Al]
|
|
- [ 4.8327E-01, 7.3778E-01, 2.6207E-01, Al]
|
|
- [ 7.4770E-01, 4.9282E-01, 2.4978E-01, Al]
|
|
- [ 7.4894E-01, 7.7642E-01, -3.8957E-02, Al]
|
|
- [ 4.9915E-01, 4.8495E-01, 4.8565E-01, Al]
|
|
- [ 5.1657E-01, 7.6725E-01, 7.2989E-01, Al]
|
|
- [ 7.4542E-01, 5.0359E-01, 7.3259E-01, Al]
|
|
- [ 7.4469E-01, 7.5396E-01, 5.2405E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 7.92110579E-03, 4.39642294E-02, -1.09552197E-04, ]
|
|
- [ -4.75306548E-02, -1.84852772E-02, -1.69399841E-02, ]
|
|
- [ -1.28103783E-01, -2.35439361E-03, -5.00183782E-02, ]
|
|
- [ -3.29060373E-02, -4.21845861E-03, -5.40618799E-04, ]
|
|
- [ -4.05724141E-02, 1.06967262E-01, -1.74668860E-02, ]
|
|
- [ -4.79997328E-02, 8.85944839E-02, 2.20954027E-02, ]
|
|
- [ -4.57662947E-02, -1.94565202E-01, -8.60080806E-03, ]
|
|
- [ -3.75042741E-02, 4.31580767E-02, -4.62569648E-02, ]
|
|
- [ -1.05696389E-02, -3.14696301E-02, -4.23487035E-02, ]
|
|
- [ -4.03350967E-03, -5.97830706E-03, 2.64963850E-03, ]
|
|
- [ 1.70365153E-02, 3.19042081E-02, 1.19492805E-02, ]
|
|
- [ -5.17755085E-02, 1.60601357E-01, 9.94940520E-02, ]
|
|
- [ 2.30815627E-02, -2.33246116E-02, 5.55114996E-02, ]
|
|
- [ -9.30153978E-03, -5.45767205E-03, -2.15012231E-02, ]
|
|
- [ 4.43842681E-03, -1.25130887E-01, -9.05283877E-02, ]
|
|
- [ 1.99786309E-03, -5.17628058E-02, 5.84055021E-02, ]
|
|
- [ -3.99819387E-03, -7.01748666E-02, -7.71013415E-02, ]
|
|
- [ 1.06910112E-02, 6.92537018E-02, -1.05467776E-02, ]
|
|
- [ 7.50884945E-02, -4.39597421E-02, 5.49333968E-02, ]
|
|
- [ 3.10690386E-02, 2.39122980E-02, -3.49873764E-02, ]
|
|
- [ 7.90781884E-02, -3.55408845E-02, 1.04844394E-01, ]
|
|
- [ 1.36637804E-01, 1.36341907E-01, -2.76805641E-02, ]
|
|
- [ 5.48647943E-02, 5.31400102E-02, 2.21358541E-02, ]
|
|
- [ -6.35095542E-04, -5.85131694E-02, -7.06380972E-02, ]
|
|
- [ 6.06200629E-02, -4.33546739E-02, 5.39564603E-03, ]
|
|
- [ 7.38642154E-02, 5.15699517E-03, -5.39829769E-02, ]
|
|
- [ -7.36327652E-03, 1.47991346E-02, -7.66851582E-03, ]
|
|
- [ -1.50062945E-02, -4.80041555E-02, 8.89007291E-02, ]
|
|
- [ -1.63786028E-02, 3.06725023E-02, 4.76957866E-02, ]
|
|
- [ -1.20002255E-01, -3.59797511E-02, 3.89762260E-02, ]
|
|
- [ 1.63630115E-02, -9.44411595E-03, 7.68042935E-02, ]
|
|
- [ 2.66950120E-02, -7.47561458E-04, -1.12874545E-01, ]
|
|
force_length_stats: {min: 7.68309441E-03, max: 2.00060354E-01, mean: 9.00995479E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29847459
|
|
2 2.00000 1.22201174
|
|
3 2.00000 1.35036674
|
|
4 2.00000 1.34057592
|
|
5 2.00000 1.29641363
|
|
6 2.00000 1.25343366
|
|
7 2.00000 1.42235274
|
|
8 2.00000 1.31465479
|
|
9 2.00000 1.21496425
|
|
10 2.00000 1.28250469
|
|
11 2.00000 1.34639480
|
|
12 2.00000 1.41132630
|
|
13 2.00000 1.29068509
|
|
14 2.00000 1.31431357
|
|
15 2.00000 1.23598357
|
|
16 2.00000 1.37106467
|
|
17 2.00000 1.41365185
|
|
18 2.00000 1.50979044
|
|
19 2.00000 1.24866916
|
|
20 2.00000 1.26204529
|
|
21 2.00000 1.48313158
|
|
22 2.00000 1.45737584
|
|
23 2.00000 1.36724295
|
|
24 2.00000 1.33397991
|
|
25 2.00000 1.30246889
|
|
26 2.00000 1.32913055
|
|
27 2.00000 1.25077614
|
|
28 2.00000 1.27177940
|
|
29 2.00000 1.32889068
|
|
30 2.00000 1.40889059
|
|
31 2.00000 1.23183201
|
|
32 2.00000 1.27455697
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.33835038271676E-01 -1.56004658150139E-01 1.40818805920376E-01
|
|
2.34647648412487E-01 3.09583189732144E+00 3.47903418342867E+00
|
|
3.54128102676574E+00 -1.54256914299339E-02 3.27112795915013E+00
|
|
3.23014369302147E+00 3.37176413266707E+00 9.46858399558890E-02
|
|
1.90883571257008E-01 -6.25752223295435E-01 6.46595724125957E+00
|
|
2.08725576707743E-02 2.62880982673630E+00 9.49555136227707E+00
|
|
3.30341945279295E+00 4.43221002220284E-01 9.85947880965919E+00
|
|
3.27890433224439E+00 3.11828907464409E+00 6.65261046573837E+00
|
|
-6.12555077466984E-02 6.50646572803834E+00 1.87261527535882E-01
|
|
-3.92625741916160E-02 9.68794373672131E+00 3.06737545195344E+00
|
|
3.15207453083686E+00 6.23346676914857E+00 3.23185068575637E+00
|
|
3.55538740320714E+00 9.10016216198365E+00 -2.50180587259560E-01
|
|
-7.39974685033508E-02 6.64851590639251E+00 6.14153212910342E+00
|
|
1.78372782982551E-01 9.69760466465152E+00 9.80247273004263E+00
|
|
3.20287678548764E+00 6.81569147294815E+00 9.60250176640280E+00
|
|
3.30299805702230E+00 9.70213295867536E+00 6.16967559349116E+00
|
|
6.33138103213869E+00 2.39104286248612E-01 2.94163550964354E-01
|
|
6.34215276536204E+00 3.14600858963929E+00 3.26156855743619E+00
|
|
9.34246947753740E+00 1.00179415425251E-01 3.06599575023958E+00
|
|
9.52464344747871E+00 3.13867754075617E+00 9.39139359368564E-02
|
|
6.20127158080914E+00 1.62878144650426E-01 6.08706310195705E+00
|
|
6.06150505671367E+00 2.88428554029225E+00 9.78794995578375E+00
|
|
9.26684888128386E+00 5.15081231251936E-02 9.34694198477765E+00
|
|
9.60293365843857E+00 3.42372553445122E+00 6.72809245201712E+00
|
|
6.43325108074833E+00 6.46101154051527E+00 -8.38606926467387E-02
|
|
6.19074295045718E+00 9.45100218833032E+00 3.35716921690868E+00
|
|
9.57805385098105E+00 6.31300812788563E+00 3.19963089206664E+00
|
|
9.59387444587692E+00 9.94597785442165E+00 -4.99034596987202E-01
|
|
6.39415053116348E+00 6.21223608117069E+00 6.22123667430474E+00
|
|
6.61732410733672E+00 9.82849772135935E+00 9.34986086102572E+00
|
|
9.54879849922004E+00 6.45100149270399E+00 9.38445785274653E+00
|
|
9.53941730492294E+00 9.65818105975167E+00 6.71309653905375E+00
|
|
Reduced coordinates (xred)
|
|
1.04477000992721E-02 -1.21783495823684E-02 1.09928810242292E-02
|
|
1.83175369564783E-02 2.41673059900190E-01 2.71587367949154E-01
|
|
2.76446606304898E-01 -1.20419136845698E-03 2.55357373860276E-01
|
|
2.52157977597304E-01 2.63213437366672E-01 7.39155659296557E-03
|
|
1.49011374907891E-02 -4.88487293751315E-02 5.04758566843057E-01
|
|
1.62939560271462E-03 2.05215443148814E-01 7.41260840146532E-01
|
|
2.57878177423337E-01 3.45996098532618E-02 7.69670476944511E-01
|
|
2.55964428746634E-01 2.43426157271202E-01 5.19329466490115E-01
|
|
-4.78185072183438E-03 5.07920821860917E-01 1.46183862245029E-02
|
|
-3.06499408209336E-03 7.56279760868174E-01 2.39451635593555E-01
|
|
2.46063585545422E-01 4.86609427724322E-01 2.52291232299483E-01
|
|
2.77547806651611E-01 7.10395172676319E-01 -1.95301004886464E-02
|
|
-5.77653930549187E-03 5.19009828758197E-01 4.79432640835552E-01
|
|
1.39244951586691E-02 7.57033931666785E-01 7.65220353633305E-01
|
|
2.50029413387014E-01 5.32060224273860E-01 7.49609817830039E-01
|
|
2.57845281578634E-01 7.57387428468022E-01 4.81629632591035E-01
|
|
4.94253007973356E-01 1.86654399881820E-02 2.29635871166553E-02
|
|
4.95093892690245E-01 2.45590053836010E-01 2.54611128605479E-01
|
|
7.29310653984184E-01 7.82040713702197E-03 2.39343930541731E-01
|
|
7.43531885049080E-01 2.45017762744432E-01 7.33129866798254E-03
|
|
4.84096142139667E-01 1.27149215183783E-02 4.75180570020066E-01
|
|
4.73185406456961E-01 2.25158902442799E-01 7.64086647602166E-01
|
|
7.23407406813728E-01 4.02093076699404E-03 7.29659795845249E-01
|
|
7.49643533055314E-01 2.67269752884560E-01 5.25221893209767E-01
|
|
5.02205392720400E-01 5.04372485598382E-01 -6.54650215821536E-03
|
|
4.83274235008367E-01 7.37783152875123E-01 2.62074099680615E-01
|
|
7.47701315455195E-01 4.92818745346263E-01 2.49776025922454E-01
|
|
7.48936334572749E-01 7.76422939455242E-01 -3.89566430122718E-02
|
|
4.99153046929234E-01 4.84952075032841E-01 4.85654697447677E-01
|
|
5.16574871767113E-01 7.67251968880511E-01 7.29887655037137E-01
|
|
7.45417525309917E-01 5.03591061101014E-01 7.32588435030955E-01
|
|
7.44685191641135E-01 7.53956366881473E-01 5.24051252072892E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.94565E-01 5.92956E-02 (free atoms)
|
|
7.92110579415384E-03 4.39642294027556E-02 -1.09552197385277E-04
|
|
-4.75306547831581E-02 -1.84852771774359E-02 -1.69399841465474E-02
|
|
-1.28103783215037E-01 -2.35439361189350E-03 -5.00183782421926E-02
|
|
-3.29060372808420E-02 -4.21845861267956E-03 -5.40618799014502E-04
|
|
-4.05724141370256E-02 1.06967261883893E-01 -1.74668859820774E-02
|
|
-4.79997328497258E-02 8.85944839155075E-02 2.20954027082708E-02
|
|
-4.57662946547956E-02 -1.94565201902340E-01 -8.60080805992933E-03
|
|
-3.75042740986824E-02 4.31580766603699E-02 -4.62569647771600E-02
|
|
-1.05696389197005E-02 -3.14696301451130E-02 -4.23487035053046E-02
|
|
-4.03350966502415E-03 -5.97830706418028E-03 2.64963849638780E-03
|
|
1.70365152658238E-02 3.19042080743267E-02 1.19492804501931E-02
|
|
-5.17755085190425E-02 1.60601356989099E-01 9.94940519649848E-02
|
|
2.30815627055174E-02 -2.33246116014822E-02 5.55114996392739E-02
|
|
-9.30153977924996E-03 -5.45767205071006E-03 -2.15012230744797E-02
|
|
4.43842681293380E-03 -1.25130887193839E-01 -9.05283876798187E-02
|
|
1.99786308720804E-03 -5.17628057829879E-02 5.84055021344542E-02
|
|
-3.99819386653638E-03 -7.01748666087221E-02 -7.71013415348351E-02
|
|
1.06910111931268E-02 6.92537017732198E-02 -1.05467776127914E-02
|
|
7.50884945280401E-02 -4.39597420750214E-02 5.49333967638134E-02
|
|
3.10690385777869E-02 2.39122979928033E-02 -3.49873764454339E-02
|
|
7.90781883587317E-02 -3.55408844759528E-02 1.04844394011487E-01
|
|
1.36637803655569E-01 1.36341906589067E-01 -2.76805641435459E-02
|
|
5.48647943317666E-02 5.31400102125310E-02 2.21358540565009E-02
|
|
-6.35095541579161E-04 -5.85131693642526E-02 -7.06380971950581E-02
|
|
6.06200628704898E-02 -4.33546739270241E-02 5.39564602570012E-03
|
|
7.38642154102541E-02 5.15699516912407E-03 -5.39829769367728E-02
|
|
-7.36327651948325E-03 1.47991346296004E-02 -7.66851582202844E-03
|
|
-1.50062945130125E-02 -4.80041554725123E-02 8.89007290620549E-02
|
|
-1.63786028296999E-02 3.06725022992391E-02 4.76957866159586E-02
|
|
-1.20002254928042E-01 -3.59797511155385E-02 3.89762259564057E-02
|
|
1.63630115435571E-02 -9.44411595192478E-03 7.68042934822375E-02
|
|
2.66950119656782E-02 -7.47561457926469E-04 -1.12874545213348E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.01469365223111E-01 -5.63181778649299E-01 1.40336364850540E-03
|
|
6.08867687772255E-01 2.36796400642954E-01 2.17001196917272E-01
|
|
1.64100946298463E+00 3.01597821683558E-02 6.40735425282487E-01
|
|
4.21526337567586E-01 5.40384548284252E-02 6.92532681537578E-03
|
|
5.19732625095298E-01 -1.37025062473267E+00 2.23750809430412E-01
|
|
6.14876577804987E-01 -1.13489533895765E+00 -2.83042108692950E-01
|
|
5.86266234527931E-01 2.49238023636897E+00 1.10176351247695E-01
|
|
4.80429751204122E-01 -5.52854962019339E-01 5.92551718795419E-01
|
|
1.35397074561364E-01 4.03125962158897E-01 5.42486891902952E-01
|
|
5.16692588089593E-02 7.65821134921494E-02 -3.39418691387278E-02
|
|
-2.18237760555203E-01 -4.08692905432125E-01 -1.53070282566973E-01
|
|
6.63244264128934E-01 -2.05730338303036E+00 -1.27451880567146E+00
|
|
-2.95674818257678E-01 2.98788274614987E-01 -7.11102310379099E-01
|
|
1.19152724572192E-01 6.99127789695959E-02 2.75430667584086E-01
|
|
-5.68562474736820E-02 1.60292666495308E+00 1.15966864617848E+00
|
|
-2.55926261471350E-02 6.63081542080076E-01 -7.48174482342358E-01
|
|
5.12168634303310E-02 8.98940041257731E-01 9.87668185061237E-01
|
|
-1.36951853383955E-01 -8.87139919714945E-01 1.35104221219857E-01
|
|
-9.61883614904193E-01 5.63124295981024E-01 -7.03696812544450E-01
|
|
-3.97994384181451E-01 -3.06316537287810E-01 4.48188292266009E-01
|
|
-1.01299159287535E+00 4.55278730136956E-01 -1.34305668728715E+00
|
|
-1.75033026482784E+00 -1.74653982340595E+00 3.54588026678823E-01
|
|
-7.02818015389930E-01 -6.80723530822522E-01 -2.83560290463776E-01
|
|
8.13557388762905E-03 7.49553699556076E-01 9.04874025068694E-01
|
|
-7.76543005370974E-01 5.55373373005179E-01 -6.91182255892186E-02
|
|
-9.46200599405356E-01 -6.60611081164794E-02 6.91521934560059E-01
|
|
9.43235722145804E-02 -1.89576914605181E-01 9.82336876801843E-02
|
|
1.92230632711690E-01 6.14933231602883E-01 -1.13881833928492E+00
|
|
2.09809902248456E-01 -3.92914754453253E-01 -6.10983026550429E-01
|
|
1.53722888562822E+00 4.60900611790049E-01 -4.99285454501557E-01
|
|
-2.09610177872967E-01 1.20979125344156E-01 -9.83862999507462E-01
|
|
-3.41963103280338E-01 9.57626227603806E-03 1.44592292418299E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.31700E-03 4.30246E-04 (free atoms)
|
|
3.34509343735422E-04 -3.10149471564353E-04 3.36701300229193E-04
|
|
4.83099923197389E-04 -2.87300883329219E-04 6.24677894897618E-04
|
|
6.13174837428781E-04 -4.08528060337274E-05 7.71684348210730E-05
|
|
6.51285775273545E-06 3.97392222855673E-04 2.33106947469999E-04
|
|
3.86988080874366E-04 -1.31699824455259E-03 1.10161145348493E-04
|
|
-1.39567012275538E-05 -1.18343841026748E-03 -2.22523372337247E-04
|
|
1.97172270882387E-04 7.51387218588825E-04 5.80769236375922E-04
|
|
1.15057105409390E-04 -1.21133927000058E-04 5.10862196050337E-04
|
|
-1.74666363308430E-04 1.74902480723500E-04 3.68556194175542E-04
|
|
-1.01099174037272E-04 1.93356746170829E-04 -3.24522253818366E-04
|
|
-9.05352592130105E-05 -3.69485040741579E-04 9.25102159570716E-05
|
|
7.65286865695489E-04 -9.48013799911149E-04 -4.60188950362954E-04
|
|
-1.24058667774551E-04 5.30835242853662E-04 -5.21906399425998E-04
|
|
4.13049033673443E-04 2.06988348057097E-04 4.14326427555845E-04
|
|
6.78670164629041E-08 7.83494853764067E-04 -1.37212358901799E-04
|
|
2.35106743200482E-04 1.51596215787314E-04 -4.55821627556190E-04
|
|
-1.88734095485267E-04 4.42687853474882E-04 5.86147786361884E-04
|
|
-1.34649570564528E-04 -1.71295575122103E-05 1.29532715279467E-04
|
|
-5.09149624238991E-04 1.62649315376350E-04 -2.24778333172902E-04
|
|
-1.41066978088441E-04 -1.03494955151490E-04 1.60877886491713E-04
|
|
-3.63363405809074E-04 3.32609679773002E-04 -6.03254749429023E-04
|
|
-6.26728071231805E-04 -5.55603888141935E-04 3.83780318378714E-04
|
|
-7.21672642939109E-04 1.94376046851427E-04 -5.78037729364575E-04
|
|
-1.10876870657269E-05 4.21981418914795E-04 6.63054384258672E-04
|
|
1.58398371263966E-04 7.55655177130763E-05 -1.89770006605795E-04
|
|
-3.83118845108382E-04 -3.64342728212062E-04 2.83386013381438E-04
|
|
-8.54469352413719E-05 -1.84015401257614E-04 -3.20132163014766E-05
|
|
-6.68678094222908E-05 7.16604544233434E-04 -1.02779644851372E-03
|
|
-6.05249201443135E-05 -4.17491597637175E-04 -3.60058689053789E-04
|
|
3.31565958664504E-04 4.87316487977647E-04 -5.59340585095740E-04
|
|
-1.08089944386961E-04 6.40851613411517E-05 -4.07099305632856E-04
|
|
-1.35172563507740E-04 1.31621356855908E-04 5.48704928539447E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.18624452489178E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.64543E-01
|
|
Relative = 2.28707E-03
|
|
|
|
--- Iteration: ( 7/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.701033867215 -7.170E+01 3.629E-08 5.385E-01
|
|
ETOT 2 -71.701179177505 -1.453E-04 2.106E-10 4.901E-01
|
|
ETOT 3 -71.702343247479 -1.164E-03 3.733E-09 6.409E-04
|
|
|
|
At SCF step 3 vres2 = 6.41E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.10779425E-03 sigma(3 2)= -3.62771117E-05
|
|
sigma(2 2)= -3.96535861E-03 sigma(3 1)= 1.35731408E-05
|
|
sigma(3 3)= -4.00788376E-03 sigma(2 1)= 6.66590877E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 7, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.164E-03, res2: 6.409E-04, residm: 3.733E-09, diffor: null, }
|
|
etotal : -7.17023432E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.06228091E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.10779425E-03, 6.66590877E-05, 1.35731408E-05, ]
|
|
- [ 6.66590877E-05, -3.96535861E-03, -3.62771117E-05, ]
|
|
- [ 1.35731408E-05, -3.62771117E-05, -4.00788376E-03, ]
|
|
pressure_GPa: 1.1848E+02
|
|
xred :
|
|
- [ 1.4108E-02, -1.4282E-02, 1.4467E-02, Al]
|
|
- [ 2.2092E-02, 2.3823E-01, 2.7758E-01, Al]
|
|
- [ 2.7953E-01, -1.6788E-03, 2.5486E-01, Al]
|
|
- [ 2.5137E-01, 2.6721E-01, 9.8092E-03, Al]
|
|
- [ 1.7858E-02, -5.9700E-02, 5.0544E-01, Al]
|
|
- [ 2.8469E-04, 1.9537E-01, 7.3955E-01, Al]
|
|
- [ 2.5881E-01, 3.7389E-02, 7.7543E-01, Al]
|
|
- [ 2.5618E-01, 2.4331E-01, 5.2340E-01, Al]
|
|
- [ -6.8813E-03, 5.0889E-01, 1.7322E-02, Al]
|
|
- [ -4.2106E-03, 7.5815E-01, 2.3615E-01, Al]
|
|
- [ 2.4557E-01, 4.8358E-01, 2.5356E-01, Al]
|
|
- [ 2.8414E-01, 7.0473E-01, -2.1786E-02, Al]
|
|
- [ -6.4309E-03, 5.2386E-01, 4.7550E-01, Al]
|
|
- [ 1.7954E-02, 7.5903E-01, 7.6890E-01, Al]
|
|
- [ 2.5013E-01, 5.3695E-01, 7.4592E-01, Al]
|
|
- [ 2.6030E-01, 7.5765E-01, 4.7844E-01, Al]
|
|
- [ 4.9218E-01, 2.1404E-02, 2.7064E-02, Al]
|
|
- [ 4.9397E-01, 2.4721E-01, 2.5570E-01, Al]
|
|
- [ 7.2598E-01, 8.3612E-03, 2.3845E-01, Al]
|
|
- [ 7.4288E-01, 2.4459E-01, 8.0810E-03, Al]
|
|
- [ 4.8236E-01, 1.5239E-02, 4.7161E-01, Al]
|
|
- [ 4.7015E-01, 2.2287E-01, 7.6734E-01, Al]
|
|
- [ 7.1737E-01, 7.3570E-03, 7.2428E-01, Al]
|
|
- [ 7.4951E-01, 2.7011E-01, 5.3028E-01, Al]
|
|
- [ 5.0537E-01, 5.0407E-01, -8.3615E-03, Al]
|
|
- [ 4.8122E-01, 7.3415E-01, 2.6363E-01, Al]
|
|
- [ 7.4662E-01, 4.9132E-01, 2.4922E-01, Al]
|
|
- [ 7.4784E-01, 7.8256E-01, -4.7247E-02, Al]
|
|
- [ 4.9809E-01, 4.8141E-01, 4.8315E-01, Al]
|
|
- [ 5.1698E-01, 7.7140E-01, 7.2510E-01, Al]
|
|
- [ 7.4473E-01, 5.0393E-01, 7.3035E-01, Al]
|
|
- [ 7.4394E-01, 7.5533E-01, 5.2682E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.02438288E-03, 5.70583737E-02, -3.41909890E-03, ]
|
|
- [ -5.86007031E-02, -1.84165535E-02, -1.95124092E-02, ]
|
|
- [ -1.49242745E-01, -4.87235318E-03, -5.11326264E-02, ]
|
|
- [ -3.50979620E-02, -8.53512539E-03, -8.18642856E-03, ]
|
|
- [ -4.95244015E-02, 1.28639925E-01, -2.00449423E-02, ]
|
|
- [ -5.49296737E-02, 9.36828351E-02, 2.38236557E-02, ]
|
|
- [ -5.54579844E-02, -2.18043339E-01, -1.17606188E-02, ]
|
|
- [ -4.06735169E-02, 4.40820548E-02, -4.92788562E-02, ]
|
|
- [ -7.16562699E-03, -3.27045590E-02, -4.88464533E-02, ]
|
|
- [ -4.84826977E-03, -1.36034585E-02, 8.19684844E-03, ]
|
|
- [ 1.73437239E-02, 4.31537635E-02, 1.24939999E-02, ]
|
|
- [ -6.52982949E-02, 1.78595113E-01, 1.15607969E-01, ]
|
|
- [ 2.18104573E-02, -2.65593151E-02, 6.20069314E-02, ]
|
|
- [ -1.41216876E-02, -7.94747521E-03, -1.94950902E-02, ]
|
|
- [ 6.85226924E-03, -1.42248548E-01, -1.00007937E-01, ]
|
|
- [ 4.68386870E-03, -6.08181629E-02, 6.48193953E-02, ]
|
|
- [ 1.45829589E-03, -7.65230727E-02, -9.34669325E-02, ]
|
|
- [ 1.39255358E-02, 7.09418283E-02, -1.66251803E-02, ]
|
|
- [ 8.74238184E-02, -4.81372219E-02, 5.95977760E-02, ]
|
|
- [ 3.52578257E-02, 2.25125715E-02, -3.80779364E-02, ]
|
|
- [ 8.84158484E-02, -4.10363237E-02, 1.21775672E-01, ]
|
|
- [ 1.57097252E-01, 1.59832801E-01, -3.34635914E-02, ]
|
|
- [ 6.42445234E-02, 5.75235718E-02, 2.73975662E-02, ]
|
|
- [ 5.28651899E-04, -6.48311520E-02, -9.02917532E-02, ]
|
|
- [ 6.83360225E-02, -5.14931087E-02, 6.23135996E-03, ]
|
|
- [ 8.62753463E-02, 9.48960860E-03, -6.52218675E-02, ]
|
|
- [ -5.89169791E-03, 1.55841830E-02, -3.52691604E-03, ]
|
|
- [ -1.35525774E-02, -5.31532915E-02, 1.00944414E-01, ]
|
|
- [ -1.45749876E-02, 4.09913197E-02, 5.93775555E-02, ]
|
|
- [ -1.41695632E-01, -4.81432612E-02, 4.85876874E-02, ]
|
|
- [ 1.81859289E-02, 9.95659125E-04, 8.94205242E-02, ]
|
|
- [ 3.38120085E-02, -6.01728718E-03, -1.27922717E-01, ]
|
|
force_length_stats: {min: 1.66056655E-02, max: 2.26596299E-01, mean: 1.03401489E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27359325
|
|
2 2.00000 1.22727125
|
|
3 2.00000 1.39171567
|
|
4 2.00000 1.34027646
|
|
5 2.00000 1.34696730
|
|
6 2.00000 1.27761695
|
|
7 2.00000 1.42367028
|
|
8 2.00000 1.30458059
|
|
9 2.00000 1.22771792
|
|
10 2.00000 1.32133809
|
|
11 2.00000 1.31646382
|
|
12 2.00000 1.40835670
|
|
13 2.00000 1.23905378
|
|
14 2.00000 1.36334815
|
|
15 2.00000 1.27432880
|
|
16 2.00000 1.37399258
|
|
17 2.00000 1.46847454
|
|
18 2.00000 1.47587457
|
|
19 2.00000 1.22221172
|
|
20 2.00000 1.26994730
|
|
21 2.00000 1.52450991
|
|
22 2.00000 1.54630904
|
|
23 2.00000 1.42311930
|
|
24 2.00000 1.35670518
|
|
25 2.00000 1.32043338
|
|
26 2.00000 1.34906328
|
|
27 2.00000 1.24189260
|
|
28 2.00000 1.21748058
|
|
29 2.00000 1.37748890
|
|
30 2.00000 1.50354204
|
|
31 2.00000 1.24221841
|
|
32 2.00000 1.30628835
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.80722645018374E-01 -1.82949641699096E-01 1.85327849145128E-01
|
|
2.82996852113761E-01 3.05175389177123E+00 3.55577429738384E+00
|
|
3.58071960945937E+00 -2.15058254718073E-02 3.26473861417850E+00
|
|
3.22004419559421E+00 3.42294225619797E+00 1.25655625983119E-01
|
|
2.28764646941805E-01 -7.64754780424831E-01 6.47465656684933E+00
|
|
3.64690131699872E-03 2.50266023798224E+00 9.47363996205659E+00
|
|
3.31534285293511E+00 4.78957005165341E-01 9.93321297617914E+00
|
|
3.28163713478522E+00 3.11676897815988E+00 6.70470954431815E+00
|
|
-8.81499238430629E-02 6.51884653494630E+00 2.21893708365728E-01
|
|
-5.39378013729042E-02 9.71192132752981E+00 3.02513377368272E+00
|
|
3.14578952968221E+00 6.19469288499217E+00 3.24807004647388E+00
|
|
3.63980371612948E+00 9.02765229550670E+00 -2.79082450678763E-01
|
|
-8.23801222489930E-02 6.71069301226856E+00 6.09117577018748E+00
|
|
2.29994248034392E-01 9.72318731771952E+00 9.84963897056437E+00
|
|
3.20415294638968E+00 6.87836517028870E+00 9.55527654374097E+00
|
|
3.33442861801166E+00 9.70546451746794E+00 6.12887586158305E+00
|
|
6.30487833724869E+00 2.74182129797197E-01 3.46685444749051E-01
|
|
6.32777964637062E+00 3.16670463950141E+00 3.27546078781730E+00
|
|
9.29979757053877E+00 1.07106611706456E-01 3.05460145526914E+00
|
|
9.51631975271143E+00 3.13318333758104E+00 1.03517982179813E-01
|
|
6.17907324630677E+00 1.95205572262926E-01 6.04129823498087E+00
|
|
6.02267063382500E+00 2.85495346583686E+00 9.82956541933212E+00
|
|
9.18952599019953E+00 9.42434934493768E-02 9.27799388629674E+00
|
|
9.60122534574747E+00 3.46005737977251E+00 6.79292656342361E+00
|
|
6.47380381384664E+00 6.45716358363043E+00 -1.07110557869977E-01
|
|
6.16442999347837E+00 9.40451780675438E+00 3.37708059920418E+00
|
|
9.56423311881114E+00 6.29382464369219E+00 3.19249369109171E+00
|
|
9.57984292706948E+00 1.00245414509547E+01 -6.05234612256032E-01
|
|
6.38052783827370E+00 6.16685554289457E+00 6.18918891203098E+00
|
|
6.62247461329925E+00 9.88164941281222E+00 9.28848634203899E+00
|
|
9.54001811379378E+00 6.45540060931595E+00 9.35578996676221E+00
|
|
9.52982300953210E+00 9.67571513763723E+00 6.74855822493609E+00
|
|
Reduced coordinates (xred)
|
|
1.41079348179839E-02 -1.42817831146835E-02 1.44674355304550E-02
|
|
2.20918697981078E-02 2.38232153924374E-01 2.77578009163453E-01
|
|
2.79525340316891E-01 -1.67883102824413E-03 2.54858595954606E-01
|
|
2.51369570303998E-01 2.67208607041215E-01 9.80918235621534E-03
|
|
1.78582862561909E-02 -5.96998267310563E-02 5.05437671104553E-01
|
|
2.84691749960868E-04 1.95367700076678E-01 7.39550348326041E-01
|
|
2.58808965880961E-01 3.73893056335161E-02 7.75426461840682E-01
|
|
2.56177762278315E-01 2.43307492440272E-01 5.23396529611097E-01
|
|
-6.88133675589874E-03 5.08887317326019E-01 1.73219132213683E-02
|
|
-4.21060120007058E-03 7.58151547816534E-01 2.36154080693421E-01
|
|
2.45572953136784E-01 4.83582582747242E-01 2.53557380677118E-01
|
|
2.84137682757961E-01 7.04734761553997E-01 -2.17862959155943E-02
|
|
-6.43092289219305E-03 5.23863623127913E-01 4.75501621404175E-01
|
|
1.79542738512406E-02 7.59031016215419E-01 7.68902339622512E-01
|
|
2.50129035627610E-01 5.36952784565863E-01 7.45923227458312E-01
|
|
2.60298877284282E-01 7.57647503315218E-01 4.78444641809762E-01
|
|
4.92184101268438E-01 2.14037572050895E-02 2.70636568890750E-02
|
|
4.93971869349775E-01 2.47205670530946E-01 2.55695611851468E-01
|
|
7.25979513703261E-01 8.36117187404030E-03 2.38454446156842E-01
|
|
7.42882104036801E-01 2.44588863199144E-01 8.08102905384958E-03
|
|
4.82363251077812E-01 1.52385302312979E-02 4.71607980872824E-01
|
|
4.70153835583528E-01 2.22869123016148E-01 7.67335317668394E-01
|
|
7.17371271678340E-01 7.35702524975619E-03 7.24277430624257E-01
|
|
7.49510175312059E-01 2.70105962511515E-01 5.30283104092397E-01
|
|
5.05371101783501E-01 5.04072098644061E-01 -8.36147992739864E-03
|
|
4.81220140006118E-01 7.34154395531178E-01 2.63628462076829E-01
|
|
7.46622413646459E-01 4.91321205596580E-01 2.49218867376402E-01
|
|
7.47840977913308E-01 7.82555929036278E-01 -4.72470423306816E-02
|
|
4.98089604861335E-01 4.81409488126040E-01 4.83152920533254E-01
|
|
5.16976940928903E-01 7.71401203185966E-01 7.25096513820374E-01
|
|
7.44732093192332E-01 5.03934473795156E-01 7.30350504821406E-01
|
|
7.43936222445909E-01 7.55325147356536E-01 5.26819533562536E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.18043E-01 6.79682E-02 (free atoms)
|
|
5.02438288018950E-03 5.70583737083350E-02 -3.41909890477204E-03
|
|
-5.86007030903130E-02 -1.84165534648403E-02 -1.95124091572803E-02
|
|
-1.49242744805685E-01 -4.87235317564719E-03 -5.11326263822551E-02
|
|
-3.50979619596511E-02 -8.53512539266907E-03 -8.18642856080418E-03
|
|
-4.95244015046659E-02 1.28639925159598E-01 -2.00449422859615E-02
|
|
-5.49296737028027E-02 9.36828351434819E-02 2.38236556837548E-02
|
|
-5.54579843795649E-02 -2.18043339041170E-01 -1.17606188409761E-02
|
|
-4.06735169237235E-02 4.40820547827679E-02 -4.92788562282371E-02
|
|
-7.16562698694635E-03 -3.27045589705147E-02 -4.88464532842474E-02
|
|
-4.84826976891416E-03 -1.36034584963285E-02 8.19684844040306E-03
|
|
1.73437239282429E-02 4.31537635232580E-02 1.24939999396265E-02
|
|
-6.52982949268985E-02 1.78595113141996E-01 1.15607969098446E-01
|
|
2.18104572924606E-02 -2.65593150620494E-02 6.20069314022135E-02
|
|
-1.41216875706247E-02 -7.94747520951431E-03 -1.94950901745694E-02
|
|
6.85226923703727E-03 -1.42248547825175E-01 -1.00007936842246E-01
|
|
4.68386869882544E-03 -6.08181629039406E-02 6.48193953011273E-02
|
|
1.45829588817696E-03 -7.65230726791441E-02 -9.34669325430896E-02
|
|
1.39255358443202E-02 7.09418282818894E-02 -1.66251802759929E-02
|
|
8.74238184468328E-02 -4.81372219286919E-02 5.95977760219411E-02
|
|
3.52578256832102E-02 2.25125715182036E-02 -3.80779363888109E-02
|
|
8.84158484049666E-02 -4.10363236906586E-02 1.21775672035933E-01
|
|
1.57097252348680E-01 1.59832800937776E-01 -3.34635913543862E-02
|
|
6.42445234279790E-02 5.75235717826266E-02 2.73975662163393E-02
|
|
5.28651898505244E-04 -6.48311519695625E-02 -9.02917532287446E-02
|
|
6.83360224775349E-02 -5.14931086764556E-02 6.23135996086193E-03
|
|
8.62753462851521E-02 9.48960860327806E-03 -6.52218675235420E-02
|
|
-5.89169791216619E-03 1.55841830321407E-02 -3.52691603645076E-03
|
|
-1.35525773725918E-02 -5.31532915498653E-02 1.00944413853681E-01
|
|
-1.45749876474880E-02 4.09913196644054E-02 5.93775555224215E-02
|
|
-1.41695631620681E-01 -4.81432611915089E-02 4.85876873693672E-02
|
|
1.81859289287094E-02 9.95659125217391E-04 8.94205242133582E-02
|
|
3.38120085018929E-02 -6.01728717723855E-03 -1.27922717047109E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.43623446952275E-02 -7.30917767203772E-01 4.37986569701298E-02
|
|
7.50675006586909E-01 2.35916049884604E-01 2.49953961304761E-01
|
|
1.91179956096082E+00 6.24148441800406E-02 6.55008943956687E-01
|
|
4.49604892703131E-01 1.09334956280091E-01 1.04868149863901E-01
|
|
6.34407583274770E-01 -1.64787744129446E+00 2.56775710683167E-01
|
|
7.03649120132902E-01 -1.20007711818800E+00 -3.05181029308899E-01
|
|
7.10416779902227E-01 2.79313517311738E+00 1.50653527352904E-01
|
|
5.21027751792898E-01 -5.64691121767257E-01 6.31262148283717E-01
|
|
9.17916817027828E-02 4.18945400412293E-01 6.25723066571209E-01
|
|
6.21063357397904E-02 1.74260303337968E-01 -1.05001628521563E-01
|
|
-2.22173103520792E-01 -5.52799710732935E-01 -1.60048139226616E-01
|
|
8.36471158013570E-01 -2.28780339934896E+00 -1.48093808415110E+00
|
|
-2.79391957916420E-01 3.40224825944853E-01 -7.94308791262356E-01
|
|
1.80898817779702E-01 1.01807157433878E-01 2.49732105136234E-01
|
|
-8.77775689264474E-02 1.82220389764050E+00 1.28110167094917E+00
|
|
-6.00003580319539E-02 7.79080666799479E-01 -8.30336453807441E-01
|
|
-1.86807703275469E-02 9.80260561019836E-01 1.19731140587698E+00
|
|
-1.78386114165742E-01 -9.08764820291003E-01 2.12968559335469E-01
|
|
-1.11989911430393E+00 6.16637812906543E-01 -7.63447510841066E-01
|
|
-4.51652747001922E-01 -2.88386041148188E-01 4.87778365140668E-01
|
|
-1.13260701806762E+00 5.25675306477337E-01 -1.55994635878030E+00
|
|
-2.01241580258659E+00 -2.04745818001291E+00 4.28668605249687E-01
|
|
-8.22972345112411E-01 -7.36876954535447E-01 -3.50962823231307E-01
|
|
-6.77203081985217E-03 8.30487056730096E-01 1.15663735886022E+00
|
|
-8.75384447937222E-01 6.59626722145396E-01 -7.98237210986414E-02
|
|
-1.10518718591280E+00 -1.21561886207992E-01 8.35492122976574E-01
|
|
7.54726502548489E-02 -1.99633384641723E-01 4.51797944269342E-02
|
|
1.73608516142901E-01 6.80893664753774E-01 -1.29309794146565E+00
|
|
1.86705591764322E-01 -5.25098804901034E-01 -7.60626486242219E-01
|
|
1.81512104106092E+00 6.16715175863228E-01 -6.22408275201594E-01
|
|
-2.32961749576768E-01 -1.27543933940348E-02 -1.14547691517312E+00
|
|
-4.33131828909249E-01 7.70814487404259E-02 1.63869000537347E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.37431E-03 4.30246E-04 (free atoms)
|
|
4.20835572680837E-04 -2.88964070520205E-04 4.06896536554161E-04
|
|
4.88051726828923E-04 -3.84896716502785E-04 7.17818884801060E-04
|
|
4.84870355664796E-04 -5.32826278381331E-05 -9.81469178213167E-06
|
|
-6.03440847818051E-05 4.71839359109428E-04 2.83573253063861E-04
|
|
3.85620095395516E-04 -1.37430571274255E-03 9.64722651449156E-05
|
|
-1.10813717571251E-04 -1.23899140058521E-03 -2.21719420063200E-04
|
|
1.53424667256025E-04 5.15581752762567E-04 6.82246565086136E-04
|
|
6.14027123223802E-05 -5.58104865838680E-05 5.21086605726063E-04
|
|
-2.35535521092708E-04 1.43719401531243E-04 3.57652073445324E-04
|
|
-1.30206577140782E-04 2.24949518366173E-04 -3.88641044174155E-04
|
|
-7.39885610006998E-05 -3.85360859285940E-04 1.36630930400581E-04
|
|
8.21809697848894E-04 -8.18688643539123E-04 -3.60782678132395E-04
|
|
-9.90313374751149E-05 5.90921472528001E-04 -5.14147559411178E-04
|
|
4.80828253244605E-04 2.39113304968554E-04 4.51958780333100E-04
|
|
7.35261283442291E-06 6.94340101064969E-04 -3.43688329987652E-04
|
|
2.85318985359589E-04 8.07237368383365E-05 -4.29615643767665E-04
|
|
-2.38337947939700E-04 3.88751554328763E-04 5.54908732322276E-04
|
|
-1.41746751640212E-04 1.21888297110645E-04 1.37211585233888E-04
|
|
-4.62929845976726E-04 1.06007265661460E-04 -1.57492523650200E-04
|
|
-1.06250372218122E-04 -7.34392181005428E-05 1.21757848999744E-04
|
|
-2.79686770227759E-04 3.29975654974008E-04 -5.20098553770618E-04
|
|
-4.87637365836377E-04 -4.00503317371992E-04 4.07229214334718E-04
|
|
-7.59979901304705E-04 3.38967066038604E-04 -6.51650329968212E-04
|
|
-1.49962727397540E-05 3.88885993665827E-04 6.61158701547168E-04
|
|
3.11753814478918E-04 6.94014148180675E-06 -2.17732561275240E-04
|
|
-3.12228231144037E-04 -4.29852492680683E-04 2.34411290419895E-04
|
|
-1.19162866534828E-04 -1.89701098190872E-04 -5.77823075807105E-05
|
|
-1.13666016815782E-04 7.64655879401772E-04 -1.05695983619970E-03
|
|
-1.08596691061231E-04 -4.44546032369240E-04 -3.39225186214564E-04
|
|
1.63626020156396E-04 5.20725141469684E-04 -5.98787970789486E-04
|
|
-9.61409655183255E-05 4.93783613571552E-05 -3.36606661362011E-04
|
|
-1.13614716051382E-04 1.60978673652153E-04 4.33732030716230E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.17023432474786E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.60102E-01
|
|
Relative = 2.23038E-03
|
|
|
|
--- Iteration: ( 8/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.583142231244 -7.158E+01 2.518E-08 1.615E+00
|
|
ETOT 2 -71.583424191848 -2.820E-04 1.765E-10 1.496E+00
|
|
ETOT 3 -71.586959003313 -3.535E-03 9.281E-09 1.205E-03
|
|
ETOT 4 -71.586961815622 -2.812E-06 2.753E-11 1.512E-04
|
|
|
|
At SCF step 4 vres2 = 1.51E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.22980404E-03 sigma(3 2)= -1.46034114E-05
|
|
sigma(2 2)= -4.03046044E-03 sigma(3 1)= 1.76113893E-05
|
|
sigma(3 3)= -4.10438551E-03 sigma(2 1)= 1.02184413E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 8, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.812E-06, res2: 1.512E-04, residm: 2.753E-11, diffor: null, }
|
|
etotal : -7.15869618E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.07632157E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.22980404E-03, 1.02184413E-04, 1.76113893E-05, ]
|
|
- [ 1.02184413E-04, -4.03046044E-03, -1.46034114E-05, ]
|
|
- [ 1.76113893E-05, -1.46034114E-05, -4.10438551E-03, ]
|
|
pressure_GPa: 1.2126E+02
|
|
xred :
|
|
- [ 1.8498E-02, -1.5778E-02, 1.8494E-02, Al]
|
|
- [ 2.5527E-02, 2.3387E-01, 2.8429E-01, Al]
|
|
- [ 2.8059E-01, -2.3203E-03, 2.5340E-01, Al]
|
|
- [ 2.4984E-01, 2.7176E-01, 1.2512E-02, Al]
|
|
- [ 2.0488E-02, -7.0257E-02, 5.0589E-01, Al]
|
|
- [ -2.2369E-03, 1.8539E-01, 7.3795E-01, Al]
|
|
- [ 2.5895E-01, 3.6937E-02, 7.8199E-01, Al]
|
|
- [ 2.5573E-01, 2.4392E-01, 5.2734E-01, Al]
|
|
- [ -9.4727E-03, 5.0946E-01, 1.9665E-02, Al]
|
|
- [ -5.6407E-03, 7.6012E-01, 2.3242E-01, Al]
|
|
- [ 2.4529E-01, 4.8076E-01, 2.5526E-01, Al]
|
|
- [ 2.9077E-01, 7.0114E-01, -2.2460E-02, Al]
|
|
- [ -6.8270E-03, 5.2912E-01, 4.7194E-01, Al]
|
|
- [ 2.2451E-02, 7.6124E-01, 7.7290E-01, Al]
|
|
- [ 2.5036E-01, 5.4027E-01, 7.3988E-01, Al]
|
|
- [ 2.6326E-01, 7.5691E-01, 4.7581E-01, Al]
|
|
- [ 4.8978E-01, 2.3313E-02, 3.0285E-02, Al]
|
|
- [ 4.9289E-01, 2.5032E-01, 2.5669E-01, Al]
|
|
- [ 7.2356E-01, 8.1729E-03, 2.3843E-01, Al]
|
|
- [ 7.4272E-01, 2.4447E-01, 8.3107E-03, Al]
|
|
- [ 4.8184E-01, 1.7503E-02, 4.6949E-01, Al]
|
|
- [ 4.6928E-01, 2.2291E-01, 7.7058E-01, Al]
|
|
- [ 7.1137E-01, 1.2265E-02, 7.1842E-01, Al]
|
|
- [ 7.4936E-01, 2.7233E-01, 5.3469E-01, Al]
|
|
- [ 5.1026E-01, 5.0284E-01, -1.0389E-02, Al]
|
|
- [ 4.8028E-01, 7.3005E-01, 2.6434E-01, Al]
|
|
- [ 7.4525E-01, 4.8983E-01, 2.4850E-01, Al]
|
|
- [ 7.4632E-01, 7.8886E-01, -5.5267E-02, Al]
|
|
- [ 4.9659E-01, 4.7795E-01, 4.8123E-01, Al]
|
|
- [ 5.1502E-01, 7.7546E-01, 7.2029E-01, Al]
|
|
- [ 7.4424E-01, 5.0436E-01, 7.2925E-01, Al]
|
|
- [ 7.4363E-01, 7.5683E-01, 5.2788E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.99844227E-03, 7.08571278E-02, -9.50268140E-03, ]
|
|
- [ -6.91030413E-02, -1.51798536E-02, -2.22398893E-02, ]
|
|
- [ -1.55072231E-01, -8.27127956E-03, -4.07658074E-02, ]
|
|
- [ -3.36195536E-02, -1.61904623E-02, -2.07695114E-02, ]
|
|
- [ -5.60260959E-02, 1.45639092E-01, -2.25316516E-02, ]
|
|
- [ -5.26584205E-02, 9.37643388E-02, 2.49499322E-02, ]
|
|
- [ -4.98537459E-02, -2.13104205E-01, -1.88719772E-02, ]
|
|
- [ -3.97395529E-02, 3.81988428E-02, -4.53716070E-02, ]
|
|
- [ -1.86610100E-03, -3.24536873E-02, -5.38119938E-02, ]
|
|
- [ -5.97497570E-03, -2.40674824E-02, 1.63439135E-02, ]
|
|
- [ 1.41959197E-02, 5.41348462E-02, 1.24103527E-02, ]
|
|
- [ -7.63267133E-02, 1.75871443E-01, 1.13744981E-01, ]
|
|
- [ 1.85928369E-02, -3.09290188E-02, 6.60418437E-02, ]
|
|
- [ -1.99085804E-02, -1.15493875E-02, -1.51731482E-02, ]
|
|
- [ 9.71820666E-03, -1.44489296E-01, -8.81660676E-02, ]
|
|
- [ 7.10483376E-03, -6.31162794E-02, 6.55516837E-02, ]
|
|
- [ 1.15428546E-02, -7.66399968E-02, -1.03694430E-01, ]
|
|
- [ 1.64845245E-02, 5.80700049E-02, -2.46977188E-02, ]
|
|
- [ 9.41956018E-02, -4.73348127E-02, 5.88035494E-02, ]
|
|
- [ 3.83854141E-02, 1.63496195E-02, -3.79412529E-02, ]
|
|
- [ 8.45027774E-02, -4.21845516E-02, 1.23598390E-01, ]
|
|
- [ 1.51162082E-01, 1.66254140E-01, -3.83605817E-02, ]
|
|
- [ 6.91951204E-02, 4.64948508E-02, 3.48198612E-02, ]
|
|
- [ 2.74006133E-03, -6.42573472E-02, -1.10468773E-01, ]
|
|
- [ 6.54488414E-02, -5.21469937E-02, 7.02830969E-03, ]
|
|
- [ 9.51818563E-02, 1.68510845E-02, -7.34678559E-02, ]
|
|
- [ -2.19917956E-03, 1.61649155E-02, 3.24339206E-03, ]
|
|
- [ -1.04177063E-02, -5.45521704E-02, 1.07590384E-01, ]
|
|
- [ -9.65127102E-03, 5.21490226E-02, 7.17304241E-02, ]
|
|
- [ -1.47677086E-01, -5.68641979E-02, 5.49698479E-02, ]
|
|
- [ 1.98859209E-02, 1.39490936E-02, 9.56073362E-02, ]
|
|
- [ 3.37558449E-02, -1.14174002E-02, -1.30599254E-01, ]
|
|
force_length_stats: {min: 1.66331138E-02, max: 2.27951636E-01, mean: 1.07869887E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.31930282
|
|
2 2.00000 1.27204954
|
|
3 2.00000 1.38323618
|
|
4 2.00000 1.34186984
|
|
5 2.00000 1.39987763
|
|
6 2.00000 1.26753608
|
|
7 2.00000 1.45667418
|
|
8 2.00000 1.31227077
|
|
9 2.00000 1.19883630
|
|
10 2.00000 1.32641696
|
|
11 2.00000 1.31812259
|
|
12 2.00000 1.35734591
|
|
13 2.00000 1.27195038
|
|
14 2.00000 1.38399228
|
|
15 2.00000 1.35457529
|
|
16 2.00000 1.40218692
|
|
17 2.00000 1.46836541
|
|
18 2.00000 1.43921173
|
|
19 2.00000 1.21892783
|
|
20 2.00000 1.25189149
|
|
21 2.00000 1.51300068
|
|
22 2.00000 1.56769287
|
|
23 2.00000 1.44601730
|
|
24 2.00000 1.38167458
|
|
25 2.00000 1.33497018
|
|
26 2.00000 1.37930253
|
|
27 2.00000 1.25908764
|
|
28 2.00000 1.27386250
|
|
29 2.00000 1.37736789
|
|
30 2.00000 1.49708584
|
|
31 2.00000 1.25956151
|
|
32 2.00000 1.32363584
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.36956863678035E-01 -2.02119145600116E-01 2.36913516115713E-01
|
|
3.26996044159096E-01 2.99588627470273E+00 3.64172911711683E+00
|
|
3.59436261273703E+00 -2.97236466316782E-02 3.24601186044066E+00
|
|
3.20047146200247E+00 3.48124769726646E+00 1.60275769676973E-01
|
|
2.62445521642050E-01 -8.99987489006758E-01 6.48048952082819E+00
|
|
-2.86543512618889E-02 2.37487411623785E+00 9.45310043358506E+00
|
|
3.31720036097246E+00 4.73157694876593E-01 1.00173333296181E+01
|
|
3.27593035578054E+00 3.12464923250693E+00 6.75516236512709E+00
|
|
-1.21344947300067E-01 6.52623193852360E+00 2.51903083731806E-01
|
|
-7.22567945082020E-02 9.73713175894167E+00 2.97726197419230E+00
|
|
3.14220303002432E+00 6.15856506451708E+00 3.26988148013214E+00
|
|
3.72474320510210E+00 8.98156003016177E+00 -2.87712408276002E-01
|
|
-8.74535253701853E-02 6.77797860722484E+00 6.04556350552657E+00
|
|
2.87595797666798E-01 9.75152546028218E+00 9.90082344726985E+00
|
|
3.20715627990897E+00 6.92086284791459E+00 9.47781448007573E+00
|
|
3.37241314684049E+00 9.69604385352399E+00 6.09511746258607E+00
|
|
6.27403522952474E+00 2.98645768098076E-01 3.87944532464706E-01
|
|
6.31393317127375E+00 3.20659814824906E+00 3.28814975530958E+00
|
|
9.26879517399873E+00 1.04694901664446E-01 3.05427398877522E+00
|
|
9.51426482103544E+00 3.13166027079052E+00 1.06459923186697E-01
|
|
6.17236205610415E+00 2.24217767893670E-01 6.01419272466591E+00
|
|
6.01146059943269E+00 2.85551660588078E+00 9.87115963596852E+00
|
|
9.11269612701793E+00 1.57108954629129E-01 9.20293052490521E+00
|
|
9.59933258222943E+00 3.48855968096224E+00 6.84935919746910E+00
|
|
6.53647412380738E+00 6.44134603803574E+00 -1.33082076925113E-01
|
|
6.15241123191293E+00 9.35194078280496E+00 3.38618937639660E+00
|
|
9.54669004058946E+00 6.27468570737011E+00 3.18332799651904E+00
|
|
9.56037188845453E+00 1.01052626054855E+01 -7.07970690598526E-01
|
|
6.36131328848959E+00 6.12248510869728E+00 6.16452797739329E+00
|
|
6.59745548578888E+00 9.93358898544858E+00 9.22697550765015E+00
|
|
9.53368214582120E+00 6.46079162449072E+00 9.34169195525817E+00
|
|
9.52595697244526E+00 9.69501275405753E+00 6.76220073381443E+00
|
|
Reduced coordinates (xred)
|
|
1.84978035658107E-02 -1.57782315066445E-02 1.84944196811642E-02
|
|
2.55266232754954E-02 2.33870903567739E-01 2.84287987284686E-01
|
|
2.80590367895162E-01 -2.32034712191087E-03 2.53396710416913E-01
|
|
2.49841644184424E-01 2.71760163721035E-01 1.25117696859464E-02
|
|
2.04875504794731E-02 -7.02566345828851E-02 5.05893014896814E-01
|
|
-2.23687363480788E-03 1.85392202672744E-01 7.37946950318896E-01
|
|
2.58953970411589E-01 3.69365882027005E-02 7.81993234162226E-01
|
|
2.55732268210815E-01 2.43922656714046E-01 5.27335079244894E-01
|
|
-9.47267348166020E-03 5.09463851563123E-01 1.96645654747702E-02
|
|
-5.64065530899313E-03 7.60119575249154E-01 2.32417015940071E-01
|
|
2.45292976582695E-01 4.80762300118429E-01 2.55260068706646E-01
|
|
2.90768400086034E-01 7.01136614376407E-01 -2.24599850332554E-02
|
|
-6.82697309681384E-03 5.29116206652993E-01 4.71940945005977E-01
|
|
2.24508819412020E-02 7.61243205330381E-01 7.72898005251355E-01
|
|
2.50363487892972E-01 5.40270323802856E-01 7.39876227952828E-01
|
|
2.63264102017212E-01 7.56912088487431E-01 4.75809325728811E-01
|
|
4.89776364521838E-01 2.33134869709661E-02 3.02845068278459E-02
|
|
4.92890957944867E-01 2.50319917896102E-01 2.56686163568273E-01
|
|
7.23559342232531E-01 8.17290411119794E-03 2.38428882808370E-01
|
|
7.42721687824780E-01 2.44469966494186E-01 8.31068877335651E-03
|
|
4.81839348642010E-01 1.75033386333856E-02 4.69492015977042E-01
|
|
4.69278735318711E-01 2.22913083987571E-01 7.70582329115419E-01
|
|
7.11373624279308E-01 1.22645553964972E-02 7.18417683443030E-01
|
|
7.49362418597145E-01 2.72330966507591E-01 5.34688461941382E-01
|
|
5.10263397643043E-01 5.02837317567193E-01 -1.03889209153094E-02
|
|
4.80281907253156E-01 7.30050022076890E-01 2.64339529773349E-01
|
|
7.45252930569044E-01 4.89827143432483E-01 2.48503356480800E-01
|
|
7.46320990511673E-01 7.88857346251796E-01 -5.52670328336086E-02
|
|
4.96589640006994E-01 4.77945753996665E-01 4.81227789023676E-01
|
|
5.15023847446439E-01 7.75455814632988E-01 7.20294731276358E-01
|
|
7.44237482109383E-01 5.04355318071095E-01 7.29249957475267E-01
|
|
7.43634424078475E-01 7.56831596725803E-01 5.27884522546013E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.13104E-01 6.99823E-02 (free atoms)
|
|
-1.99844226547690E-03 7.08571278249222E-02 -9.50268140409795E-03
|
|
-6.91030413254962E-02 -1.51798536255193E-02 -2.22398893222806E-02
|
|
-1.55072230756927E-01 -8.27127956221572E-03 -4.07658073630493E-02
|
|
-3.36195535532007E-02 -1.61904622631288E-02 -2.07695113994817E-02
|
|
-5.60260958662940E-02 1.45639092425872E-01 -2.25316516269461E-02
|
|
-5.26584205450169E-02 9.37643387823628E-02 2.49499321631050E-02
|
|
-4.98537459400544E-02 -2.13104205249974E-01 -1.88719772266280E-02
|
|
-3.97395528706849E-02 3.81988427675019E-02 -4.53716069775805E-02
|
|
-1.86610100197776E-03 -3.24536873334332E-02 -5.38119937814019E-02
|
|
-5.97497569840782E-03 -2.40674823980088E-02 1.63439135025067E-02
|
|
1.41959196925907E-02 5.41348462126005E-02 1.24103526936734E-02
|
|
-7.63267132674221E-02 1.75871443032165E-01 1.13744980675292E-01
|
|
1.85928369041598E-02 -3.09290187841197E-02 6.60418437441647E-02
|
|
-1.99085804076990E-02 -1.15493874901284E-02 -1.51731481635767E-02
|
|
9.71820666422691E-03 -1.44489295529209E-01 -8.81660675547532E-02
|
|
7.10483376058851E-03 -6.31162793834679E-02 6.55516836717688E-02
|
|
1.15428545734247E-02 -7.66399967817315E-02 -1.03694429976208E-01
|
|
1.64845245001337E-02 5.80700049417505E-02 -2.46977187508884E-02
|
|
9.41956017517598E-02 -4.73348127147028E-02 5.88035494177795E-02
|
|
3.83854141145867E-02 1.63496195359600E-02 -3.79412529116964E-02
|
|
8.45027774255713E-02 -4.21845516035132E-02 1.23598389661062E-01
|
|
1.51162081915456E-01 1.66254139672221E-01 -3.83605816552352E-02
|
|
6.91951204170870E-02 4.64948507542952E-02 3.48198612437440E-02
|
|
2.74006132653959E-03 -6.42573472253165E-02 -1.10468772569016E-01
|
|
6.54488414022835E-02 -5.21469936563738E-02 7.02830968567120E-03
|
|
9.51818563168204E-02 1.68510844695218E-02 -7.34678558558732E-02
|
|
-2.19917956233317E-03 1.61649155049360E-02 3.24339206365319E-03
|
|
-1.04177063157065E-02 -5.45521704063549E-02 1.07590384254965E-01
|
|
-9.65127102342752E-03 5.21490226158784E-02 7.17304240833302E-02
|
|
-1.47677086196857E-01 -5.68641978772786E-02 5.49698478777924E-02
|
|
1.98859209268738E-02 1.39490935855469E-02 9.56073361783619E-02
|
|
3.37558449048792E-02 -1.14174002410588E-02 -1.30599254378158E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.56000454207591E-02 -9.07679807437253E-01 1.21729348786495E-01
|
|
8.85209959379607E-01 1.94453924942903E-01 2.84892982218415E-01
|
|
1.98647527599624E+00 1.05955091191983E-01 5.22209992320662E-01
|
|
4.30666481016500E-01 2.07399821590681E-01 2.66057441027361E-01
|
|
7.17694288047227E-01 -1.86563677397542E+00 2.88630457341179E-01
|
|
6.74554367181667E-01 -1.20112117980207E+00 -3.19608631009376E-01
|
|
6.38626485492097E-01 2.72986486925216E+00 2.41750028273105E-01
|
|
5.09063672273474E-01 -4.89327175851700E-01 5.81210285382806E-01
|
|
2.39047538353351E-02 4.15731734741280E-01 6.89331640339759E-01
|
|
7.65394386966041E-02 3.08304449518492E-01 -2.09365531967110E-01
|
|
-1.81849731262086E-01 -6.93467379983413E-01 -1.58976618005956E-01
|
|
9.77745196955677E-01 -2.25291318524203E+00 -1.45707320245049E+00
|
|
-2.38174240742287E-01 3.96200730624574E-01 -8.45996018362750E-01
|
|
2.55028915022625E-01 1.47947653748544E-01 1.94368027975418E-01
|
|
-1.24490227368747E-01 1.85090787572917E+00 1.12940732537639E+00
|
|
-9.10129204731388E-02 8.08519538902224E-01 -8.39717067835359E-01
|
|
-1.47863967085571E-01 9.81758358773980E-01 1.32832564799522E+00
|
|
-2.11166758846713E-01 -7.43876763303824E-01 3.16377777198880E-01
|
|
-1.20664565844004E+00 6.06358950875343E-01 -7.53273468041755E-01
|
|
-4.91717154807855E-01 -2.09438626255647E-01 4.86027449798832E-01
|
|
-1.08248057882157E+00 5.40384106041004E-01 -1.58329537155820E+00
|
|
-1.93638626933699E+00 -2.12971552920115E+00 4.91399051003563E-01
|
|
-8.86389492542884E-01 -5.95599038162522E-01 -4.46042422532361E-01
|
|
-3.51001855929721E-02 8.23136617956305E-01 1.41510497660909E+00
|
|
-8.38399658363252E-01 6.68002988738149E-01 -9.00326470734481E-02
|
|
-1.21927957941847E+00 -2.15862392054574E-01 9.41123233513735E-01
|
|
2.81714901934879E-02 -2.07072567618230E-01 -4.15478523353973E-02
|
|
1.33450817904201E-01 6.98813302905406E-01 -1.37823282230611E+00
|
|
1.23632781810107E-01 -6.68028979709403E-01 -9.18866732507461E-01
|
|
1.89174347418174E+00 7.28430374807939E-01 -7.04163751314520E-01
|
|
-2.54738647073254E-01 -1.78687888830856E-01 -1.22472997644482E+00
|
|
-4.32412373231503E-01 1.46256897087963E-01 1.67297644858420E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.38510E-03 4.30246E-04 (free atoms)
|
|
5.18655481767535E-04 -2.34365605670491E-04 4.83644374881528E-04
|
|
4.67056511573753E-04 -5.02125358077302E-04 8.19405614766145E-04
|
|
2.73199413401079E-04 -7.17409962570266E-05 -1.24276719464746E-04
|
|
-1.47858325870100E-04 5.51220613400580E-04 3.30353809459874E-04
|
|
3.62096680434195E-04 -1.38509815606464E-03 7.39413537553611E-05
|
|
-2.46945010638226E-04 -1.28152729296767E-03 -2.14569997211319E-04
|
|
7.16123597155822E-05 1.59565089367134E-04 7.94733145659487E-04
|
|
-1.32964931033458E-05 3.01944809862535E-05 5.18013735270505E-04
|
|
-3.02048609932596E-04 1.00794988662850E-04 3.27248662364627E-04
|
|
-1.65812959988570E-04 2.48049022322839E-04 -4.53745411156932E-04
|
|
-5.03797449260579E-05 -3.78639653554409E-04 1.90841281931620E-04
|
|
8.54796765988067E-04 -6.04071694802760E-04 -1.93581503452281E-04
|
|
-6.85986652963886E-05 6.52485206353344E-04 -4.85411446371004E-04
|
|
5.50138636419950E-04 2.71630318190424E-04 4.95654506504331E-04
|
|
2.12515701467239E-05 5.35004500878015E-04 -6.23269606718867E-04
|
|
3.49072703524476E-04 -2.81446655181104E-05 -3.77799010781356E-04
|
|
-2.88597384792491E-04 3.02721890776919E-04 4.75693768312662E-04
|
|
-1.42558771961312E-04 3.01950828814014E-04 1.34425775283959E-04
|
|
-3.74278541564248E-04 2.46929592891219E-05 -6.14213715195762E-05
|
|
-5.36656556350969E-05 -3.62304407644001E-05 6.46864095382344E-05
|
|
-1.49083498938172E-04 3.10314727127852E-04 -3.71641618235089E-04
|
|
-2.58239935348550E-04 -1.51303452793090E-04 4.20044357372553E-04
|
|
-7.78258853991987E-04 5.28976785035397E-04 -7.25722206111375E-04
|
|
-1.81406224970480E-05 3.28872891434018E-04 6.13859297372578E-04
|
|
5.16569655016917E-04 -9.68370590659871E-05 -2.47914706771581E-04
|
|
-1.96403891471725E-04 -4.98820243127064E-04 1.48689454323206E-04
|
|
-1.57566720269414E-04 -1.93459518442176E-04 -8.18840793577804E-05
|
|
-1.68013893172803E-04 8.03626070003159E-04 -1.05540763880357E-03
|
|
-1.64624428440479E-04 -4.53265678157475E-04 -2.87765839705769E-04
|
|
-9.41617115466202E-05 5.30744098988824E-04 -6.20293959967248E-04
|
|
-7.68039438070007E-05 4.92186129069619E-05 -2.18843552281440E-04
|
|
-6.91121147960468E-05 1.85566730724901E-04 2.52313121113267E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15869618156223E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.15381E-01
|
|
Relative = 1.61047E-03
|
|
|
|
--- Iteration: ( 9/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.535299977713 -7.154E+01 5.744E-07 6.200E-01
|
|
ETOT 2 -71.535448907415 -1.489E-04 7.389E-11 5.600E-01
|
|
ETOT 3 -71.536773681372 -1.325E-03 2.322E-09 4.561E-04
|
|
|
|
At SCF step 3 vres2 = 4.56E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.29606124E-03 sigma(3 2)= 1.58266030E-05
|
|
sigma(2 2)= -4.05015348E-03 sigma(3 1)= 2.01102469E-05
|
|
sigma(3 3)= -4.15390223E-03 sigma(2 1)= 1.41961541E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 9, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.325E-03, res2: 4.561E-04, residm: 2.322E-09, diffor: null, }
|
|
etotal : -7.15367737E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.08827199E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.29606124E-03, 1.41961541E-04, 2.01102469E-05, ]
|
|
- [ 1.41961541E-04, -4.05015348E-03, 1.58266030E-05, ]
|
|
- [ 2.01102469E-05, 1.58266030E-05, -4.15390223E-03, ]
|
|
pressure_GPa: 1.2259E+02
|
|
xred :
|
|
- [ 2.3287E-02, -1.6253E-02, 2.2761E-02, Al]
|
|
- [ 2.8159E-02, 2.2883E-01, 2.9129E-01, Al]
|
|
- [ 2.7920E-01, -3.1615E-03, 2.5112E-01, Al]
|
|
- [ 2.4761E-01, 2.7649E-01, 1.5138E-02, Al]
|
|
- [ 2.2451E-02, -7.9449E-02, 5.0602E-01, Al]
|
|
- [ -5.8757E-03, 1.7598E-01, 7.3660E-01, Al]
|
|
- [ 2.5829E-01, 3.2922E-02, 7.8889E-01, Al]
|
|
- [ 2.5459E-01, 2.4523E-01, 5.3091E-01, Al]
|
|
- [ -1.2350E-02, 5.0956E-01, 2.1350E-02, Al]
|
|
- [ -7.3101E-03, 7.6188E-01, 2.2858E-01, Al]
|
|
- [ 2.4522E-01, 4.7856E-01, 2.5734E-01, Al]
|
|
- [ 2.9679E-01, 7.0009E-01, -2.1323E-02, Al]
|
|
- [ -6.9552E-03, 5.3438E-01, 4.6912E-01, Al]
|
|
- [ 2.7062E-02, 7.6348E-01, 7.7704E-01, Al]
|
|
- [ 2.5078E-01, 5.4153E-01, 7.3178E-01, Al]
|
|
- [ 2.6664E-01, 7.5506E-01, 4.7400E-01, Al]
|
|
- [ 4.8732E-01, 2.4146E-02, 3.2111E-02, Al]
|
|
- [ 4.9198E-01, 2.5470E-01, 2.5737E-01, Al]
|
|
- [ 7.2246E-01, 7.1849E-03, 2.3937E-01, Al]
|
|
- [ 7.4318E-01, 2.4461E-01, 7.9368E-03, Al]
|
|
- [ 4.8266E-01, 1.9295E-02, 4.6921E-01, Al]
|
|
- [ 4.7081E-01, 2.2571E-01, 7.7352E-01, Al]
|
|
- [ 7.0593E-01, 1.8422E-02, 7.1256E-01, Al]
|
|
- [ 7.4925E-01, 2.7371E-01, 5.3770E-01, Al]
|
|
- [ 5.1672E-01, 5.0062E-01, -1.2500E-02, Al]
|
|
- [ 4.8082E-01, 7.2582E-01, 2.6391E-01, Al]
|
|
- [ 7.4371E-01, 4.8845E-01, 2.4777E-01, Al]
|
|
- [ 7.4448E-01, 7.9488E-01, -6.2301E-02, Al]
|
|
- [ 4.9478E-01, 4.7500E-01, 4.8030E-01, Al]
|
|
- [ 5.1044E-01, 7.7897E-01, 7.1593E-01, Al]
|
|
- [ 7.4402E-01, 5.0505E-01, 7.2962E-01, Al]
|
|
- [ 7.4386E-01, 7.5830E-01, 5.2690E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.42426841E-02, 8.33155562E-02, -1.78629913E-02, ]
|
|
- [ -7.80917805E-02, -8.32290471E-03, -2.56431947E-02, ]
|
|
- [ -1.40657770E-01, -1.18020368E-02, -1.91180079E-02, ]
|
|
- [ -2.86722457E-02, -2.63771975E-02, -3.61915341E-02, ]
|
|
- [ -5.68794549E-02, 1.54706842E-01, -2.41972492E-02, ]
|
|
- [ -3.92807339E-02, 9.07411240E-02, 2.64500254E-02, ]
|
|
- [ -2.75102888E-02, -1.77419884E-01, -3.13009312E-02, ]
|
|
- [ -3.46252959E-02, 2.62266988E-02, -3.57366588E-02, ]
|
|
- [ 4.03302940E-03, -3.07186727E-02, -5.66479824E-02, ]
|
|
- [ -7.55973703E-03, -3.63297667E-02, 2.53990153E-02, ]
|
|
- [ 7.19034914E-03, 6.30455260E-02, 1.17458038E-02, ]
|
|
- [ -8.23389450E-02, 1.52734850E-01, 9.33160019E-02, ]
|
|
- [ 1.40441292E-02, -3.67209564E-02, 6.74344899E-02, ]
|
|
- [ -2.62029575E-02, -1.75860719E-02, -1.05966328E-02, ]
|
|
- [ 1.16148824E-02, -1.32410801E-01, -5.39226892E-02, ]
|
|
- [ 7.34234106E-03, -5.65580342E-02, 5.84464096E-02, ]
|
|
- [ 2.53460673E-02, -7.06399466E-02, -1.03769610E-01, ]
|
|
- [ 1.80324930E-02, 3.08164238E-02, -3.38421681E-02, ]
|
|
- [ 9.36717382E-02, -4.11397170E-02, 5.19779450E-02, ]
|
|
- [ 4.06786243E-02, 5.81656195E-03, -3.41619796E-02, ]
|
|
- [ 6.53275385E-02, -3.81594813E-02, 1.06210363E-01, ]
|
|
- [ 1.16363777E-01, 1.52561456E-01, -4.09678305E-02, ]
|
|
- [ 6.87551102E-02, 1.63336069E-02, 4.56858564E-02, ]
|
|
- [ 6.01590386E-03, -5.31681782E-02, -1.28158973E-01, ]
|
|
- [ 4.91081852E-02, -4.16985473E-02, 8.75376250E-03, ]
|
|
- [ 9.86396040E-02, 2.63478000E-02, -7.60691643E-02, ]
|
|
- [ 4.04126439E-03, 1.67132967E-02, 1.19263959E-02, ]
|
|
- [ -6.52806272E-03, -5.24368234E-02, 1.07552080E-01, ]
|
|
- [ -1.37971840E-03, 6.28285639E-02, 8.28320754E-02, ]
|
|
- [ -1.31342733E-01, -6.01930960E-02, 5.73469178E-02, ]
|
|
- [ 2.22946609E-02, 2.51596168E-02, 9.19249406E-02, ]
|
|
- [ 2.28127092E-02, -1.56658068E-02, -1.18814485E-01, ]
|
|
force_length_stats: {min: 2.09261803E-02, max: 1.97016528E-01, mean: 1.02721012E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.42072236
|
|
2 2.00000 1.23833801
|
|
3 2.00000 1.34744624
|
|
4 2.00000 1.34635418
|
|
5 2.00000 1.39947124
|
|
6 2.00000 1.22427397
|
|
7 2.00000 1.46017916
|
|
8 2.00000 1.30216692
|
|
9 2.00000 1.18752403
|
|
10 2.00000 1.30794699
|
|
11 2.00000 1.34839616
|
|
12 2.00000 1.26384777
|
|
13 2.00000 1.22820031
|
|
14 2.00000 1.40184047
|
|
15 2.00000 1.29759044
|
|
16 2.00000 1.48577525
|
|
17 2.00000 1.50226365
|
|
18 2.00000 1.49275849
|
|
19 2.00000 1.22152470
|
|
20 2.00000 1.26551068
|
|
21 2.00000 1.51795324
|
|
22 2.00000 1.57392985
|
|
23 2.00000 1.48912288
|
|
24 2.00000 1.35696518
|
|
25 2.00000 1.35827555
|
|
26 2.00000 1.43481421
|
|
27 2.00000 1.24086413
|
|
28 2.00000 1.28805994
|
|
29 2.00000 1.38523640
|
|
30 2.00000 1.41940942
|
|
31 2.00000 1.24606398
|
|
32 2.00000 1.31909301
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.98304181317676E-01 -2.08196414218473E-01 2.91568288464399E-01
|
|
3.60717994864677E-01 2.93131014425999E+00 3.73144361160808E+00
|
|
3.57656624215963E+00 -4.04989651016163E-02 3.21682377129554E+00
|
|
3.17186483888731E+00 3.54186992246249E+00 1.93913156066223E-01
|
|
2.87597916842836E-01 -1.01774401365267E+00 6.48213345338382E+00
|
|
-7.52672879944326E-02 2.25433085042759E+00 9.43581347012568E+00
|
|
3.30870160679271E+00 4.21737159347319E-01 1.01057447556460E+01
|
|
3.26126084939464E+00 3.14138045927171E+00 6.80099006454591E+00
|
|
-1.58202109550181E-01 6.52748361617463E+00 2.73490627887253E-01
|
|
-9.36421817702473E-02 9.75973596898962E+00 2.92813289462286E+00
|
|
3.14126450910967E+00 6.13032504037922E+00 3.29646353843420E+00
|
|
3.80190843560776E+00 8.96810987149628E+00 -2.73146123929751E-01
|
|
-8.90958063233495E-02 6.84534923309340E+00 6.00942255597524E+00
|
|
3.46658829567905E-01 9.78021159899103E+00 9.95383879707827E+00
|
|
3.21250968946382E+00 6.93699878008185E+00 9.37408886548783E+00
|
|
3.41563875385123E+00 9.67235302195478E+00 6.07189362662404E+00
|
|
6.24259616141822E+00 3.09315811986328E-01 4.11344009224668E-01
|
|
6.30220851826025E+00 3.26269471800357E+00 3.29686668416980E+00
|
|
9.25465397631560E+00 9.20391810783504E-02 3.06634539207870E+00
|
|
9.52012230555425E+00 3.13344359587587E+00 1.01670659154616E-01
|
|
6.18285416808690E+00 2.47168020270782E-01 6.01054778060644E+00
|
|
6.03110282715631E+00 2.89128140289843E+00 9.90873884488065E+00
|
|
9.04293119283273E+00 2.35991790099511E-01 9.12783903303045E+00
|
|
9.59783274987240E+00 3.50628364407650E+00 6.88799377055834E+00
|
|
6.61914948255864E+00 6.41294754352001E+00 -1.60124385497753E-01
|
|
6.15933087061267E+00 9.29775052323320E+00 3.38066365340815E+00
|
|
9.52695515309134E+00 6.25708004954345E+00 3.17394570643664E+00
|
|
9.53678185506909E+00 1.01823974092749E+01 -7.98075208570974E-01
|
|
6.33816701699317E+00 6.08477128208367E+00 6.15260332920702E+00
|
|
6.53875450854774E+00 9.97862024876015E+00 9.17103034226103E+00
|
|
9.53092637467496E+00 6.46966216572764E+00 9.34641761399326E+00
|
|
9.52884637673419E+00 9.71379633961059E+00 6.74957742174344E+00
|
|
Reduced coordinates (xred)
|
|
2.32868213362745E-02 -1.62526474799745E-02 2.27609905124433E-02
|
|
2.81590940565712E-02 2.28829831714285E-01 2.91291460703207E-01
|
|
2.79201111800127E-01 -3.16151171753445E-03 2.51118171061323E-01
|
|
2.47608496400258E-01 2.76492577865925E-01 1.51376390371759E-02
|
|
2.24510473725867E-02 -7.94491813936507E-02 5.06021346868370E-01
|
|
-5.87566651010403E-03 1.75982111664917E-01 7.36597460587485E-01
|
|
2.58290523559150E-01 3.29224948748883E-02 7.88894984827948E-01
|
|
2.54587107681080E-01 2.45228763409189E-01 5.30912573344723E-01
|
|
-1.23498914559080E-02 5.09561562542907E-01 2.13497757913547E-02
|
|
-7.31008444732610E-03 7.61884150584670E-01 2.28581802858927E-01
|
|
2.45219711874291E-01 4.78557770521407E-01 2.57335170837954E-01
|
|
2.96792227604040E-01 7.00086641022348E-01 -2.13228824301133E-02
|
|
-6.95517613765414E-03 5.34375428032271E-01 4.69119637468793E-01
|
|
2.70615792012416E-02 7.63482560420846E-01 7.77036596180974E-01
|
|
2.50781396523327E-01 5.41529959413103E-01 7.31778990280080E-01
|
|
2.66638466342797E-01 7.55062687115908E-01 4.73996379908200E-01
|
|
4.87322104716489E-01 2.41464334103300E-02 3.21111638739007E-02
|
|
4.91975684485577E-01 2.54699041218077E-01 2.57366642011694E-01
|
|
7.22455423599969E-01 7.18494778129199E-03 2.39371224986628E-01
|
|
7.43178946569418E-01 2.44609180005922E-01 7.93681960613709E-03
|
|
4.82658405002881E-01 1.92949274216067E-02 4.69207477018457E-01
|
|
4.70812086429064E-01 2.25705027548668E-01 7.73515912949309E-01
|
|
7.05927493585693E-01 1.84224660499228E-02 7.12555740283408E-01
|
|
7.49245335665293E-01 2.73714570185519E-01 5.37704431737575E-01
|
|
5.16717367881236E-01 5.00620417136613E-01 -1.24999520294889E-02
|
|
4.80822082015041E-01 7.25819712976831E-01 2.63908169664961E-01
|
|
7.43712346064898E-01 4.88452775140004E-01 2.47770937270620E-01
|
|
7.44479457850827E-01 7.94878798538244E-01 -6.23009530500370E-02
|
|
4.94782749179794E-01 4.75001661364846E-01 4.80296903138722E-01
|
|
5.10441413625897E-01 7.78971135734594E-01 7.15927427186653E-01
|
|
7.44022355556203E-01 5.05047788113008E-01 7.29618861357788E-01
|
|
7.43859982570975E-01 7.58297918783028E-01 5.26899096154836E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77420E-01 6.51133E-02 (free atoms)
|
|
-1.42426840824626E-02 8.33155562147962E-02 -1.78629912654063E-02
|
|
-7.80917804513925E-02 -8.32290471068249E-03 -2.56431946898694E-02
|
|
-1.40657770320113E-01 -1.18020367966588E-02 -1.91180078712216E-02
|
|
-2.86722457276855E-02 -2.63771974975612E-02 -3.61915340758009E-02
|
|
-5.68794548553456E-02 1.54706842027350E-01 -2.41972492454052E-02
|
|
-3.92807339475610E-02 9.07411239592303E-02 2.64500254289554E-02
|
|
-2.75102887621326E-02 -1.77419884282060E-01 -3.13009312298024E-02
|
|
-3.46252958715538E-02 2.62266987799973E-02 -3.57366588357078E-02
|
|
4.03302940448737E-03 -3.07186727247859E-02 -5.66479823891578E-02
|
|
-7.55973703090348E-03 -3.63297666558389E-02 2.53990152828799E-02
|
|
7.19034914285071E-03 6.30455260334825E-02 1.17458038189861E-02
|
|
-8.23389449851682E-02 1.52734849807781E-01 9.33160018915535E-02
|
|
1.40441291547595E-02 -3.67209564479759E-02 6.74344899154478E-02
|
|
-2.62029574743034E-02 -1.75860718774033E-02 -1.05966327635102E-02
|
|
1.16148823513921E-02 -1.32410800931054E-01 -5.39226891574320E-02
|
|
7.34234106498986E-03 -5.65580341914666E-02 5.84464095562173E-02
|
|
2.53460673035188E-02 -7.06399465992552E-02 -1.03769610006246E-01
|
|
1.80324929658082E-02 3.08164238404135E-02 -3.38421681208183E-02
|
|
9.36717381780814E-02 -4.11397170445527E-02 5.19779450350858E-02
|
|
4.06786243051224E-02 5.81656194741765E-03 -3.41619796313180E-02
|
|
6.53275385315611E-02 -3.81594812793188E-02 1.06210362644736E-01
|
|
1.16363777310667E-01 1.52561455739114E-01 -4.09678304806768E-02
|
|
6.87551102202608E-02 1.63336068953668E-02 4.56858563645114E-02
|
|
6.01590385925242E-03 -5.31681781727698E-02 -1.28158973123847E-01
|
|
4.91081851931450E-02 -4.16985473391178E-02 8.75376249856462E-03
|
|
9.86396040196725E-02 2.63478000038422E-02 -7.60691643284553E-02
|
|
4.04126438914251E-03 1.67132966928003E-02 1.19263958599812E-02
|
|
-6.52806272365406E-03 -5.24368234136500E-02 1.07552080483338E-01
|
|
-1.37971840118955E-03 6.28285639445285E-02 8.28320753823815E-02
|
|
-1.31342732848872E-01 -6.01930959546965E-02 5.73469177638943E-02
|
|
2.22946609117693E-02 2.51596168174288E-02 9.19249406433340E-02
|
|
2.28127091758564E-02 -1.56658067847015E-02 -1.18814485355192E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.82448783096346E-01 -1.06727227511154E+00 2.28824918109855E-01
|
|
1.00035570758234E+00 1.06616409343843E-01 3.28489323977226E-01
|
|
1.80182603780065E+00 1.51184091365199E-01 2.44901680830348E-01
|
|
3.67291467771651E-01 3.37891899943759E-01 4.63613551511010E-01
|
|
7.28625816696977E-01 -1.98179464637036E+00 3.09966762833641E-01
|
|
5.03186201868257E-01 -1.16239379791774E+00 -3.38824825744919E-01
|
|
3.52406799042919E-01 2.27274871765319E+00 4.00964929053768E-01
|
|
4.43550040114604E-01 -3.35964011371765E-01 4.57786599685416E-01
|
|
-5.16631066714832E-02 3.93506197604507E-01 7.25660654405111E-01
|
|
9.68402313658736E-02 4.65384310861296E-01 -3.25361385773692E-01
|
|
-9.21083725199176E-02 -8.07613188488910E-01 -1.50463746921212E-01
|
|
1.05476188526000E+00 -1.95653342603768E+00 -1.19537798423080E+00
|
|
-1.79905294472469E-01 4.70395452098571E-01 -8.63835815816887E-01
|
|
3.35659885245826E-01 2.25277580749536E-01 1.35742865700566E-01
|
|
-1.48786642921333E-01 1.69618235992681E+00 6.90749648106704E-01
|
|
-9.40553890425202E-02 7.24508417992687E-01 -7.48698506415144E-01
|
|
-3.24683122158076E-01 9.04897715936459E-01 1.32928870418001E+00
|
|
-2.30996234892004E-01 -3.94758389395697E-01 4.33518173627683E-01
|
|
-1.19993496606122E+00 5.26999775340721E-01 -6.65837475899449E-01
|
|
-5.21093177348618E-01 -7.45101585464200E-02 4.37614959077184E-01
|
|
-8.36845768589298E-01 4.88822955188074E-01 -1.36055474547906E+00
|
|
-1.49061998734965E+00 -1.95431224801805E+00 5.24797908457469E-01
|
|
-8.80752961921541E-01 -2.09233504329649E-01 -5.85235820029391E-01
|
|
-7.70637284370235E-02 6.81084362393181E-01 1.64171644571648E+00
|
|
-6.29075852324187E-01 5.34158391414099E-01 -1.12135697606613E-01
|
|
-1.26357332749201E+00 -3.37515318049218E-01 9.74445995047512E-01
|
|
-5.17685968249155E-02 -2.14097330634772E-01 -1.52777130966359E-01
|
|
8.36244834900085E-02 6.71715707928857E-01 -1.37774215099157E+00
|
|
1.76741927192381E-02 -8.04833904129411E-01 -1.06107888564831E+00
|
|
1.68250040779405E+00 7.71073559179662E-01 -7.34614016555485E-01
|
|
-2.85594606279765E-01 -3.22294691431263E-01 -1.17755848964111E+00
|
|
-2.92230804542720E-01 2.00678984912026E-01 1.52201355740001E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.28292E-03 4.30246E-04 (free atoms)
|
|
5.94699371243250E-04 -1.29367623923282E-04 5.37521917209174E-04
|
|
3.94707528430840E-04 -6.08765927402536E-04 8.88951552995604E-04
|
|
-1.73159238716961E-05 -9.58583192490762E-05 -2.41352664830504E-04
|
|
-2.42860413705916E-04 6.01844856697402E-04 3.45696813556241E-04
|
|
2.98873710778648E-04 -1.28292164472095E-03 3.83493095152625E-05
|
|
-3.97844509605934E-04 -1.25812105040175E-03 -1.91895635177632E-04
|
|
-3.24011430733791E-05 -2.84311491503494E-04 8.73003797041503E-04
|
|
-1.02104757329879E-04 1.23560308079038E-04 4.88004363466936E-04
|
|
-3.54234531285504E-04 4.44528717931356E-05 2.62224229059018E-04
|
|
-2.00657090398934E-04 2.42388281762059E-04 -4.90956912223111E-04
|
|
-2.32223635145434E-05 -3.26819039562965E-04 2.44447934922970E-04
|
|
8.21637267143478E-04 -3.05311253854117E-04 2.73161538921822E-05
|
|
-3.44059331419505E-05 6.81740402667231E-04 -4.15026328756084E-04
|
|
5.90488082153958E-04 2.88666916897471E-04 5.27336708652556E-04
|
|
4.20318404777256E-05 2.99968480563669E-04 -9.14233354842699E-04
|
|
4.10539642247086E-04 -1.65955136117849E-04 -2.89738977771326E-04
|
|
-3.15257812362915E-04 1.79506831010153E-04 3.29468326585282E-04
|
|
-1.29714492375778E-04 4.84074640141123E-04 1.08844817862618E-04
|
|
-2.30548176083016E-04 -7.50752927451352E-05 5.79943583572656E-05
|
|
1.83176864658260E-05 9.27264899762456E-07 -8.43995738670735E-06
|
|
1.71111673756792E-05 2.63796222597731E-04 -1.58456413289876E-04
|
|
3.90484971702341E-05 1.79768200344614E-04 4.01320884167260E-04
|
|
-7.43028391744236E-04 7.15765664617646E-04 -7.60215085352723E-04
|
|
-1.72227546857106E-05 2.35311400170151E-04 4.83416854639739E-04
|
|
7.33507948359293E-04 -2.22375741810659E-04 -2.68277064744770E-04
|
|
-2.80524435168105E-05 -5.40361173600655E-04 1.98685709247145E-05
|
|
-1.88475670123314E-04 -1.86215097810756E-04 -9.38809433268161E-05
|
|
-2.17527387136562E-04 7.99631752199226E-04 -9.77823331667215E-04
|
|
-2.14004202465808E-04 -4.16370042148604E-04 -1.86732813356178E-04
|
|
-4.19889265113248E-04 4.91768943138001E-04 -5.95324667623040E-04
|
|
-4.64532544353467E-05 7.17939387252104E-05 -4.96738156000634E-05
|
|
-5.74222587553502E-06 1.92861858548203E-04 8.26137310041662E-06
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15367736813718E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 5.01881E-02
|
|
Relative = 7.01325E-04
|
|
|
|
--- Iteration: (10/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.531773614644 -7.153E+01 4.747E-07 1.960E-01
|
|
ETOT 2 -71.531850910979 -7.730E-05 4.551E-11 1.727E-01
|
|
ETOT 3 -71.532262712472 -4.118E-04 2.549E-10 4.950E-04
|
|
|
|
At SCF step 3 vres2 = 4.95E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.31938222E-03 sigma(3 2)= 4.02961370E-05
|
|
sigma(2 2)= -4.03778569E-03 sigma(3 1)= 1.28267066E-05
|
|
sigma(3 3)= -4.16814576E-03 sigma(2 1)= 1.71511059E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 10, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -4.118E-04, res2: 4.950E-04, residm: 2.549E-10, diffor: null, }
|
|
etotal : -7.15322627E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.09664494E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.31938222E-03, 1.71511059E-04, 1.28267066E-05, ]
|
|
- [ 1.71511059E-04, -4.03778569E-03, 4.02961370E-05, ]
|
|
- [ 1.28267066E-05, 4.02961370E-05, -4.16814576E-03, ]
|
|
pressure_GPa: 1.2284E+02
|
|
xred :
|
|
- [ 2.7976E-02, -1.5410E-02, 2.6856E-02, Al]
|
|
- [ 2.9615E-02, 2.2352E-01, 2.9807E-01, Al]
|
|
- [ 2.7553E-01, -4.2133E-03, 2.4847E-01, Al]
|
|
- [ 2.4486E-01, 2.8093E-01, 1.7256E-02, Al]
|
|
- [ 2.3559E-02, -8.6417E-02, 5.0577E-01, Al]
|
|
- [ -1.0238E-02, 1.6777E-01, 7.3563E-01, Al]
|
|
- [ 2.5717E-01, 2.5971E-02, 7.9548E-01, Al]
|
|
- [ 2.5286E-01, 2.4699E-01, 5.3401E-01, Al]
|
|
- [ -1.5239E-02, 5.0917E-01, 2.2176E-02, Al]
|
|
- [ -9.1444E-03, 7.6312E-01, 2.2505E-01, Al]
|
|
- [ 2.4526E-01, 4.7730E-01, 2.5965E-01, Al]
|
|
- [ 3.0166E-01, 7.0145E-01, -1.8667E-02, Al]
|
|
- [ -6.8627E-03, 5.3919E-01, 4.6730E-01, Al]
|
|
- [ 3.1376E-02, 7.6550E-01, 7.8112E-01, Al]
|
|
- [ 2.5140E-01, 5.4071E-01, 7.2261E-01, Al]
|
|
- [ 2.7022E-01, 7.5226E-01, 4.7307E-01, Al]
|
|
- [ 4.8521E-01, 2.3874E-02, 3.2330E-02, Al]
|
|
- [ 4.9132E-01, 2.5969E-01, 2.5753E-01, Al]
|
|
- [ 7.2282E-01, 5.5144E-03, 2.4117E-01, Al]
|
|
- [ 7.4430E-01, 2.4484E-01, 7.0079E-03, Al]
|
|
- [ 4.8454E-01, 2.0525E-02, 4.7061E-01, Al]
|
|
- [ 4.7424E-01, 2.3101E-01, 7.7587E-01, Al]
|
|
- [ 7.0143E-01, 2.5004E-02, 7.0727E-01, Al]
|
|
- [ 7.4922E-01, 2.7429E-01, 5.3876E-01, Al]
|
|
- [ 5.2413E-01, 4.9768E-01, -1.4527E-02, Al]
|
|
- [ 4.8295E-01, 7.2190E-01, 2.6225E-01, Al]
|
|
- [ 7.4220E-01, 4.8731E-01, 2.4721E-01, Al]
|
|
- [ 7.4248E-01, 8.0022E-01, -6.7805E-02, Al]
|
|
- [ 4.9291E-01, 4.7298E-01, 4.8066E-01, Al]
|
|
- [ 5.0364E-01, 7.8162E-01, 7.1236E-01, Al]
|
|
- [ 7.4416E-01, 5.0616E-01, 7.3146E-01, Al]
|
|
- [ 7.4446E-01, 7.5955E-01, 5.2399E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.19149653E-02, 9.20379827E-02, -2.70849130E-02, ]
|
|
- [ -8.45677066E-02, 1.38384675E-03, -2.99612684E-02, ]
|
|
- [ -1.07843582E-01, -1.44877771E-02, 7.92941582E-03, ]
|
|
- [ -2.15420554E-02, -3.72934845E-02, -5.04262080E-02, ]
|
|
- [ -5.03994468E-02, 1.55579773E-01, -2.39023141E-02, ]
|
|
- [ -1.68506061E-02, 8.67290491E-02, 2.89292635E-02, ]
|
|
- [ 1.79431147E-03, -1.21536277E-01, -4.82838703E-02, ]
|
|
- [ -2.65544216E-02, 1.01590862E-02, -2.45869569E-02, ]
|
|
- [ 9.41599814E-03, -2.78073737E-02, -5.72156181E-02, ]
|
|
- [ -9.17804541E-03, -4.76390579E-02, 3.23212002E-02, ]
|
|
- [ -2.31679871E-03, 6.79746294E-02, 1.01582656E-02, ]
|
|
- [ -8.25229679E-02, 1.18046957E-01, 6.41418935E-02, ]
|
|
- [ 9.08917290E-03, -4.36763862E-02, 6.66008058E-02, ]
|
|
- [ -3.29932147E-02, -2.66458508E-02, -8.38158121E-03, ]
|
|
- [ 9.78080692E-03, -1.12620474E-01, -6.84716871E-03, ]
|
|
- [ 3.83306240E-03, -4.14434409E-02, 4.29543166E-02, ]
|
|
- [ 3.96036620E-02, -6.00784636E-02, -9.29222793E-02, ]
|
|
- [ 1.84031046E-02, -3.93784530E-03, -4.16863542E-02, ]
|
|
- [ 8.62576962E-02, -3.07345480E-02, 4.06837887E-02, ]
|
|
- [ 4.25603605E-02, -7.74562569E-03, -2.73833301E-02, ]
|
|
- [ 3.50013758E-02, -3.00423532E-02, 7.37061125E-02, ]
|
|
- [ 6.62560161E-02, 1.24226288E-01, -4.15271263E-02, ]
|
|
- [ 6.41142462E-02, -2.66798391E-02, 6.04776077E-02, ]
|
|
- [ 1.00744128E-02, -3.23576225E-02, -1.40183895E-01, ]
|
|
- [ 2.15927851E-02, -2.05898579E-02, 1.33232720E-02, ]
|
|
- [ 9.57518661E-02, 3.63863757E-02, -7.14812698E-02, ]
|
|
- [ 1.26667446E-02, 1.68755515E-02, 2.11647379E-02, ]
|
|
- [ -2.89300348E-03, -4.80640561E-02, 1.01868377E-01, ]
|
|
- [ 9.55694152E-03, 7.05510029E-02, 8.93437468E-02, ]
|
|
- [ -9.51216634E-02, -5.88972678E-02, 5.76899176E-02, ]
|
|
- [ 2.63343654E-02, 3.06813030E-02, 7.71706553E-02, ]
|
|
- [ 2.61154913E-03, -1.83542437E-02, -9.65892233E-02, ]
|
|
force_length_stats: {min: 2.98860635E-02, max: 1.65277012E-01, mean: 9.21504554E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43913880
|
|
2 2.00000 1.21619377
|
|
3 2.00000 1.30576747
|
|
4 2.00000 1.32043984
|
|
5 2.00000 1.36195291
|
|
6 2.00000 1.26572525
|
|
7 2.00000 1.38534299
|
|
8 2.00000 1.30714238
|
|
9 2.00000 1.18474995
|
|
10 2.00000 1.30762998
|
|
11 2.00000 1.35807018
|
|
12 2.00000 1.28028112
|
|
13 2.00000 1.22886666
|
|
14 2.00000 1.37540519
|
|
15 2.00000 1.28664887
|
|
16 2.00000 1.51638765
|
|
17 2.00000 1.52156404
|
|
18 2.00000 1.49785649
|
|
19 2.00000 1.21336236
|
|
20 2.00000 1.25038641
|
|
21 2.00000 1.53708890
|
|
22 2.00000 1.57504886
|
|
23 2.00000 1.47462134
|
|
24 2.00000 1.37018823
|
|
25 2.00000 1.37158742
|
|
26 2.00000 1.37592255
|
|
27 2.00000 1.28265817
|
|
28 2.00000 1.21250631
|
|
29 2.00000 1.42238360
|
|
30 2.00000 1.41913197
|
|
31 2.00000 1.25564477
|
|
32 2.00000 1.30445177
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.58366657612008E-01 -1.97404959043554E-01 3.44020795640499E-01
|
|
3.79371862223438E-01 2.86332081156029E+00 3.81829502740840E+00
|
|
3.52954738597538E+00 -5.39723055783002E-02 3.18295411993858E+00
|
|
3.13663916668189E+00 3.59870776844336E+00 2.21044697677796E-01
|
|
3.01790874884708E-01 -1.10700006023586E+00 6.47887501022802E+00
|
|
-1.31145034397221E-01 2.14913948320621E+00 9.42347463907143E+00
|
|
3.29435439192859E+00 3.32688485781663E-01 1.01901021063420E+01
|
|
3.23912496931259E+00 3.16391603098524E+00 6.84072807549985E+00
|
|
-1.95212039101310E-01 6.52248952912030E+00 2.84071539990521E-01
|
|
-1.17139742850809E-01 9.77551357724529E+00 2.88289294853970E+00
|
|
3.14177082633440E+00 6.11422295211376E+00 3.32615117926551E+00
|
|
3.86428918595024E+00 8.98552239269014E+00 -2.39119723911096E-01
|
|
-8.79109825136211E-02 6.90700010588184E+00 5.98610719134518E+00
|
|
4.01931761219870E-01 9.80606361732253E+00 1.00060936745950E+01
|
|
3.22037912537635E+00 6.92649750489360E+00 9.25659147908814E+00
|
|
3.46151110762815E+00 9.63647356269640E+00 6.06000064428077E+00
|
|
6.21550438645089E+00 3.05829807587200E-01 4.14153150797769E-01
|
|
6.29385890310393E+00 3.32657740016972E+00 3.29889731293336E+00
|
|
9.25928453942255E+00 7.06389159588381E-02 3.08936120093580E+00
|
|
9.53444985751475E+00 3.13646311393009E+00 8.97716604947366E-02
|
|
6.20697749606228E+00 2.62926848100582E-01 6.02851578076973E+00
|
|
6.07505074343850E+00 2.95917818214538E+00 9.93894042823333E+00
|
|
8.98537037052259E+00 3.20304515766409E-01 9.06009504584597E+00
|
|
9.59752281606948E+00 3.51360982501837E+00 6.90145668155031E+00
|
|
6.71405445425018E+00 6.37527291979519E+00 -1.86094332702884E-01
|
|
6.18659605690062E+00 9.24750915269829E+00 3.35944277275819E+00
|
|
9.50752311249990E+00 6.24242387152721E+00 3.16675245644986E+00
|
|
9.51123207614539E+00 1.02508589699347E+01 -8.68584674514816E-01
|
|
6.31412509478406E+00 6.05889988265791E+00 6.15729355984508E+00
|
|
6.45165062733395E+00 1.00125417725137E+01 9.12532381289796E+00
|
|
9.53265461089676E+00 6.48391054286778E+00 9.37005816698538E+00
|
|
9.53647533833962E+00 9.72987578224579E+00 6.71233357172006E+00
|
|
Reduced coordinates (xred)
|
|
2.79755392359101E-02 -1.54102231884117E-02 2.68556436877829E-02
|
|
2.96152897910569E-02 2.23522311597213E-01 2.98071430711038E-01
|
|
2.75530631223683E-01 -4.21329473679158E-03 2.48474170174753E-01
|
|
2.44858639085237E-01 2.80929568184494E-01 1.72556360404212E-02
|
|
2.35590066264409E-02 -8.64168665289507E-02 5.05766979721157E-01
|
|
-1.02377076032179E-02 1.67770451460282E-01 7.35634241925951E-01
|
|
2.57170522398797E-01 2.59709981094194E-02 7.95480258106322E-01
|
|
2.52859092061872E-01 2.46987980560909E-01 5.34014681928169E-01
|
|
-1.52390350586503E-02 5.09171704068720E-01 2.21757642459423E-02
|
|
-9.14439834900931E-03 7.63115813992606E-01 2.25050191142834E-01
|
|
2.45259237028447E-01 4.77300776901933E-01 2.59652707202616E-01
|
|
3.01661919277927E-01 7.01445932294312E-01 -1.86666451140590E-02
|
|
-6.86268403697277E-03 5.39188142535663E-01 4.67299546553098E-01
|
|
3.13764060280929E-02 7.65500672702774E-01 7.81115821592115E-01
|
|
2.51395716266694E-01 5.40710187735644E-01 7.22606672840604E-01
|
|
2.70219446340995E-01 7.52261792560218E-01 4.73067965986008E-01
|
|
4.85207212057057E-01 2.38743019193755E-02 3.23304567367501E-02
|
|
4.91323880023726E-01 2.59685979716606E-01 2.57525161040856E-01
|
|
7.22816903936186E-01 5.51435721770789E-03 2.41167931376721E-01
|
|
7.44297412764617E-01 2.44844895701022E-01 7.00793602613088E-03
|
|
4.84541568779257E-01 2.05251247541438E-02 4.70610131207629E-01
|
|
4.74242837114637E-01 2.31005322571848E-01 7.75873569729378E-01
|
|
7.01434064833926E-01 2.50042557194699E-02 7.07267372821700E-01
|
|
7.49221140989030E-01 2.74286481266071E-01 5.38755400589407E-01
|
|
5.24126030776751E-01 4.97679384839593E-01 -1.45272703124812E-02
|
|
4.82950511857972E-01 7.21897669999867E-01 2.62251582572848E-01
|
|
7.42195403005457E-01 4.87308655076285E-01 2.47209403313806E-01
|
|
7.42484939589804E-01 8.00223182664695E-01 -6.78052048801573E-02
|
|
4.92905940264173E-01 4.72982036116933E-01 4.80663041361833E-01
|
|
5.03641735154875E-01 7.81619185988577E-01 7.12359392107569E-01
|
|
7.44157268610208E-01 5.06160073604042E-01 7.31464337781840E-01
|
|
7.44455529925029E-01 7.59553144593738E-01 5.23991691781426E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55580E-01 5.72134E-02 (free atoms)
|
|
-3.19149653119907E-02 9.20379826513771E-02 -2.70849129718025E-02
|
|
-8.45677066205306E-02 1.38384675260861E-03 -2.99612683986564E-02
|
|
-1.07843582268566E-01 -1.44877770537182E-02 7.92941581897815E-03
|
|
-2.15420553957477E-02 -3.72934844593532E-02 -5.04262080020889E-02
|
|
-5.03994468445179E-02 1.55579772697384E-01 -2.39023140795548E-02
|
|
-1.68506060818203E-02 8.67290490797129E-02 2.89292634730963E-02
|
|
1.79431146968065E-03 -1.21536277348482E-01 -4.82838703014229E-02
|
|
-2.65544216292444E-02 1.01590862317311E-02 -2.45869568832142E-02
|
|
9.41599814419640E-03 -2.78073737449406E-02 -5.72156181080016E-02
|
|
-9.17804540821204E-03 -4.76390578854871E-02 3.23212002246497E-02
|
|
-2.31679870958524E-03 6.79746293852735E-02 1.01582655649447E-02
|
|
-8.25229679484988E-02 1.18046957068309E-01 6.41418935028230E-02
|
|
9.08917290083938E-03 -4.36763862278284E-02 6.66008058419866E-02
|
|
-3.29932147060874E-02 -2.66458507801653E-02 -8.38158120993403E-03
|
|
9.78080691556250E-03 -1.12620473812691E-01 -6.84716870832353E-03
|
|
3.83306240367037E-03 -4.14434408839369E-02 4.29543165622130E-02
|
|
3.96036620160796E-02 -6.00784635882662E-02 -9.29222792895869E-02
|
|
1.84031045905870E-02 -3.93784530399944E-03 -4.16863541833443E-02
|
|
8.62576962476002E-02 -3.07345479546936E-02 4.06837887470028E-02
|
|
4.25603604956560E-02 -7.74562568521268E-03 -2.73833301387222E-02
|
|
3.50013757652246E-02 -3.00423531540488E-02 7.37061125206471E-02
|
|
6.62560160622191E-02 1.24226287880846E-01 -4.15271263384212E-02
|
|
6.41142462110550E-02 -2.66798391469751E-02 6.04776077061590E-02
|
|
1.00744128027374E-02 -3.23576224855748E-02 -1.40183895051086E-01
|
|
2.15927850998361E-02 -2.05898578624781E-02 1.33232720434063E-02
|
|
9.57518661105545E-02 3.63863757318523E-02 -7.14812697533306E-02
|
|
1.26667445983003E-02 1.68755515191708E-02 2.11647379268183E-02
|
|
-2.89300348296085E-03 -4.80640560801696E-02 1.01868377007461E-01
|
|
9.55694152131085E-03 7.05510028720294E-02 8.93437468239468E-02
|
|
-9.51216634258614E-02 -5.88972677715560E-02 5.76899176464571E-02
|
|
2.63343653510646E-02 3.06813030200443E-02 7.71706553388850E-02
|
|
2.61154912744900E-03 -1.83542436607613E-02 -9.65892233319855E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.08830705646601E-01 -1.17900655776414E+00 3.46957735168791E-01
|
|
1.08331232180900E+00 -1.77270769009163E-02 3.83803848186789E-01
|
|
1.38147628886033E+00 1.85588424058131E-01 -1.01575816641110E-01
|
|
2.75953729619527E-01 4.77729535924315E-01 6.45959724506759E-01
|
|
6.45616914078275E-01 -1.99297688825348E+00 3.06188643359097E-01
|
|
2.15856263908118E-01 -1.11099911871112E+00 -3.70583865090364E-01
|
|
-2.29851299266092E-02 1.55687971283406E+00 6.18516378561227E-01
|
|
3.40162141070620E-01 -1.30137894628476E-01 3.14958917673974E-01
|
|
-1.20618936227156E-01 3.56212457672689E-01 7.32932067963500E-01
|
|
1.17570761679196E-01 6.10256331513090E-01 -4.14034574877763E-01
|
|
2.96781914697870E-02 -8.70755002425354E-01 -1.30127381886942E-01
|
|
1.05711921942027E+00 -1.51218152004504E+00 -8.21657655771163E-01
|
|
-1.16432304859752E-01 5.59494507578482E-01 -8.53156322835849E-01
|
|
4.22643080384980E-01 3.41333348493917E-01 1.07368055299255E-01
|
|
-1.25292136588356E-01 1.44266826954057E+00 8.77122311536244E-02
|
|
-4.91015293910175E-02 5.30890477723232E-01 -5.50244795161948E-01
|
|
-5.07322910425979E-01 7.69605118565690E-01 1.19033439769961E+00
|
|
-2.35743769805419E-01 5.04437983442328E-02 5.34002197088640E-01
|
|
-1.10496108893176E+00 3.93709559299625E-01 -5.21159333849105E-01
|
|
-5.45198217949353E-01 9.92214650275744E-02 3.50780459077031E-01
|
|
-4.48367623552527E-01 3.84842543903365E-01 -9.44175301389489E-01
|
|
-8.48739565757026E-01 -1.59133874775363E+00 5.31962488395175E-01
|
|
-8.21303493963615E-01 3.41768739472752E-01 -7.74718154715897E-01
|
|
-1.29053228003065E-01 4.14501144040213E-01 1.79575569560441E+00
|
|
-2.76603577128900E-01 2.63756079218345E-01 -1.70671114876035E-01
|
|
-1.22658140487620E+00 -4.66109473125028E-01 9.15675065540165E-01
|
|
-1.62260998304227E-01 -2.16175814960577E-01 -2.71120292842543E-01
|
|
3.70593746167285E-02 6.15700558386972E-01 -1.30493390946558E+00
|
|
-1.22424420887992E-01 -9.03758346790697E-01 -1.14449339681476E+00
|
|
1.21850850848528E+00 7.54474000153633E-01 -7.39007845051115E-01
|
|
-3.37343220147137E-01 -3.93027491686767E-01 -9.88556094891117E-01
|
|
-3.34539443226217E-02 2.35117861294353E-01 1.23730795088273E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.14246E-03 4.30246E-04 (free atoms)
|
|
6.14236867237957E-04 2.32934383614193E-05 5.41912695758649E-04
|
|
2.65457405172225E-04 -6.70517228264437E-04 8.93315608452116E-04
|
|
-3.26929497383954E-04 -1.22581700619375E-04 -3.18845979717148E-04
|
|
-3.22700600827804E-04 5.94338020925952E-04 3.07635253242464E-04
|
|
1.99403000219719E-04 -1.04818428854797E-03 -8.00629660413357E-06
|
|
-5.18180756239955E-04 -1.14246392892088E-03 -1.50035396644090E-04
|
|
-1.15382051509930E-04 -7.09375528074926E-04 8.74145640191252E-04
|
|
-1.85947500127623E-04 1.98454105394645E-04 4.33064900230214E-04
|
|
-3.73677914531314E-04 -1.87268340424162E-05 1.63097668388655E-04
|
|
-2.26986861416680E-04 1.94392653548166E-04 -4.77527205539541E-04
|
|
-2.23398851420284E-06 -2.24719652998474E-04 2.84558106446748E-04
|
|
7.06429328650155E-04 1.90296938353899E-05 2.45183164320084E-04
|
|
-2.40721611717778E-06 6.52889281643654E-04 -3.01202837499682E-04
|
|
5.78533800243028E-04 2.75993890595209E-04 5.32571881881127E-04
|
|
6.68096912778365E-05 2.93812303692528E-05 -1.11868211930469E-03
|
|
4.50646631844221E-04 -3.00956507248260E-04 -1.78023672104767E-04
|
|
-2.96242092718710E-04 3.68087253337381E-05 1.33262996010809E-04
|
|
-1.01663853577245E-04 6.06701544260256E-04 5.45903074984137E-05
|
|
-4.87304820408980E-05 -1.71996629611555E-04 1.77141083803300E-04
|
|
1.01834532245709E-04 2.42562207384102E-05 -8.41896115469697E-05
|
|
1.74666065297219E-04 1.96060226211058E-04 7.17472443514678E-05
|
|
3.20893734389885E-04 5.23351847376532E-04 3.43135941008977E-04
|
|
-6.44524090648057E-04 8.25404121261705E-04 -7.22825761792019E-04
|
|
-9.19449088625041E-06 1.27067125830850E-04 2.64381742958352E-04
|
|
8.97950891546716E-04 -3.33949187026523E-04 -2.68216618035307E-04
|
|
1.72266757233514E-04 -5.28434432820082E-04 -1.34790859869343E-04
|
|
-1.98149790923459E-04 -1.63304996704214E-04 -8.39252766932294E-05
|
|
-2.48526735524768E-04 7.36836296266016E-04 -8.13167569869561E-04
|
|
-2.38688785870494E-04 -3.22058061692342E-04 -3.71444716591762E-05
|
|
-7.36671300193896E-04 3.99776227538892E-04 -5.14578062806065E-04
|
|
-5.34566626034052E-06 1.16778345423567E-04 1.42878299666558E-04
|
|
5.30549699545741E-05 1.76455981656740E-04 -2.51460794523466E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15322627124719E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.51097E-03
|
|
Relative = 6.30600E-05
|
|
|
|
--- Iteration: (11/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 11, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.537272680335 -7.154E+01 1.572E-07 6.690E-01
|
|
ETOT 2 -71.537443787968 -1.711E-04 6.724E-11 6.058E-01
|
|
ETOT 3 -71.538880098385 -1.436E-03 1.988E-09 3.296E-04
|
|
|
|
At SCF step 3 vres2 = 3.30E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.32955243E-03 sigma(3 2)= 4.67950543E-05
|
|
sigma(2 2)= -4.01308441E-03 sigma(3 1)= -1.13896981E-05
|
|
sigma(3 3)= -4.16916511E-03 sigma(2 1)= 1.80610067E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 11, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.436E-03, res2: 3.296E-04, residm: 1.988E-09, diffor: null, }
|
|
etotal : -7.15388801E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10228879E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.32955243E-03, 1.80610067E-04, -1.13896981E-05, ]
|
|
- [ 1.80610067E-04, -4.01308441E-03, 4.67950543E-05, ]
|
|
- [ -1.13896981E-05, 4.67950543E-05, -4.16916511E-03, ]
|
|
pressure_GPa: 1.2270E+02
|
|
xred :
|
|
- [ 3.2137E-02, -1.3124E-02, 3.0502E-02, Al]
|
|
- [ 2.9733E-02, 2.1827E-01, 3.0434E-01, Al]
|
|
- [ 2.7018E-01, -5.4873E-03, 2.4597E-01, Al]
|
|
- [ 2.4178E-01, 2.8476E-01, 1.8569E-02, Al]
|
|
- [ 2.3868E-02, -9.0899E-02, 5.0514E-01, Al]
|
|
- [ -1.4841E-02, 1.6097E-01, 7.3513E-01, Al]
|
|
- [ 2.5608E-01, 1.7145E-02, 8.0127E-01, Al]
|
|
- [ 2.5072E-01, 2.4890E-01, 5.3671E-01, Al]
|
|
- [ -1.7964E-02, 5.0835E-01, 2.2097E-02, Al]
|
|
- [ -1.1113E-02, 7.6359E-01, 2.2205E-01, Al]
|
|
- [ 2.4526E-01, 4.7712E-01, 2.6212E-01, Al]
|
|
- [ 3.0521E-01, 7.0466E-01, -1.5016E-02, Al]
|
|
- [ -6.6277E-03, 5.4329E-01, 4.6654E-01, Al]
|
|
- [ 3.5149E-02, 7.6709E-01, 7.8504E-01, Al]
|
|
- [ 2.5216E-01, 5.3812E-01, 7.1338E-01, Al]
|
|
- [ 2.7384E-01, 7.4882E-01, 4.7282E-01, Al]
|
|
- [ 4.8373E-01, 2.2658E-02, 3.1087E-02, Al]
|
|
- [ 4.9097E-01, 2.6458E-01, 2.5703E-01, Al]
|
|
- [ 7.2453E-01, 3.3693E-03, 2.4359E-01, Al]
|
|
- [ 7.4608E-01, 2.4496E-01, 5.6533E-03, Al]
|
|
- [ 4.8697E-01, 2.1276E-02, 4.7316E-01, Al]
|
|
- [ 4.7870E-01, 2.3823E-01, 7.7757E-01, Al]
|
|
- [ 6.9797E-01, 3.1131E-02, 7.0296E-01, Al]
|
|
- [ 7.4936E-01, 2.7435E-01, 5.3760E-01, Al]
|
|
- [ 5.3183E-01, 4.9443E-01, -1.6334E-02, Al]
|
|
- [ 4.8657E-01, 7.1857E-01, 2.5948E-01, Al]
|
|
- [ 7.4089E-01, 4.8644E-01, 2.4698E-01, Al]
|
|
- [ 7.4046E-01, 8.0478E-01, -7.1677E-02, Al]
|
|
- [ 4.9119E-01, 4.7208E-01, 4.8243E-01, Al]
|
|
- [ 4.9538E-01, 7.8333E-01, 7.0972E-01, Al]
|
|
- [ 7.4471E-01, 5.0775E-01, 7.3451E-01, Al]
|
|
- [ 7.4509E-01, 7.6051E-01, 5.1958E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.43481802E-02, 9.45466382E-02, -3.61422180E-02, ]
|
|
- [ -8.77996446E-02, 1.32165446E-02, -3.50327074E-02, ]
|
|
- [ -6.25969103E-02, -1.63408101E-02, 3.36889499E-02, ]
|
|
- [ -1.34140114E-02, -4.62097374E-02, -6.01538263E-02, ]
|
|
- [ -3.79933944E-02, 1.49220125E-01, -2.09437709E-02, ]
|
|
- [ 9.94159583E-03, 8.34310682E-02, 3.20722690E-02, ]
|
|
- [ 2.63254830E-02, -5.97013744E-02, -6.69026632E-02, ]
|
|
- [ -1.70916539E-02, -7.76862814E-03, -1.60187774E-02, ]
|
|
- [ 1.37380417E-02, -2.36946664E-02, -5.56857138E-02, ]
|
|
- [ -1.00131430E-02, -5.56909290E-02, 3.45759213E-02, ]
|
|
- [ -1.18906681E-02, 6.81056094E-02, 6.75774770E-03, ]
|
|
- [ -7.85928763E-02, 8.07747819E-02, 3.69749342E-02, ]
|
|
- [ 4.22919911E-03, -5.03940015E-02, 6.45080592E-02, ]
|
|
- [ -4.11087886E-02, -3.88588423E-02, -9.82091626E-03, ]
|
|
- [ 2.46700549E-03, -9.06025651E-02, 4.26145861E-02, ]
|
|
- [ -3.87813360E-03, -2.05422409E-02, 2.04107851E-02, ]
|
|
- [ 5.11561883E-02, -4.68674252E-02, -7.37737010E-02, ]
|
|
- [ 1.75939273E-02, -3.65394843E-02, -4.56542503E-02, ]
|
|
- [ 7.37465426E-02, -1.82385718E-02, 2.72961026E-02, ]
|
|
- [ 4.39169753E-02, -2.20140876E-02, -1.88415679E-02, ]
|
|
- [ 7.65001396E-04, -2.06047284E-02, 3.45525520E-02, ]
|
|
- [ 1.82296865E-02, 8.99189924E-02, -4.21483267E-02, ]
|
|
- [ 5.69530234E-02, -7.04257182E-02, 7.77325561E-02, ]
|
|
- [ 1.39983031E-02, -7.05065166E-03, -1.43975847E-01, ]
|
|
- [ -1.12589094E-02, 7.76857363E-03, 2.24100449E-02, ]
|
|
- [ 8.71579616E-02, 4.51235763E-02, -6.02611357E-02, ]
|
|
- [ 2.30497341E-02, 1.65226329E-02, 2.92827185E-02, ]
|
|
- [ 2.24347738E-04, -4.36977124E-02, 9.30556022E-02, ]
|
|
- [ 2.25654918E-02, 7.32469424E-02, 8.78493591E-02, ]
|
|
- [ -4.72701819E-02, -5.61373585E-02, 5.89905915E-02, ]
|
|
- [ 3.23254033E-02, 3.01671142E-02, 5.28859353E-02, ]
|
|
- [ -2.11274159E-02, -2.06630659E-02, -7.03032929E-02, ]
|
|
force_length_stats: {min: 2.46794945E-02, max: 1.55398794E-01, mean: 8.28426932E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.44555808
|
|
2 2.00000 1.21999969
|
|
3 2.00000 1.36688961
|
|
4 2.00000 1.26181160
|
|
5 2.00000 1.35320594
|
|
6 2.00000 1.29672692
|
|
7 2.00000 1.39986429
|
|
8 2.00000 1.32525328
|
|
9 2.00000 1.19799087
|
|
10 2.00000 1.37204955
|
|
11 2.00000 1.40899269
|
|
12 2.00000 1.35145078
|
|
13 2.00000 1.21798391
|
|
14 2.00000 1.37287888
|
|
15 2.00000 1.32103549
|
|
16 2.00000 1.63015011
|
|
17 2.00000 1.53529919
|
|
18 2.00000 1.43961469
|
|
19 2.00000 1.21228348
|
|
20 2.00000 1.26686060
|
|
21 2.00000 1.47498057
|
|
22 2.00000 1.44769738
|
|
23 2.00000 1.46826617
|
|
24 2.00000 1.38387552
|
|
25 2.00000 1.33659388
|
|
26 2.00000 1.34087526
|
|
27 2.00000 1.31275903
|
|
28 2.00000 1.19270228
|
|
29 2.00000 1.41669290
|
|
30 2.00000 1.41735942
|
|
31 2.00000 1.25092660
|
|
32 2.00000 1.33007318
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.11671227746023E-01 -1.68122781669144E-01 3.90730119335064E-01
|
|
3.80880843112744E-01 2.79597916606351E+00 3.89863697484458E+00
|
|
3.46104886515674E+00 -7.02924182727507E-02 3.15086627218646E+00
|
|
3.09726299801251E+00 3.64772121710802E+00 2.37866216975586E-01
|
|
3.05749385529236E-01 -1.16441654806339E+00 6.47081698934912E+00
|
|
-1.90115745504983E-01 2.06199799449664E+00 9.41703311564381E+00
|
|
3.28044662327811E+00 2.19628511621917E-01 1.02642707952858E+01
|
|
3.21175740303102E+00 3.18837681885081E+00 6.87529530493140E+00
|
|
-2.30123526997844E-01 6.51191825640205E+00 2.83063871768870E-01
|
|
-1.42359583919998E-01 9.78160446909802E+00 2.84441238045466E+00
|
|
3.14180747153821E+00 6.11190775418956E+00 3.35772507658227E+00
|
|
3.90969996126579E+00 9.02663154880367E+00 -1.92350786965404E-01
|
|
-8.49007612034275E-02 6.95951406989498E+00 5.97634096409117E+00
|
|
4.50255456699222E-01 9.82640522682953E+00 1.00563758942893E+01
|
|
3.23017709143547E+00 6.89335575563791E+00 9.13835144969301E+00
|
|
3.50790715263332E+00 9.59243624483605E+00 6.05682914853656E+00
|
|
6.19654125132388E+00 2.90254549206148E-01 3.98219577385499E-01
|
|
6.28926352409521E+00 3.38931993972694E+00 3.29251549456549E+00
|
|
9.28127428861769E+00 4.31605153886811E-02 3.12045154378790E+00
|
|
9.55727727301791E+00 3.13790520665316E+00 7.24183911986745E-02
|
|
6.23802412191511E+00 2.72545486395665E-01 6.06124098648773E+00
|
|
6.13211345880976E+00 3.05174313659039E+00 9.96060885014190E+00
|
|
8.94104330075394E+00 3.98782879916173E-01 9.00490712169908E+00
|
|
9.59924495205191E+00 3.51437493938428E+00 6.88659402325927E+00
|
|
6.81279643383105E+00 6.33365298830107E+00 -2.09238252672225E-01
|
|
6.23301110147060E+00 9.20487358093572E+00 3.32393072376646E+00
|
|
9.49074932022945E+00 6.23124827597665E+00 3.16386374750054E+00
|
|
9.48523783091561E+00 1.03092623919964E+01 -9.18181216241869E-01
|
|
6.29213967874279E+00 6.04738760442898E+00 6.17996461294750E+00
|
|
6.34584847554401E+00 1.00344091934899E+01 9.09149198224349E+00
|
|
9.53968087855148E+00 6.50426511780701E+00 9.40912339748928E+00
|
|
9.54458924831756E+00 9.74216890797556E+00 6.65582522943919E+00
|
|
Reduced coordinates (xred)
|
|
3.21367078646388E-02 -1.31243389281143E-02 3.05019609160862E-02
|
|
2.97330868940471E-02 2.18265352542038E-01 3.04343245499187E-01
|
|
2.70183361838934E-01 -5.48730821801333E-03 2.45969264027046E-01
|
|
2.41784777362413E-01 2.84755754653241E-01 1.85687913329887E-02
|
|
2.38680238508381E-02 -9.08990279518651E-02 5.05137938278620E-01
|
|
-1.48411979316927E-02 1.60967837197240E-01 7.35131390760640E-01
|
|
2.56084826173154E-01 1.71450828744666E-02 8.01270163566418E-01
|
|
2.50722670025840E-01 2.48897487810368E-01 5.36713138558267E-01
|
|
-1.79643658858583E-02 5.08346468103204E-01 2.20971016213013E-02
|
|
-1.11131603372363E-02 7.63591293450275E-01 2.22046243595212E-01
|
|
2.45262097700094E-01 4.77120043262261E-01 2.62117492317117E-01
|
|
3.05206866609351E-01 7.04655077970622E-01 -1.50156742361751E-02
|
|
-6.62769408301541E-03 5.43287593278297E-01 4.66537155666758E-01
|
|
3.51487475955677E-02 7.67088620361399E-01 7.85041053418365E-01
|
|
2.52160584811512E-01 5.38123009807799E-01 7.13376381709056E-01
|
|
2.73841307777777E-01 7.48824062828731E-01 4.72820386302619E-01
|
|
4.83726873639647E-01 2.26584347545783E-02 3.10866180628805E-02
|
|
4.90965146299392E-01 2.64583914108270E-01 2.57026970692076E-01
|
|
7.24533511992014E-01 3.36928301238728E-03 2.43594968289454E-01
|
|
7.46079412413576E-01 2.44957471245367E-01 5.65327019505656E-03
|
|
4.86965192967612E-01 2.12759942541503E-02 4.73164792075544E-01
|
|
4.78697381640106E-01 2.38231314331803E-01 7.77565093687892E-01
|
|
6.97973715905850E-01 3.11305917186708E-02 7.02959182021786E-01
|
|
7.49355577833873E-01 2.74346209163488E-01 5.37595161846937E-01
|
|
5.31834225904063E-01 4.94430365987593E-01 -1.63339775700409E-02
|
|
4.86573856477018E-01 7.18569366193265E-01 2.59479369536804E-01
|
|
7.40885973476147E-01 4.86436243245640E-01 2.46983899102306E-01
|
|
7.40455724505512E-01 8.04782388133992E-01 -7.16769099330108E-02
|
|
4.91189670471724E-01 4.72083341485478E-01 4.82432834734387E-01
|
|
4.95382394656050E-01 7.83326244612794E-01 7.09718343656791E-01
|
|
7.44705767256166E-01 5.07749033396332E-01 7.34513926423831E-01
|
|
7.45088934294891E-01 7.60512795314251E-01 5.19580423843809E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49220E-01 5.13057E-02 (free atoms)
|
|
-5.43481801617685E-02 9.45466381895756E-02 -3.61422179948458E-02
|
|
-8.77996446400865E-02 1.32165446362884E-02 -3.50327073615361E-02
|
|
-6.25969102882046E-02 -1.63408101296871E-02 3.36889499309306E-02
|
|
-1.34140113818199E-02 -4.62097373893228E-02 -6.01538262713322E-02
|
|
-3.79933944489521E-02 1.49220124796878E-01 -2.09437708788770E-02
|
|
9.94159583134756E-03 8.34310681743765E-02 3.20722689969530E-02
|
|
2.63254830443142E-02 -5.97013744025442E-02 -6.69026631679456E-02
|
|
-1.70916539137136E-02 -7.76862813662471E-03 -1.60187774459140E-02
|
|
1.37380417154338E-02 -2.36946663648411E-02 -5.56857137568500E-02
|
|
-1.00131430277986E-02 -5.56909289863798E-02 3.45759212500138E-02
|
|
-1.18906681057808E-02 6.81056093818417E-02 6.75774769603572E-03
|
|
-7.85928762854864E-02 8.07747819291391E-02 3.69749342081047E-02
|
|
4.22919911103072E-03 -5.03940015048984E-02 6.45080591781009E-02
|
|
-4.11087886153837E-02 -3.88588422512968E-02 -9.82091626398108E-03
|
|
2.46700548711332E-03 -9.06025650762348E-02 4.26145861077428E-02
|
|
-3.87813360018039E-03 -2.05422409005094E-02 2.04107850666025E-02
|
|
5.11561883229909E-02 -4.68674252366197E-02 -7.37737009571828E-02
|
|
1.75939272944364E-02 -3.65394842850949E-02 -4.56542502869504E-02
|
|
7.37465426060790E-02 -1.82385717565119E-02 2.72961025778601E-02
|
|
4.39169752784175E-02 -2.20140875553876E-02 -1.88415679311063E-02
|
|
7.65001395652176E-04 -2.06047284424059E-02 3.45525520356457E-02
|
|
1.82296865351967E-02 8.99189924004766E-02 -4.21483267140331E-02
|
|
5.69530234171327E-02 -7.04257181954378E-02 7.77325561219110E-02
|
|
1.39983031375694E-02 -7.05065166013604E-03 -1.43975847047310E-01
|
|
-1.12589094138371E-02 7.76857362870073E-03 2.24100449471871E-02
|
|
8.71579616278567E-02 4.51235763461975E-02 -6.02611356619782E-02
|
|
2.30497340931358E-02 1.65226329281240E-02 2.92827185025238E-02
|
|
2.24347737989208E-04 -4.36977124022867E-02 9.30556021658137E-02
|
|
2.25654917940389E-02 7.32469424476529E-02 8.78493590724434E-02
|
|
-4.72701819070402E-02 -5.61373585151037E-02 5.89905915339795E-02
|
|
3.23254032600312E-02 3.01671141896986E-02 5.28859352798662E-02
|
|
-2.11274158997136E-02 -2.06630658576261E-02 -7.03032929318725E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.96200187872254E-01 -1.21114243520846E+00 4.62981812513975E-01
|
|
1.12471344783951E+00 -1.69303936790854E-01 4.48768981301277E-01
|
|
8.01866420791901E-01 2.09325777761292E-01 -4.31555448615221E-01
|
|
1.71833485801112E-01 5.91946735957226E-01 7.70570514535765E-01
|
|
4.86695382891077E-01 -1.91150979864801E+00 2.68289704958414E-01
|
|
-1.27351842599562E-01 -1.06875198331376E+00 -4.10845765850969E-01
|
|
-3.37229437797665E-01 7.64774606096591E-01 8.57023115181383E-01
|
|
2.18944086634671E-01 9.95161264301626E-02 2.05200539082158E-01
|
|
-1.75984314374707E-01 3.03528676133615E-01 7.13333993225249E-01
|
|
1.28268362186100E-01 7.13400800315525E-01 -4.42917551212677E-01
|
|
1.52319458435052E-01 -8.72432856181392E-01 -8.65667479862176E-02
|
|
1.00677474521708E+00 -1.03472495651227E+00 -4.73648907205821E-01
|
|
-5.41760406123035E-02 6.45547159277748E-01 -8.26348238071472E-01
|
|
5.26603582163065E-01 4.97781769239113E-01 1.25805937341598E-01
|
|
-3.16023402899217E-02 1.16061885862657E+00 -5.45892848040185E-01
|
|
4.96788914183108E-02 2.63146105935526E-01 -2.61462156703178E-01
|
|
-6.55310772417514E-01 6.00371717281099E-01 9.45041109261512E-01
|
|
-2.25378208641730E-01 4.68070793692065E-01 5.84830946175835E-01
|
|
-9.44693210783872E-01 2.33636104200917E-01 -3.49663074022388E-01
|
|
-5.62576453316529E-01 2.82000461584515E-01 2.41360485197472E-01
|
|
-9.79966787830438E-03 2.63946571347220E-01 -4.42618191576622E-01
|
|
-2.33522284515869E-01 -1.15186229265010E+00 5.39920065206764E-01
|
|
-7.29568229973470E-01 9.02153450083559E-01 -9.95754043921680E-01
|
|
-1.79318263192264E-01 9.03188477663427E-02 1.84433060067604E+00
|
|
1.44226629591254E-01 -9.95154281836563E-02 -2.87072675773466E-01
|
|
-1.11649348845284E+00 -5.78033012994790E-01 7.71945147829941E-01
|
|
-2.95267093733069E-01 -2.11654927809269E-01 -3.75111624017330E-01
|
|
-2.87389452364176E-03 5.59767695873293E-01 -1.19204226374407E+00
|
|
-2.89063949881638E-01 -9.38293332754433E-01 -1.12535028971800E+00
|
|
6.05531030229186E-01 7.19119562578478E-01 -7.55669477550278E-01
|
|
-4.14088415761000E-01 -3.86440732770039E-01 -6.77468830935087E-01
|
|
2.70642197675331E-01 2.64693873636191E-01 9.00585182457287E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.18947E-03 4.30246E-04 (free atoms)
|
|
5.71974190827569E-04 2.02327311440070E-04 5.00305333756776E-04
|
|
1.01619343590804E-04 -6.82840153299693E-04 8.43569346885768E-04
|
|
-5.83017047165464E-04 -1.50349383139487E-04 -3.32792050330488E-04
|
|
-3.76449644375800E-04 5.34044397269071E-04 2.21705188930175E-04
|
|
9.15176464666104E-05 -7.39853637736365E-04 -5.71326851835924E-05
|
|
-5.79516280196429E-04 -9.70337808096494E-04 -9.47204602212471E-05
|
|
-1.42564225520823E-04 -1.01995114975111E-03 7.99811180504995E-04
|
|
-2.49817120905008E-04 2.37144437314937E-04 3.74889415054554E-04
|
|
-3.62882253555839E-04 -7.85768080730700E-05 4.82249285598018E-05
|
|
-2.45826980179686E-04 1.10276551709808E-04 -4.22385564451075E-04
|
|
2.73643812795000E-06 -9.28346298109341E-05 3.09122516121644E-04
|
|
5.43771832265621E-04 2.95446855262188E-04 4.07759079872226E-04
|
|
2.11795628574643E-05 5.75983383768963E-04 -1.66828489130740E-04
|
|
5.22673914140889E-04 2.33043280979917E-04 5.17361792734422E-04
|
|
8.91582419234032E-05 -2.20365866970897E-04 -1.18947416521878E-03
|
|
4.65565686330475E-04 -4.03294785823632E-04 -7.59518355825359E-05
|
|
-2.32325466048670E-04 -9.62606917927090E-05 -6.63504427967193E-05
|
|
-6.52914009290476E-05 6.38909829048503E-04 -2.20124142179805E-05
|
|
1.34437662437072E-04 -2.46670422656612E-04 2.73060579043409E-04
|
|
1.87532259737498E-04 2.25013430451390E-05 -1.47636512986859E-04
|
|
2.78420382622263E-04 1.28006094307429E-04 2.55885391030083E-04
|
|
5.09762690568756E-04 8.09816244641706E-04 2.61664146417529E-04
|
|
-5.14009164697316E-04 8.21361242036990E-04 -6.20196387874581E-04
|
|
7.13947968210878E-06 4.07817414302720E-05 -7.25621123980388E-06
|
|
9.77117868048090E-04 -4.00126447236452E-04 -2.47796375195379E-04
|
|
3.71901882768159E-04 -4.68580715462049E-04 -2.86357068161545E-04
|
|
-1.82666969698899E-04 -1.30316574561054E-04 -5.08415186297363E-05
|
|
-2.60080645482119E-04 6.40058693217540E-04 -6.05880545607700E-04
|
|
-2.32227816361993E-04 -1.88530152248178E-04 1.38180655293001E-04
|
|
-9.73480886380548E-04 2.81414038999106E-04 -4.01248576988327E-04
|
|
4.42091112889057E-05 1.74639112372997E-04 3.16502261662557E-04
|
|
7.94377078140045E-05 1.43134669814106E-04 -4.73180512049853E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15388800983846E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.61739E-03
|
|
Relative =-9.25048E-05
|
|
|
|
--- Iteration: (12/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 12, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.534080843908 -7.153E+01 1.062E-07 6.671E-01
|
|
ETOT 2 -71.534336677322 -2.558E-04 4.191E-11 5.747E-01
|
|
ETOT 3 -71.535702599799 -1.366E-03 2.513E-09 6.656E-04
|
|
|
|
At SCF step 3 vres2 = 6.66E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.34704032E-03 sigma(3 2)= 3.13901493E-05
|
|
sigma(2 2)= -3.99083783E-03 sigma(3 1)= -5.37439688E-05
|
|
sigma(3 3)= -4.17075123E-03 sigma(2 1)= 1.70531655E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 12, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.366E-03, res2: 6.656E-04, residm: 2.513E-09, diffor: null, }
|
|
etotal : -7.15357026E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10593706E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.34704032E-03, 1.70531655E-04, -5.37439688E-05, ]
|
|
- [ 1.70531655E-04, -3.99083783E-03, 3.13901493E-05, ]
|
|
- [ -5.37439688E-05, 3.13901493E-05, -4.17075123E-03, ]
|
|
pressure_GPa: 1.2267E+02
|
|
xred :
|
|
- [ 3.5427E-02, -9.3554E-03, 3.3566E-02, Al]
|
|
- [ 2.8466E-02, 2.1323E-01, 3.1004E-01, Al]
|
|
- [ 2.6387E-01, -7.0147E-03, 2.4400E-01, Al]
|
|
- [ 2.3851E-01, 2.8784E-01, 1.8929E-02, Al]
|
|
- [ 2.3577E-02, -9.3013E-02, 5.0418E-01, Al]
|
|
- [ -1.9272E-02, 1.5550E-01, 7.3514E-01, Al]
|
|
- [ 2.5542E-01, 7.4077E-03, 8.0599E-01, Al]
|
|
- [ 2.4832E-01, 2.5068E-01, 5.3915E-01, Al]
|
|
- [ -2.0464E-02, 5.0715E-01, 2.1141E-02, Al]
|
|
- [ -1.3233E-02, 7.6319E-01, 2.1960E-01, Al]
|
|
- [ 2.4508E-01, 4.7801E-01, 2.6468E-01, Al]
|
|
- [ 3.0750E-01, 7.0913E-01, -1.0794E-02, Al]
|
|
- [ -6.3268E-03, 5.4658E-01, 4.6679E-01, Al]
|
|
- [ 3.8260E-02, 7.6806E-01, 7.8880E-01, Al]
|
|
- [ 2.5296E-01, 5.3412E-01, 7.0485E-01, Al]
|
|
- [ 2.7739E-01, 7.4507E-01, 4.7290E-01, Al]
|
|
- [ 4.8306E-01, 2.0708E-02, 2.8684E-02, Al]
|
|
- [ 4.9089E-01, 2.6889E-01, 2.5581E-01, Al]
|
|
- [ 7.2741E-01, 9.4388E-04, 2.4644E-01, Al]
|
|
- [ 7.4855E-01, 2.4472E-01, 4.0061E-03, Al]
|
|
- [ 4.8939E-01, 2.1699E-02, 4.7626E-01, Al]
|
|
- [ 4.8342E-01, 2.4685E-01, 7.7859E-01, Al]
|
|
- [ 6.9542E-01, 3.6126E-02, 6.9989E-01, Al]
|
|
- [ 7.4971E-01, 2.7429E-01, 5.3417E-01, Al]
|
|
- [ 5.3934E-01, 4.9131E-01, -1.7781E-02, Al]
|
|
- [ 4.9156E-01, 7.1596E-01, 2.5577E-01, Al]
|
|
- [ 7.3994E-01, 4.8583E-01, 2.4722E-01, Al]
|
|
- [ 7.3844E-01, 8.0864E-01, -7.4068E-02, Al]
|
|
- [ 4.8984E-01, 4.7234E-01, 4.8558E-01, Al]
|
|
- [ 4.8641E-01, 7.8414E-01, 7.0802E-01, Al]
|
|
- [ 7.4576E-01, 5.0981E-01, 7.3839E-01, Al]
|
|
- [ 7.4539E-01, 7.6114E-01, 5.1408E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.92229131E-02, 8.99835433E-02, -4.49689101E-02, ]
|
|
- [ -8.67591607E-02, 2.62091064E-02, -4.04885180E-02, ]
|
|
- [ -1.17872309E-02, -1.68530278E-02, 5.44758598E-02, ]
|
|
- [ -4.79354040E-03, -5.19547501E-02, -6.38480081E-02, ]
|
|
- [ -2.29878002E-02, 1.37174578E-01, -1.53064006E-02, ]
|
|
- [ 3.64742078E-02, 8.14503641E-02, 3.45953166E-02, ]
|
|
- [ 3.95865985E-02, -1.48426017E-04, -8.38507959E-02, ]
|
|
- [ -7.66267140E-03, -2.71446034E-02, -1.25561080E-02, ]
|
|
- [ 1.69758842E-02, -1.88743795E-02, -5.19709003E-02, ]
|
|
- [ -9.25052825E-03, -5.85647083E-02, 3.16050585E-02, ]
|
|
- [ -1.92324160E-02, 6.24277615E-02, 8.36601739E-04, ]
|
|
- [ -7.35800863E-02, 4.59041874E-02, 1.74329184E-02, ]
|
|
- [ -3.63751174E-04, -5.55599493E-02, 6.18865469E-02, ]
|
|
- [ -5.11060347E-02, -5.24275175E-02, -1.46141608E-02, ]
|
|
- [ -1.03079582E-02, -6.80852871E-02, 8.86791262E-02, ]
|
|
- [ -1.52473109E-02, 3.46674735E-03, -6.24087888E-03, ]
|
|
- [ 5.81178493E-02, -3.14256339E-02, -4.98776167E-02, ]
|
|
- [ 1.52396053E-02, -6.09129536E-02, -4.40609555E-02, ]
|
|
- [ 5.79332717E-02, -4.98777985E-03, 1.38593860E-02, ]
|
|
- [ 4.39957932E-02, -3.51699514E-02, -9.55871992E-03, ]
|
|
- [ -3.10472504E-02, -1.21258830E-02, -3.58336829E-03, ]
|
|
- [ -1.81725809E-02, 5.39628638E-02, -4.52403143E-02, ]
|
|
- [ 4.85049281E-02, -1.03151848E-01, 9.35117930E-02, ]
|
|
- [ 1.64208166E-02, 1.42515162E-02, -1.37219187E-01, ]
|
|
- [ -4.31850224E-02, 3.83824218E-02, 3.67098751E-02, ]
|
|
- [ 7.43815167E-02, 5.18696142E-02, -4.42610550E-02, ]
|
|
- [ 3.43960044E-02, 1.51694390E-02, 3.48794716E-02, ]
|
|
- [ 3.57596282E-03, -4.06797332E-02, 8.37453895E-02, ]
|
|
- [ 3.73121866E-02, 6.93305483E-02, 7.57839332E-02, ]
|
|
- [ 4.30072607E-03, -5.39706606E-02, 6.22170086E-02, ]
|
|
- [ 3.99556009E-02, 2.53861373E-02, 2.22091291E-02, ]
|
|
- [ -4.24646961E-02, -2.29317360E-02, -4.47815167E-02, ]
|
|
force_length_stats: {min: 1.68358961E-02, max: 1.47436384E-01, mean: 8.08030527E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.41076384
|
|
2 2.00000 1.22148107
|
|
3 2.00000 1.41785278
|
|
4 2.00000 1.26402319
|
|
5 2.00000 1.33445757
|
|
6 2.00000 1.25056799
|
|
7 2.00000 1.46732957
|
|
8 2.00000 1.28081581
|
|
9 2.00000 1.23021466
|
|
10 2.00000 1.35674723
|
|
11 2.00000 1.41574864
|
|
12 2.00000 1.34751861
|
|
13 2.00000 1.20525896
|
|
14 2.00000 1.33790447
|
|
15 2.00000 1.28543907
|
|
16 2.00000 1.55135970
|
|
17 2.00000 1.51825202
|
|
18 2.00000 1.41759219
|
|
19 2.00000 1.13453564
|
|
20 2.00000 1.30382234
|
|
21 2.00000 1.47841848
|
|
22 2.00000 1.41510497
|
|
23 2.00000 1.53467777
|
|
24 2.00000 1.44348482
|
|
25 2.00000 1.34942282
|
|
26 2.00000 1.33879351
|
|
27 2.00000 1.33004622
|
|
28 2.00000 1.17529363
|
|
29 2.00000 1.43071596
|
|
30 2.00000 1.37934233
|
|
31 2.00000 1.27726284
|
|
32 2.00000 1.33229747
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.53818015856965E-01 -1.19842693963005E-01 4.29981289901057E-01
|
|
3.64650555635933E-01 2.73153482913685E+00 3.97163111635050E+00
|
|
3.38013842550425E+00 -8.98579207561972E-02 3.12569160082547E+00
|
|
3.05531059068893E+00 3.68723523678090E+00 2.42480701719555E-01
|
|
3.02020431618874E-01 -1.19149868675374E+00 6.45855590696255E+00
|
|
-2.46878950117340E-01 1.99200302717538E+00 9.41709147977303E+00
|
|
3.27190323400645E+00 9.48921935549945E-02 1.03246753222516E+01
|
|
3.18103015433971E+00 3.21118572997926E+00 6.90651007226296E+00
|
|
-2.62142061590389E-01 6.49659678466895E+00 2.70811962561903E-01
|
|
-1.69516622465984E-01 9.77642605687961E+00 2.81304576549631E+00
|
|
3.13944226252724E+00 6.12335666229612E+00 3.39055714055147E+00
|
|
3.93908260195481E+00 9.08391691141770E+00 -1.38271675709226E-01
|
|
-8.10464889311719E-02 7.00167160864921E+00 5.97963739546350E+00
|
|
4.90112368584527E-01 9.83882915168014E+00 1.01045043702532E+01
|
|
3.24044021430578E+00 6.84202579191446E+00 9.02911883188559E+00
|
|
3.55336294803642E+00 9.54439866223259E+00 6.05779104140346E+00
|
|
6.18797501129554E+00 2.65265479586652E-01 3.67438754894889E-01
|
|
6.28823738822642E+00 3.44446985486827E+00 3.27693381218471E+00
|
|
9.31808531732590E+00 1.20911476971732E-02 3.15695011751363E+00
|
|
9.58889802548835E+00 3.13489591798132E+00 5.13181123592859E-02
|
|
6.26912025615597E+00 2.77969756150305E-01 6.10083458351100E+00
|
|
6.19266528263617E+00 3.16215724540179E+00 9.97369067490500E+00
|
|
8.90836978599559E+00 4.62770902938748E-01 8.96560663043667E+00
|
|
9.60378870300644E+00 3.51371334375615E+00 6.84270075058615E+00
|
|
6.90893031037970E+00 6.29374296046353E+00 -2.27777411207981E-01
|
|
6.29687370941607E+00 9.17149647840440E+00 3.27636697491973E+00
|
|
9.47868795077429E+00 6.22344779522392E+00 3.16689946343631E+00
|
|
9.45937682162478E+00 1.03586420150841E+01 -9.48814219699501E-01
|
|
6.27478650353824E+00 6.05070900923726E+00 6.22030319104433E+00
|
|
6.23085633927806E+00 1.00448637770970E+01 9.06968976532252E+00
|
|
9.55321261040493E+00 6.53064413530892E+00 9.45873863388316E+00
|
|
9.54840830449868E+00 9.75024683590734E+00 6.58530784395735E+00
|
|
Reduced coordinates (xred)
|
|
3.54268552581550E-02 -9.35540155839225E-03 3.35660647854065E-02
|
|
2.84660855297371E-02 2.13234569019270E-01 3.10041461073420E-01
|
|
2.63867168267311E-01 -7.01466984825895E-03 2.44004028167484E-01
|
|
2.38509804113109E-01 2.87840377578525E-01 1.89290165276780E-02
|
|
2.35769267462041E-02 -9.30131683648509E-02 5.04180788990051E-01
|
|
-1.92723614455379E-02 1.55503749194019E-01 7.35135946898753E-01
|
|
2.55417894926343E-01 7.40766538290355E-03 8.05985583313938E-01
|
|
2.48323977700211E-01 2.50678042933588E-01 5.39149888545118E-01
|
|
-2.04638611702099E-02 5.07150412542463E-01 2.11406684279393E-02
|
|
-1.32331477334882E-02 7.63187045814178E-01 2.19597639773326E-01
|
|
2.45077459994320E-01 4.78013790967691E-01 2.64680494968889E-01
|
|
3.07500593439095E-01 7.09127003233232E-01 -1.07940418196117E-02
|
|
-6.32681412421327E-03 5.46578579910165E-01 4.66794488326581E-01
|
|
3.82601380628046E-02 7.68058481786116E-01 7.88798155367150E-01
|
|
2.52961765363449E-01 5.34115986878568E-01 7.04849245268196E-01
|
|
2.77389769557878E-01 7.45074056380374E-01 4.72895475519395E-01
|
|
4.83058158571080E-01 2.07076877116825E-02 2.86837435515136E-02
|
|
4.90885042016114E-01 2.68889137772699E-01 2.55810602044083E-01
|
|
7.27407128596870E-01 9.43883504853493E-04 2.46444193404655E-01
|
|
7.48547855229379E-01 2.44722554096903E-01 4.00609776419093E-03
|
|
4.89392681979389E-01 2.16994345160269E-02 4.76255627128103E-01
|
|
4.83424299971598E-01 2.46850682701155E-01 7.78586313419594E-01
|
|
6.95423090241654E-01 3.61257535471310E-02 6.99891227981004E-01
|
|
7.49710281265139E-01 2.74294562354110E-01 5.34168676860745E-01
|
|
5.39338822043692E-01 4.91314829075998E-01 -1.77812186735348E-02
|
|
4.91559227901333E-01 7.15963815644372E-01 2.55766352452750E-01
|
|
7.39944414580350E-01 4.85827306418729E-01 2.47220879269033E-01
|
|
7.38436910353223E-01 8.08637159647471E-01 -7.40682450975410E-02
|
|
4.89835011985811E-01 4.72342623671918E-01 4.85581825998776E-01
|
|
4.86405647094306E-01 7.84142371358079E-01 7.08016375122757E-01
|
|
7.45762108540588E-01 5.09808285348081E-01 7.38387090857389E-01
|
|
7.45387065144316E-01 7.61143390781213E-01 5.14075553782775E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37219E-01 4.99042E-02 (free atoms)
|
|
-7.92229130869234E-02 8.99835432632782E-02 -4.49689101083689E-02
|
|
-8.67591607007333E-02 2.62091064012117E-02 -4.04885180159846E-02
|
|
-1.17872308993581E-02 -1.68530277758836E-02 5.44758598099725E-02
|
|
-4.79354040166928E-03 -5.19547500998904E-02 -6.38480081027786E-02
|
|
-2.29878002063989E-02 1.37174578087672E-01 -1.53064005899609E-02
|
|
3.64742077656023E-02 8.14503641437445E-02 3.45953166383386E-02
|
|
3.95865985225747E-02 -1.48426016562445E-04 -8.38507958723280E-02
|
|
-7.66267140117485E-03 -2.71446034153345E-02 -1.25561079927729E-02
|
|
1.69758842332685E-02 -1.88743794880784E-02 -5.19709003482051E-02
|
|
-9.25052825484346E-03 -5.85647082798386E-02 3.16050584583241E-02
|
|
-1.92324160407629E-02 6.24277615426786E-02 8.36601738901134E-04
|
|
-7.35800863431718E-02 4.59041873649969E-02 1.74329183773298E-02
|
|
-3.63751173520657E-04 -5.55599493408311E-02 6.18865468664373E-02
|
|
-5.11060346636954E-02 -5.24275174693205E-02 -1.46141607811609E-02
|
|
-1.03079582087062E-02 -6.80852871200804E-02 8.86791261506909E-02
|
|
-1.52473108957464E-02 3.46674735426678E-03 -6.24087887580626E-03
|
|
5.81178493218996E-02 -3.14256339085762E-02 -4.98776167007570E-02
|
|
1.52396053049735E-02 -6.09129536225725E-02 -4.40609555137834E-02
|
|
5.79332717399794E-02 -4.98777985393994E-03 1.38593860063625E-02
|
|
4.39957931868942E-02 -3.51699513727813E-02 -9.55871991641021E-03
|
|
-3.10472504466819E-02 -1.21258829603333E-02 -3.58336829114243E-03
|
|
-1.81725809233585E-02 5.39628638315316E-02 -4.52403142862761E-02
|
|
4.85049281277028E-02 -1.03151848287327E-01 9.35117929692074E-02
|
|
1.64208165531603E-02 1.42515161577645E-02 -1.37219186971391E-01
|
|
-4.31850223789188E-02 3.83824217981913E-02 3.67098751116406E-02
|
|
7.43815166826096E-02 5.18696141943359E-02 -4.42610550325218E-02
|
|
3.43960043741793E-02 1.51694390452172E-02 3.48794716207654E-02
|
|
3.57596282394018E-03 -4.06797332214410E-02 8.37453894500967E-02
|
|
3.73121865653881E-02 6.93305483164853E-02 7.57839331930673E-02
|
|
4.30072606546222E-03 -5.39706606432197E-02 6.22170086228359E-02
|
|
3.99556008711392E-02 2.53861373475847E-02 2.22091290896310E-02
|
|
-4.24646961131098E-02 -2.29317359729486E-02 -4.47815167039529E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.01484551664349E+00 -1.15268918920259E+00 5.76051738488206E-01
|
|
1.11138484857639E+00 -3.35738652999522E-01 5.18657915784763E-01
|
|
1.50994427820777E-01 2.15887285809070E-01 -6.97835764165748E-01
|
|
6.14052525453835E-02 6.65540348779596E-01 8.17892983796593E-01
|
|
2.94473720643970E-01 -1.75720634530308E+00 1.96074991557399E-01
|
|
-4.67234601477365E-01 -1.04337916468137E+00 -4.43166006137118E-01
|
|
-5.07104327074181E-01 1.90133727216492E-03 1.07412869512452E+00
|
|
9.81588206490498E-02 3.47722369750435E-01 1.60843743387421E-01
|
|
-2.17461077028169E-01 2.41780801242284E-01 6.65747233460507E-01
|
|
1.18499266944545E-01 7.50213913064733E-01 -4.04860798851132E-01
|
|
2.46367249482172E-01 -7.99699625361713E-01 -1.07168682753235E-02
|
|
9.42560906056031E-01 -5.88032640145611E-01 -2.23315684413594E-01
|
|
4.65965253279961E-03 7.11722951056047E-01 -7.92766665359062E-01
|
|
6.54668304041938E-01 6.71596498781995E-01 1.87207399606671E-01
|
|
1.32044944653526E-01 8.72172528008230E-01 -1.13597960599035E+00
|
|
1.95318052574512E-01 -4.44090336081574E-02 7.99456583990782E-02
|
|
-7.44489649813533E-01 4.02562370368861E-01 6.38932269936697E-01
|
|
-1.95219343956710E-01 7.80294935905154E-01 5.64420840131566E-01
|
|
-7.42125210989136E-01 6.38934599289706E-02 -1.77538734741503E-01
|
|
-5.63586110724115E-01 4.50527077085329E-01 1.22447202129215E-01
|
|
3.97715278221995E-01 1.55332560721869E-01 4.59029478095345E-02
|
|
2.32790761628223E-01 -6.91264285681920E-01 5.79528426007197E-01
|
|
-6.21348129315872E-01 1.32137517656065E+00 -1.19788606793555E+00
|
|
-2.10350660045984E-01 -1.82561921980963E-01 1.75777778510352E+00
|
|
5.53200136673949E-01 -4.91678823234831E-01 -4.70253500180116E-01
|
|
-9.52827228704229E-01 -6.64449757829443E-01 5.66984114966605E-01
|
|
-4.40612816033237E-01 -1.94320514169233E-01 -4.46806031462005E-01
|
|
-4.58080837746736E-02 5.21107382566659E-01 -1.07277843885574E+00
|
|
-4.77969109902622E-01 -8.88124323934177E-01 -9.70792184203192E-01
|
|
-5.50923008985710E-02 6.91364162839645E-01 -7.96999880458528E-01
|
|
-5.11831247159293E-01 -3.25196419422560E-01 -2.84498943638174E-01
|
|
5.43972757208937E-01 2.93755537813472E-01 5.73651228977636E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.19778E-03 4.30246E-04 (free atoms)
|
|
4.80719721590685E-04 3.90744539021689E-04 4.32932087468132E-04
|
|
-7.42233321569379E-05 -6.63764211225975E-04 7.72288361943037E-04
|
|
-7.52592284593440E-04 -1.80761614587167E-04 -2.88389119907827E-04
|
|
-4.09644803011968E-04 4.45852685281331E-04 1.07916472125229E-04
|
|
1.12354961326545E-06 -4.25471748983368E-04 -1.02360645387297E-04
|
|
-5.82916472506514E-04 -7.91388310809075E-04 -3.21229177160271E-05
|
|
-1.13058660618112E-04 -1.19777638487399E-03 6.77756692443274E-04
|
|
-2.92624873857167E-04 2.38079883006685E-04 3.31314959069935E-04
|
|
-3.37099261144155E-04 -1.30436155453485E-04 -6.68333214654317E-05
|
|
-2.63818865560413E-04 4.54805459869827E-06 -3.51774404810726E-04
|
|
-1.17386645558069E-05 4.60629616130321E-05 3.24403773982487E-04
|
|
3.76649583663279E-04 4.95659948681970E-04 5.07980142095490E-04
|
|
3.45785070170516E-05 4.76795170169574E-04 -3.25313911067299E-05
|
|
4.44110013479380E-04 1.64999015383770E-04 4.95663514997858E-04
|
|
1.01045196534199E-04 -4.25542441463024E-04 -1.14569057487431E-03
|
|
4.62633185720798E-04 -4.63777689489961E-04 -1.11117062553854E-05
|
|
-1.38615114142022E-04 -2.04353464414480E-04 -2.35353076667105E-04
|
|
-2.82991420634155E-05 5.93765660721711E-04 -1.10664347231163E-04
|
|
2.96229369939069E-04 -2.94907281392347E-04 3.40453248347036E-04
|
|
2.74280624587165E-04 -7.91253661064502E-06 -1.93697850896765E-04
|
|
3.12999398100372E-04 7.57499357196470E-05 3.64282833920430E-04
|
|
5.92412966486598E-04 1.02243602571863E-03 1.74992724255344E-04
|
|
-3.87785192578011E-04 7.17509744508530E-04 -4.75849489989753E-04
|
|
3.15718650217561E-05 5.15336363773808E-07 -2.96063884117464E-04
|
|
9.81535027676667E-04 -4.10640907188383E-04 -2.09928773226813E-04
|
|
5.55518040567220E-04 -3.82819490176590E-04 -4.18485445159392E-04
|
|
-1.45216231538268E-04 -9.55639070875188E-05 7.65623674466234E-07
|
|
-2.61182756010832E-04 5.42840741906547E-04 -4.04017673618047E-04
|
|
-1.98119998318100E-04 -4.11925459283441E-05 3.17440521151678E-04
|
|
-1.11213052294543E-03 1.62750198590154E-04 -2.80165124970769E-04
|
|
1.03573698935690E-04 2.35412263126153E-04 4.46708526925520E-04
|
|
6.00854266673978E-05 1.02586525272469E-04 -6.39859734998918E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15357025997991E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.17750E-03
|
|
Relative = 4.44174E-05
|
|
|
|
--- Iteration: (13/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 13, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.517655498253 -7.152E+01 4.747E-09 8.526E-01
|
|
ETOT 2 -71.517950692541 -2.952E-04 1.140E-10 7.462E-01
|
|
ETOT 3 -71.519730017508 -1.779E-03 2.067E-09 5.812E-04
|
|
|
|
At SCF step 3 vres2 = 5.81E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.37479067E-03 sigma(3 2)= -2.21342095E-06
|
|
sigma(2 2)= -3.97733928E-03 sigma(3 1)= -1.08521961E-04
|
|
sigma(3 3)= -4.17495705E-03 sigma(2 1)= 1.52047524E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 13, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.779E-03, res2: 5.812E-04, residm: 2.067E-09, diffor: null, }
|
|
etotal : -7.15197300E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10868052E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.37479067E-03, 1.52047524E-04, -1.08521961E-04, ]
|
|
- [ 1.52047524E-04, -3.97733928E-03, -2.21342095E-06, ]
|
|
- [ -1.08521961E-04, -2.21342095E-06, -4.17495705E-03, ]
|
|
pressure_GPa: 1.2285E+02
|
|
xred :
|
|
- [ 3.7497E-02, -4.1125E-03, 3.5951E-02, Al]
|
|
- [ 2.5806E-02, 2.0856E-01, 3.1516E-01, Al]
|
|
- [ 2.5729E-01, -8.8277E-03, 2.4288E-01, Al]
|
|
- [ 2.3512E-01, 2.9014E-01, 1.8279E-02, Al]
|
|
- [ 2.2917E-02, -9.2972E-02, 5.0297E-01, Al]
|
|
- [ -2.3176E-02, 1.5127E-01, 7.3569E-01, Al]
|
|
- [ 2.5537E-01, -2.4459E-03, 8.0942E-01, Al]
|
|
- [ 2.4578E-01, 2.5205E-01, 5.4142E-01, Al]
|
|
- [ -2.2723E-02, 5.0564E-01, 1.9347E-02, Al]
|
|
- [ -1.5525E-02, 7.6185E-01, 2.1762E-01, Al]
|
|
- [ 2.4459E-01, 4.7991E-01, 2.6729E-01, Al]
|
|
- [ 3.0865E-01, 7.1438E-01, -6.2461E-03, Al]
|
|
- [ -6.0282E-03, 5.4903E-01, 4.6804E-01, Al]
|
|
- [ 4.0596E-02, 7.6821E-01, 7.9237E-01, Al]
|
|
- [ 2.5361E-01, 5.2898E-01, 6.9763E-01, Al]
|
|
- [ 2.8074E-01, 7.4134E-01, 4.7287E-01, Al]
|
|
- [ 4.8331E-01, 1.8235E-02, 2.5460E-02, Al]
|
|
- [ 4.9105E-01, 2.7228E-01, 2.5388E-01, Al]
|
|
- [ 7.3123E-01, -1.5891E-03, 2.4955E-01, Al]
|
|
- [ 7.5174E-01, 2.4393E-01, 2.1878E-03, Al]
|
|
- [ 4.9136E-01, 2.1935E-02, 4.7933E-01, Al]
|
|
- [ 4.8792E-01, 2.5643E-01, 7.7890E-01, Al]
|
|
- [ 6.9361E-01, 3.9540E-02, 6.9827E-01, Al]
|
|
- [ 7.5033E-01, 2.7447E-01, 5.2852E-01, Al]
|
|
- [ 5.4624E-01, 4.8877E-01, -1.8662E-02, Al]
|
|
- [ 4.9778E-01, 7.1415E-01, 2.5131E-01, Al]
|
|
- [ 7.3954E-01, 4.8545E-01, 2.4801E-01, Al]
|
|
- [ 7.3645E-01, 8.1189E-01, -7.5157E-02, Al]
|
|
- [ 4.8906E-01, 4.7371E-01, 4.8997E-01, Al]
|
|
- [ 4.7739E-01, 7.8411E-01, 7.0728E-01, Al]
|
|
- [ 7.4747E-01, 5.1229E-01, 7.4266E-01, Al]
|
|
- [ 7.4501E-01, 7.6142E-01, 5.0779E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.02121868E-01, 7.79031465E-02, -5.34835436E-02, ]
|
|
- [ -8.04530937E-02, 3.98900409E-02, -4.63123015E-02, ]
|
|
- [ 3.74245427E-02, -1.61741193E-02, 6.84982992E-02, ]
|
|
- [ 4.46564378E-03, -5.34352907E-02, -6.19253811E-02, ]
|
|
- [ -9.38857356E-03, 1.19607272E-01, -7.36221096E-03, ]
|
|
- [ 5.90439646E-02, 8.11351987E-02, 3.49544633E-02, ]
|
|
- [ 3.99633873E-02, 5.41522659E-02, -9.61410075E-02, ]
|
|
- [ 8.06123175E-04, -4.74491190E-02, -1.46826709E-02, ]
|
|
- [ 1.93189909E-02, -1.34509504E-02, -4.60412150E-02, ]
|
|
- [ -6.41695924E-03, -5.61477913E-02, 2.46362720E-02, ]
|
|
- [ -2.28758810E-02, 5.11385478E-02, -8.17595789E-03, ]
|
|
- [ -6.97942256E-02, 1.44391646E-02, 6.68762927E-03, ]
|
|
- [ -4.83585897E-03, -5.75941998E-02, 5.93634885E-02, ]
|
|
- [ -6.24866539E-02, -6.50967703E-02, -2.14595367E-02, ]
|
|
- [ -2.69647586E-02, -4.35873302E-02, 1.28726805E-01, ]
|
|
- [ -2.85560177E-02, 2.71645532E-02, -3.21833928E-02, ]
|
|
- [ 6.00053923E-02, -1.39211525E-02, -2.50210169E-02, ]
|
|
- [ 1.13023254E-02, -7.44530151E-02, -3.71871473E-02, ]
|
|
- [ 4.02950679E-02, 7.94614044E-03, 1.34889484E-03, ]
|
|
- [ 4.11777952E-02, -4.45085149E-02, -5.60200923E-04, ]
|
|
- [ -5.59750063E-02, -6.37548336E-03, -3.51178723E-02, ]
|
|
- [ -4.10650909E-02, 1.78022163E-02, -5.11723235E-02, ]
|
|
- [ 3.93229631E-02, -1.18060535E-01, 1.02838912E-01, ]
|
|
- [ 1.56005997E-02, 2.48653968E-02, -1.17688592E-01, ]
|
|
- [ -6.88817234E-02, 6.65528351E-02, 5.45320767E-02, ]
|
|
- [ 5.88121032E-02, 5.63712555E-02, -2.62230240E-02, ]
|
|
- [ 4.57852356E-02, 1.29342236E-02, 3.65010230E-02, ]
|
|
- [ 8.20597372E-03, -4.05777655E-02, 7.56432199E-02, ]
|
|
- [ 5.33538229E-02, 5.96785531E-02, 5.32836433E-02, ]
|
|
- [ 5.41100258E-02, -5.43700970E-02, 6.61347562E-02, ]
|
|
- [ 4.77446534E-02, 1.91505654E-02, -1.05156248E-02, ]
|
|
- [ -5.69229004E-02, -2.55292418E-02, -2.18964635E-02, ]
|
|
force_length_stats: {min: 4.10932252E-02, max: 1.61432422E-01, mean: 8.52893246E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.45515384
|
|
2 2.00000 1.22322529
|
|
3 2.00000 1.43426756
|
|
4 2.00000 1.23062871
|
|
5 2.00000 1.35455820
|
|
6 2.00000 1.31256079
|
|
7 2.00000 1.43788717
|
|
8 2.00000 1.33196008
|
|
9 2.00000 1.23033973
|
|
10 2.00000 1.36865008
|
|
11 2.00000 1.41857654
|
|
12 2.00000 1.28696226
|
|
13 2.00000 1.24453247
|
|
14 2.00000 1.31826126
|
|
15 2.00000 1.27438259
|
|
16 2.00000 1.56086069
|
|
17 2.00000 1.49809261
|
|
18 2.00000 1.38203907
|
|
19 2.00000 1.16365912
|
|
20 2.00000 1.29886187
|
|
21 2.00000 1.43234950
|
|
22 2.00000 1.37224368
|
|
23 2.00000 1.56296267
|
|
24 2.00000 1.42290497
|
|
25 2.00000 1.40005584
|
|
26 2.00000 1.29509436
|
|
27 2.00000 1.34938614
|
|
28 2.00000 1.18590593
|
|
29 2.00000 1.42911150
|
|
30 2.00000 1.40831717
|
|
31 2.00000 1.27609469
|
|
32 2.00000 1.32766435
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.80330392067062E-01 -5.26814077558422E-02 4.60537028023130E-01
|
|
3.30569824726694E-01 2.67167284867175E+00 4.03723603499037E+00
|
|
3.29588339014603E+00 -1.13082612245216E-01 3.11131204982256E+00
|
|
3.01189232912235E+00 3.71663484465955E+00 2.34152078528333E-01
|
|
2.93568480444056E-01 -1.19097369108897E+00 6.44303579729143E+00
|
|
-2.96880488016295E-01 1.93777058331912E+00 9.42419280910505E+00
|
|
3.27131836149429E+00 -3.13314626013896E-02 1.03687166576231E+01
|
|
3.14838413427418E+00 3.22873548335368E+00 6.93553353574044E+00
|
|
-2.91078984231271E-01 6.47725423124688E+00 2.47837643263846E-01
|
|
-1.98873953421694E-01 9.75926561746201E+00 2.78774631837562E+00
|
|
3.13313443961926E+00 6.14764721715747E+00 3.42394303685122E+00
|
|
3.95383038834490E+00 9.15121579777101E+00 -8.00121564930848E-02
|
|
-7.72212382819963E-02 7.03301173554687E+00 5.99557006871715E+00
|
|
5.20031640222292E-01 9.84072597076112E+00 1.01502201813058E+01
|
|
3.24872492116209E+00 6.77623664962955E+00 8.93666187709356E+00
|
|
3.59624597209820E+00 9.49650561926828E+00 6.05749376648768E+00
|
|
6.19113927505144E+00 2.33587439527901E-01 3.26145186793588E-01
|
|
6.29030146623325E+00 3.48786446340812E+00 3.25220098477824E+00
|
|
9.36711935760500E+00 -2.03564822568474E-02 3.19669629523853E+00
|
|
9.62984402100087E+00 3.12469221882538E+00 2.80255579348143E-02
|
|
6.29425961128047E+00 2.80989024216301E-01 6.14016126176881E+00
|
|
6.25022520832169E+00 3.28484594694677E+00 9.97771611894834E+00
|
|
8.88518833949849E+00 5.06508639334876E-01 8.94488246996228E+00
|
|
9.61172818266169E+00 3.51594508326778E+00 6.77036215399449E+00
|
|
6.99739636885377E+00 6.26117991141107E+00 -2.39060410789421E-01
|
|
6.37662356925517E+00 9.14828814648336E+00 3.21923774558778E+00
|
|
9.47348739585462E+00 6.21864410975056E+00 3.17707076800138E+00
|
|
9.43394164271691E+00 1.04003176350008E+01 -9.62757708186929E-01
|
|
6.26482594909062E+00 6.06818226166644E+00 6.27653970025532E+00
|
|
6.11539637011666E+00 1.00444541248727E+01 9.06029786639194E+00
|
|
9.57503584730752E+00 6.56249894958786E+00 9.51345438671796E+00
|
|
9.54362778538182E+00 9.75375110280117E+00 6.50485089587673E+00
|
|
Reduced coordinates (xred)
|
|
3.74965177257660E-02 -4.11252207305559E-03 3.59513683078165E-02
|
|
2.58056069263617E-02 2.08561502628552E-01 3.15162844261543E-01
|
|
2.57289882134741E-01 -8.82768245473977E-03 2.42881502718388E-01
|
|
2.35120400399871E-01 2.90135428935172E-01 1.82788507828519E-02
|
|
2.29171335241262E-02 -9.29721850967191E-02 5.02969226954834E-01
|
|
-2.31756821246132E-02 1.51270147019447E-01 7.35690305160425E-01
|
|
2.55372237431249E-01 -2.44585968785243E-03 8.09423626668473E-01
|
|
2.45775498382059E-01 2.52048047100210E-01 5.41415576560534E-01
|
|
-2.27227934606769E-02 5.05640455210530E-01 1.93472008793010E-02
|
|
-1.55248987838949E-02 7.61847433057144E-01 2.17622663417301E-01
|
|
2.44585046028045E-01 4.79910009145782E-01 2.67286731994631E-01
|
|
3.08651864820055E-01 7.14380624338096E-01 -6.24606998384737E-03
|
|
-6.02819970975771E-03 5.49025115967750E-01 4.68038256730457E-01
|
|
4.05957564576341E-02 7.68206555094545E-01 7.92366915012166E-01
|
|
2.53608502822958E-01 5.28980222453517E-01 6.97631684394501E-01
|
|
2.80737390483856E-01 7.41335333276212E-01 4.72872269046657E-01
|
|
4.83305173696443E-01 1.82347727968697E-02 2.54602019354870E-02
|
|
4.91046172227420E-01 2.72276695035763E-01 2.53879858296506E-01
|
|
7.31234922529664E-01 -1.58910868515593E-03 2.49546939519011E-01
|
|
7.51744263934494E-01 2.43926012398546E-01 2.18778750466934E-03
|
|
4.91355160911824E-01 2.19351306960422E-02 4.79325625430821E-01
|
|
4.87917658729249E-01 2.56428255030974E-01 7.78900555733672E-01
|
|
6.93613453512763E-01 3.95400967474532E-02 6.98273416858882E-01
|
|
7.50330068904113E-01 2.74468780895221E-01 5.28521635752888E-01
|
|
5.46244837537375E-01 4.88772826808046E-01 -1.86620148937877E-02
|
|
4.97784821955907E-01 7.14152080131410E-01 2.51306615580623E-01
|
|
7.39538438396145E-01 4.85452311455938E-01 2.48014892115642E-01
|
|
7.36451338229267E-01 8.11890525761184E-01 -7.51567297569812E-02
|
|
4.89057451139002E-01 4.73706655867794E-01 4.89971873556231E-01
|
|
4.77392378619568E-01 7.84110392261729E-01 7.07283205807333E-01
|
|
7.47465717978729E-01 5.12294999967827E-01 7.42658422070098E-01
|
|
7.45013878640267E-01 7.61416947915783E-01 5.07794761582883E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.28727E-01 5.20864E-02 (free atoms)
|
|
-1.02121867553611E-01 7.79031464556897E-02 -5.34835435955418E-02
|
|
-8.04530936827379E-02 3.98900409059115E-02 -4.63123014590779E-02
|
|
3.74245427457531E-02 -1.61741192545402E-02 6.84982992152107E-02
|
|
4.46564378055573E-03 -5.34352907432023E-02 -6.19253811469104E-02
|
|
-9.38857355604072E-03 1.19607271924905E-01 -7.36221095898440E-03
|
|
5.90439646226265E-02 8.11351986788967E-02 3.49544633088442E-02
|
|
3.99633873131135E-02 5.41522658665314E-02 -9.61410074549246E-02
|
|
8.06123175322438E-04 -4.74491189568239E-02 -1.46826709333280E-02
|
|
1.93189908769741E-02 -1.34509504488938E-02 -4.60412150055103E-02
|
|
-6.41695923689794E-03 -5.61477912714723E-02 2.46362720005011E-02
|
|
-2.28758810194666E-02 5.11385477907339E-02 -8.17595789303951E-03
|
|
-6.97942256167862E-02 1.44391646441028E-02 6.68762926600850E-03
|
|
-4.83585896894424E-03 -5.75941997519053E-02 5.93634885025495E-02
|
|
-6.24866538535402E-02 -6.50967703073921E-02 -2.14595367349459E-02
|
|
-2.69647585933820E-02 -4.35873301568065E-02 1.28726805481603E-01
|
|
-2.85560177104716E-02 2.71645532084438E-02 -3.21833928225869E-02
|
|
6.00053923124660E-02 -1.39211525456426E-02 -2.50210169087459E-02
|
|
1.13023254198371E-02 -7.44530150720751E-02 -3.71871472936040E-02
|
|
4.02950678576139E-02 7.94614044475075E-03 1.34889484190940E-03
|
|
4.11777952399266E-02 -4.45085149250747E-02 -5.60200923036605E-04
|
|
-5.59750063011313E-02 -6.37548335888384E-03 -3.51178722922240E-02
|
|
-4.10650909080102E-02 1.78022162762918E-02 -5.11723234937614E-02
|
|
3.93229631054104E-02 -1.18060534620106E-01 1.02838911590892E-01
|
|
1.56005997143690E-02 2.48653967646772E-02 -1.17688592016027E-01
|
|
-6.88817233776503E-02 6.65528351085554E-02 5.45320767006343E-02
|
|
5.88121032411051E-02 5.63712554789577E-02 -2.62230240325327E-02
|
|
4.57852355840094E-02 1.29342236456174E-02 3.65010229528183E-02
|
|
8.20597371508747E-03 -4.05777654957297E-02 7.56432198742386E-02
|
|
5.33538228882358E-02 5.96785531250305E-02 5.32836432896088E-02
|
|
5.41100257755352E-02 -5.43700970296706E-02 6.61347562393573E-02
|
|
4.77446533897488E-02 1.91505653694429E-02 -1.05156247745569E-02
|
|
-5.69229003790198E-02 -2.55292417503190E-02 -2.18964635248376E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.30818112336176E+00 -9.97939306097385E-01 6.85124193458890E-01
|
|
1.03060413007587E+00 -5.10991424004727E-01 5.93260581690788E-01
|
|
-4.79408392573097E-01 2.07190467650660E-01 -8.77463212946848E-01
|
|
-5.72048968289189E-02 6.84506074420421E-01 7.93264132491922E-01
|
|
1.20267627252882E-01 -1.53216915335803E+00 9.43099223845902E-02
|
|
-7.56353186815845E-01 -1.03934189507667E+00 -4.47766674986294E-01
|
|
-5.11930991480984E-01 -6.93690525750268E-01 1.23156630549758E+00
|
|
-1.03264378758804E-02 6.07823213836914E-01 1.88085014655931E-01
|
|
-2.47476273134038E-01 1.72306675250330E-01 5.89787964220587E-01
|
|
8.22012478246626E-02 7.19253206187560E-01 -3.15590644326419E-01
|
|
2.93040035859368E-01 -6.55084797199301E-01 1.04734020609836E-01
|
|
8.94064030151031E-01 -1.84965699090956E-01 -8.56685308975689E-02
|
|
6.19473533921758E-02 7.37781698821907E-01 -7.60446287717659E-01
|
|
8.00454035863850E-01 8.33889627637692E-01 2.74896665574657E-01
|
|
3.45418557581224E-01 5.58353699308692E-01 -1.64899037821934E+00
|
|
3.65802586871141E-01 -3.47977926600165E-01 4.12269262057338E-01
|
|
-7.68669075522689E-01 1.78329964109681E-01 3.20519226601035E-01
|
|
-1.44782788628113E-01 9.53743123073282E-01 4.76367356831067E-01
|
|
-5.16179819256034E-01 -1.01790059097257E-01 -1.72793429248594E-02
|
|
-5.27487557023460E-01 5.70154076190207E-01 7.17617382409891E-03
|
|
7.17039830717491E-01 8.16699418273020E-02 4.49859944063389E-01
|
|
5.26043814531611E-01 -2.28046390499298E-01 6.55517463955084E-01
|
|
-5.03727157380307E-01 1.51235544848356E+00 -1.31736645747933E+00
|
|
-1.99843682341066E-01 -3.18525732555515E-01 1.50759086372531E+00
|
|
8.82374876467700E-01 -8.52541817740595E-01 -6.98555902535125E-01
|
|
-7.53383042518556E-01 -7.22115782685448E-01 3.35916937856744E-01
|
|
-5.86508867831161E-01 -1.65687404900359E-01 -4.67578104025602E-01
|
|
-1.05118523290270E-01 5.19801176000297E-01 -9.68989646588996E-01
|
|
-6.83462471198301E-01 -7.64482265531641E-01 -6.82563470539889E-01
|
|
-6.93149430184606E-01 6.96480942950081E-01 -8.47186227426168E-01
|
|
-6.11609009922683E-01 -2.45318742382564E-01 1.34705153362074E-01
|
|
7.29182353855243E-01 3.27029586821586E-01 2.80493697753169E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.26349E-03 4.30246E-04 (free atoms)
|
|
3.45907018430903E-04 5.80939259188595E-04 3.51584498929525E-04
|
|
-2.53041555561471E-04 -6.25913522692375E-04 6.97914285445744E-04
|
|
-8.31512222997223E-04 -2.15383087308539E-04 -1.99301459963494E-04
|
|
-4.29795556336013E-04 3.47107754914635E-04 -1.85110752411402E-05
|
|
-6.12585718565234E-05 -1.34109791997048E-04 -1.39822883149504E-04
|
|
-5.37628455632848E-04 -6.25679120617202E-04 3.59444105438369E-05
|
|
-4.60741247584698E-05 -1.26349005358365E-03 5.26093428060550E-04
|
|
-3.19038337828216E-04 2.03270950476700E-04 3.03314191986062E-04
|
|
-3.06938191625667E-04 -1.74464878686334E-04 -1.77197789574740E-04
|
|
-2.84501639959601E-04 -1.12295181959369E-04 -2.85385805736854E-04
|
|
-4.36088016782461E-05 1.79750906177979E-04 3.33380430172069E-04
|
|
2.22397278055507E-04 6.27100201830979E-04 5.65531988215413E-04
|
|
3.86646251019200E-05 3.70197317189956E-04 9.66289645083976E-05
|
|
3.51447902489339E-04 7.22542060036203E-05 4.72514301686727E-04
|
|
9.34118405965983E-05 -5.89450578821233E-04 -1.01569371587994E-03
|
|
4.44798178947851E-04 -4.82985378673530E-04 3.36450441634496E-06
|
|
-2.73682913396629E-05 -2.85205253832642E-04 -3.62720805065742E-04
|
|
5.18072492962630E-06 4.96314749318956E-04 -2.02838720640833E-04
|
|
4.32027319273501E-04 -3.19769845608822E-04 3.83823215325922E-04
|
|
3.65216982821673E-04 -6.64188108432063E-05 -2.23473287346465E-04
|
|
2.83216387126322E-04 4.25458340041267E-05 3.97344911024689E-04
|
|
5.94702475296129E-04 1.17342719452775E-03 8.62621371503340E-05
|
|
-2.81352037549685E-04 5.42663397769075E-04 -3.02477572869761E-04
|
|
6.28000295497453E-05 7.86307661090447E-06 -5.84779850966386E-04
|
|
9.29519597220497E-04 -3.64988249838413E-04 -1.50251744728175E-04
|
|
7.22816277292536E-04 -2.85039619179491E-04 -5.26959867255992E-04
|
|
-8.70087996002072E-05 -6.35020295079053E-05 6.63896239511191E-05
|
|
-2.58267845277350E-04 4.58549344552415E-04 -2.24673018591400E-04
|
|
-1.37624512489217E-04 1.04488995582408E-04 4.85996359052424E-04
|
|
-1.16025364915440E-03 5.07316234540069E-05 -1.57234243382328E-04
|
|
1.77881372373755E-04 2.93110924715526E-04 5.25202400177305E-04
|
|
-4.71541586110137E-06 5.83796668321345E-05 -7.59967810253708E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15197300175078E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.59726E-02
|
|
Relative = 2.23306E-04
|
|
|
|
--- Iteration: (14/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 14, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.496677191381 -7.150E+01 4.902E-08 1.079E+00
|
|
ETOT 2 -71.496963141899 -2.860E-04 1.224E-10 9.649E-01
|
|
ETOT 3 -71.499252064486 -2.289E-03 5.497E-09 5.373E-04
|
|
|
|
At SCF step 3 vres2 = 5.37E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.40164611E-03 sigma(3 2)= -4.30171323E-05
|
|
sigma(2 2)= -3.97472497E-03 sigma(3 1)= -1.64607395E-04
|
|
sigma(3 3)= -4.17810537E-03 sigma(2 1)= 1.38746065E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 14, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.289E-03, res2: 5.373E-04, residm: 5.497E-09, diffor: null, }
|
|
etotal : -7.14992521E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.11037918E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.40164611E-03, 1.38746065E-04, -1.64607395E-04, ]
|
|
- [ 1.38746065E-04, -3.97472497E-03, -4.30171323E-05, ]
|
|
- [ -1.64607395E-04, -4.30171323E-05, -4.17810537E-03, ]
|
|
pressure_GPa: 1.2312E+02
|
|
xred :
|
|
- [ 3.7982E-02, 2.4934E-03, 3.7537E-02, Al]
|
|
- [ 2.1800E-02, 2.0442E-01, 3.1966E-01, Al]
|
|
- [ 2.5116E-01, -1.0940E-02, 2.4283E-01, Al]
|
|
- [ 2.3173E-01, 2.9163E-01, 1.6625E-02, Al]
|
|
- [ 2.2092E-02, -9.1020E-02, 5.0161E-01, Al]
|
|
- [ -2.6225E-02, 1.4824E-01, 7.3682E-01, Al]
|
|
- [ 2.5596E-01, -1.1658E-02, 8.1140E-01, Al]
|
|
- [ 2.4318E-01, 2.5269E-01, 5.4350E-01, Al]
|
|
- [ -2.4724E-02, 5.0388E-01, 1.6778E-02, Al]
|
|
- [ -1.7971E-02, 7.5958E-01, 2.1600E-01, Al]
|
|
- [ 2.4372E-01, 4.8267E-01, 2.6982E-01, Al]
|
|
- [ 3.0871E-01, 7.1998E-01, -1.4882E-03, Al]
|
|
- [ -5.8000E-03, 5.5061E-01, 4.7026E-01, Al]
|
|
- [ 4.1986E-02, 7.6732E-01, 7.9567E-01, Al]
|
|
- [ 2.5384E-01, 5.2303E-01, 6.9231E-01, Al]
|
|
- [ 2.8370E-01, 7.3795E-01, 4.7233E-01, Al]
|
|
- [ 4.8452E-01, 1.5483E-02, 2.1764E-02, Al]
|
|
- [ 4.9139E-01, 2.7455E-01, 2.5131E-01, Al]
|
|
- [ 7.3579E-01, -4.0526E-03, 2.5274E-01, Al]
|
|
- [ 7.5567E-01, 2.4240E-01, 3.1931E-04, Al]
|
|
- [ 4.9247E-01, 2.2074E-02, 4.8190E-01, Al]
|
|
- [ 4.9186E-01, 2.6651E-01, 7.7840E-01, Al]
|
|
- [ 6.9239E-01, 4.1146E-02, 6.9826E-01, Al]
|
|
- [ 7.5121E-01, 2.7504E-01, 5.2087E-01, Al]
|
|
- [ 5.5221E-01, 4.8724E-01, -1.8692E-02, Al]
|
|
- [ 5.0509E-01, 7.1320E-01, 2.4633E-01, Al]
|
|
- [ 7.3985E-01, 4.8528E-01, 2.4941E-01, Al]
|
|
- [ 7.3455E-01, 8.1457E-01, -7.5062E-02, Al]
|
|
- [ 4.8911E-01, 4.7605E-01, 4.9531E-01, Al]
|
|
- [ 4.6904E-01, 7.8321E-01, 7.0759E-01, Al]
|
|
- [ 7.4997E-01, 5.1514E-01, 7.4686E-01, Al]
|
|
- [ 7.4372E-01, 7.6129E-01, 5.0102E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.16603265E-01, 5.88028183E-02, -5.95207345E-02, ]
|
|
- [ -6.74446258E-02, 5.33284115E-02, -5.28861364E-02, ]
|
|
- [ 7.69740803E-02, -1.35984059E-02, 7.40653195E-02, ]
|
|
- [ 1.47487595E-02, -5.10260967E-02, -5.56410138E-02, ]
|
|
- [ -3.27472553E-04, 9.72019170E-02, 2.11906465E-03, ]
|
|
- [ 7.50722939E-02, 8.22075952E-02, 3.12160214E-02, ]
|
|
- [ 2.81943754E-02, 1.02236179E-01, -1.02036186E-01, ]
|
|
- [ 7.97411845E-03, -6.76707351E-02, -2.19788377E-02, ]
|
|
- [ 2.13211322E-02, -8.03191346E-03, -3.76921960E-02, ]
|
|
- [ -1.37222962E-03, -4.87249775E-02, 1.63998185E-02, ]
|
|
- [ -2.21911699E-02, 3.44664079E-02, -1.97643627E-02, ]
|
|
- [ -6.78367291E-02, -1.33170503E-02, 3.87269823E-03, ]
|
|
- [ -9.13191680E-03, -5.59701476E-02, 5.67842309E-02, ]
|
|
- [ -7.28539577E-02, -7.30007125E-02, -2.88959075E-02, ]
|
|
- [ -4.43872675E-02, -1.60121718E-02, 1.59642458E-01, ]
|
|
- [ -4.10113709E-02, 4.77447984E-02, -5.13078719E-02, ]
|
|
- [ 5.68510395E-02, 5.24402978E-03, -2.27954203E-03, ]
|
|
- [ 6.06812200E-03, -7.81827653E-02, -2.64851260E-02, ]
|
|
- [ 2.18027346E-02, 2.02581095E-02, -9.65690149E-03, ]
|
|
- [ 3.33537091E-02, -4.81221816E-02, 7.37426738E-03, ]
|
|
- [ -7.09393554E-02, -3.59812609E-03, -5.61967383E-02, ]
|
|
- [ -5.20786288E-02, -1.81804572E-02, -5.80647280E-02, ]
|
|
- [ 2.94926523E-02, -1.14287886E-01, 1.01216760E-01, ]
|
|
- [ 9.85174814E-03, 2.14619161E-02, -8.47647584E-02, ]
|
|
- [ -8.48206464E-02, 8.71725752E-02, 7.17179737E-02, ]
|
|
- [ 4.12676796E-02, 5.93662143E-02, -9.00970239E-03, ]
|
|
- [ 5.56732492E-02, 9.90166064E-03, 3.35265592E-02, ]
|
|
- [ 1.48218084E-02, -4.36742551E-02, 6.96529076E-02, ]
|
|
- [ 6.86159592E-02, 4.65418004E-02, 2.32638868E-02, ]
|
|
- [ 9.81470372E-02, -5.78947975E-02, 6.75732891E-02, ]
|
|
- [ 5.29902805E-02, 1.29945714E-02, -4.08425090E-02, ]
|
|
- [ -6.22221439E-02, -2.76363248E-02, -1.40200267E-03, ]
|
|
force_length_stats: {min: 3.12890713E-02, max: 1.66470219E-01, mean: 8.96394475E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.43449983
|
|
2 2.00000 1.28598707
|
|
3 2.00000 1.40954238
|
|
4 2.00000 1.23191971
|
|
5 2.00000 1.34267815
|
|
6 2.00000 1.30435924
|
|
7 2.00000 1.45784879
|
|
8 2.00000 1.33036654
|
|
9 2.00000 1.21210320
|
|
10 2.00000 1.32986285
|
|
11 2.00000 1.39671925
|
|
12 2.00000 1.27237576
|
|
13 2.00000 1.24098523
|
|
14 2.00000 1.31392267
|
|
15 2.00000 1.35779454
|
|
16 2.00000 1.58132940
|
|
17 2.00000 1.38970585
|
|
18 2.00000 1.34625136
|
|
19 2.00000 1.21055410
|
|
20 2.00000 1.21300713
|
|
21 2.00000 1.39840125
|
|
22 2.00000 1.40021011
|
|
23 2.00000 1.56255306
|
|
24 2.00000 1.40298722
|
|
25 2.00000 1.44680016
|
|
26 2.00000 1.33633359
|
|
27 2.00000 1.37326593
|
|
28 2.00000 1.27764884
|
|
29 2.00000 1.42428098
|
|
30 2.00000 1.43568594
|
|
31 2.00000 1.24363469
|
|
32 2.00000 1.29066986
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.86550775121986E-01 3.19407352349924E-02 4.80843343030414E-01
|
|
2.79256544647329E-01 2.61861477145772E+00 4.09485332571725E+00
|
|
3.21737480457940E+00 -1.40142910535447E-01 3.11062053160240E+00
|
|
2.96840331578907E+00 3.73576868973874E+00 2.12965335305547E-01
|
|
2.83004101838805E-01 -1.16596637918778E+00 6.42565758417173E+00
|
|
-3.35935872124968E-01 1.89890800890982E+00 9.43860646186404E+00
|
|
3.27889632543245E+00 -1.49337859662283E-01 1.03940870376802E+01
|
|
3.11516288994781E+00 3.23697552366305E+00 6.96221109460404E+00
|
|
-3.16719496992703E-01 6.45472121887731E+00 2.14922894007901E-01
|
|
-2.30209715786274E-01 9.73022885883599E+00 2.76691361062313E+00
|
|
3.12200343691068E+00 6.18295090528247E+00 3.45641313971329E+00
|
|
3.95463335739576E+00 9.22299458480054E+00 -1.90635607750491E-02
|
|
-7.42986286057452E-02 7.05327922511805E+00 6.02400912380282E+00
|
|
5.37845115360328E-01 9.82934766697121E+00 1.01925820589067E+01
|
|
3.25168074708074E+00 6.70003842162847E+00 8.86844491940758E+00
|
|
3.63425897114329E+00 9.45308433517379E+00 6.05060536171248E+00
|
|
6.20665176286774E+00 1.98343072560680E-01 2.78796371363938E-01
|
|
6.29472468004939E+00 3.51701059351397E+00 3.21929930950169E+00
|
|
9.42550904997095E+00 -5.19140647293395E-02 3.23761956605010E+00
|
|
9.68014289381419E+00 3.10515119911819E+00 4.09030468925926E-03
|
|
6.30851701579809E+00 2.82772386855029E-01 6.17319479800327E+00
|
|
6.30068863559407E+00 3.41395838962415E+00 9.97136349831360E+00
|
|
8.86952639700409E+00 5.27084028175240E-01 8.94472823255758E+00
|
|
9.62303938746951E+00 3.52331462423578E+00 6.67230562932638E+00
|
|
7.07377563507822E+00 6.24149461800878E+00 -2.39442517751055E-01
|
|
6.47021386288218E+00 9.13608661371216E+00 3.15544832544683E+00
|
|
9.47753612096989E+00 6.21637772407325E+00 3.19494040844409E+00
|
|
9.40960865639487E+00 1.04346363301614E+01 -9.61541500470852E-01
|
|
6.26555521109384E+00 6.09826128282317E+00 6.34495248402602E+00
|
|
6.00838905187449E+00 1.00329116242491E+01 9.06422352351078E+00
|
|
9.60712192280720E+00 6.59899398249002E+00 9.56725926373122E+00
|
|
9.52709304459347E+00 9.75211179882193E+00 6.41809004188284E+00
|
|
Reduced coordinates (xred)
|
|
3.79821057862597E-02 2.49342195433196E-03 3.75365607361759E-02
|
|
2.17998863893309E-02 2.04419576226208E-01 3.19660681164501E-01
|
|
2.51161186930476E-01 -1.09401179184580E-02 2.42827520031413E-01
|
|
2.31725473519834E-01 2.91629093656420E-01 1.66249285952808E-02
|
|
2.20924357407342E-02 -9.10200139881170E-02 5.01612613908800E-01
|
|
-2.62245021174839E-02 1.48236378525357E-01 7.36815492729433E-01
|
|
2.55963803702768E-01 -1.16579125419425E-02 8.11404140334132E-01
|
|
2.43182114750024E-01 2.52691297709840E-01 5.43498133848871E-01
|
|
-2.47243947691415E-02 5.03881437851468E-01 1.67777434822717E-02
|
|
-1.79710941285148E-02 7.59580707169086E-01 2.15996378659105E-01
|
|
2.43716115293574E-01 4.82665956696524E-01 2.69821478510015E-01
|
|
3.08714547806070E-01 7.19983964465303E-01 -1.48817804645192E-03
|
|
-5.80004907148674E-03 5.50607277526780E-01 4.70258323481875E-01
|
|
4.19863478033043E-02 7.67318319045371E-01 7.95673853154306E-01
|
|
2.53839246454390E-01 5.23031883031106E-01 6.92306394957657E-01
|
|
2.83704837716104E-01 7.37945693612318E-01 4.72334532530248E-01
|
|
4.84516140739090E-01 1.54834560937299E-02 2.17639634163886E-02
|
|
4.91391466046010E-01 2.74551958900388E-01 2.51311421506767E-01
|
|
7.35793056203821E-01 -4.05262019745039E-03 2.52741574242787E-01
|
|
7.55670795770038E-01 2.42400561992052E-01 3.19305596351230E-04
|
|
4.92468151116167E-01 2.20743471393465E-02 4.81904355816024E-01
|
|
4.91857036346141E-01 2.66507290368786E-01 7.78404644677096E-01
|
|
6.92390819438259E-01 4.11462941588790E-02 6.98261376468195E-01
|
|
7.51213066937510E-01 2.75044076833394E-01 5.20866949986446E-01
|
|
5.52207309529916E-01 4.87236113818015E-01 -1.86918436964133E-02
|
|
5.05090855806572E-01 7.13199579524759E-01 2.46326957489994E-01
|
|
7.39854498124113E-01 4.85275388296116E-01 2.49409867950358E-01
|
|
7.34551807681099E-01 8.14569580808854E-01 -7.50617877026426E-02
|
|
4.89114380257130E-01 4.76054744951067E-01 4.95312449962999E-01
|
|
4.69038957991763E-01 7.83209338348874E-01 7.07589658353690E-01
|
|
7.49970485777299E-01 5.15143948672133E-01 7.46858646661297E-01
|
|
7.43723110428843E-01 7.61288977269472E-01 5.01021861193040E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59642E-01 5.52911E-02 (free atoms)
|
|
-1.16603265042554E-01 5.88028183343043E-02 -5.95207345434224E-02
|
|
-6.74446257861050E-02 5.33284114929368E-02 -5.28861363941147E-02
|
|
7.69740802863097E-02 -1.35984058607232E-02 7.40653195312251E-02
|
|
1.47487595328376E-02 -5.10260967251021E-02 -5.56410137545193E-02
|
|
-3.27472552844210E-04 9.72019170480659E-02 2.11906464682588E-03
|
|
7.50722938534038E-02 8.22075951689883E-02 3.12160214116214E-02
|
|
2.81943753881833E-02 1.02236179063572E-01 -1.02036186471075E-01
|
|
7.97411844653772E-03 -6.76707351137199E-02 -2.19788377292717E-02
|
|
2.13211322299720E-02 -8.03191345596148E-03 -3.76921959659684E-02
|
|
-1.37222961682936E-03 -4.87249775066166E-02 1.63998185307381E-02
|
|
-2.21911698799551E-02 3.44664078990541E-02 -1.97643626846308E-02
|
|
-6.78367290813631E-02 -1.33170502755745E-02 3.87269823274226E-03
|
|
-9.13191680031175E-03 -5.59701475621480E-02 5.67842309273565E-02
|
|
-7.28539577425882E-02 -7.30007125469808E-02 -2.88959074917323E-02
|
|
-4.43872675119272E-02 -1.60121718103057E-02 1.59642458325900E-01
|
|
-4.10113709193423E-02 4.77447984074285E-02 -5.13078718506583E-02
|
|
5.68510394543024E-02 5.24402978072062E-03 -2.27954203090348E-03
|
|
6.06812199606083E-03 -7.81827653353062E-02 -2.64851259505345E-02
|
|
2.18027345980413E-02 2.02581094749008E-02 -9.65690148954729E-03
|
|
3.33537091273857E-02 -4.81221816144983E-02 7.37426737846076E-03
|
|
-7.09393554412142E-02 -3.59812609060502E-03 -5.61967382998258E-02
|
|
-5.20786287576361E-02 -1.81804571629232E-02 -5.80647280324724E-02
|
|
2.94926523456023E-02 -1.14287886243681E-01 1.01216759690819E-01
|
|
9.85174814021197E-03 2.14619161188167E-02 -8.47647583768532E-02
|
|
-8.48206464322886E-02 8.71725752273155E-02 7.17179737107921E-02
|
|
4.12676795810544E-02 5.93662142989465E-02 -9.00970239426532E-03
|
|
5.56732491838525E-02 9.90166064150466E-03 3.35265592057882E-02
|
|
1.48218083546720E-02 -4.36742550838651E-02 6.96529076042580E-02
|
|
6.86159592437769E-02 4.65418003899115E-02 2.32638868013972E-02
|
|
9.81470372307594E-02 -5.78947975024929E-02 6.75732890868733E-02
|
|
5.29902805012352E-02 1.29945713847386E-02 -4.08425089557440E-02
|
|
-6.22221439292397E-02 -2.76363248407009E-02 -1.40200266925871E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.49368782519512E+00 -7.53264102862438E-01 7.62460609501241E-01
|
|
8.63965656320005E-01 -6.83136951224521E-01 6.77471407208609E-01
|
|
-9.86037968467627E-01 1.74195579075864E-01 -9.48776743194994E-01
|
|
-1.88931609615650E-01 6.53644299048558E-01 7.12761386195392E-01
|
|
4.19492340193433E-03 -1.24515655738572E+00 -2.71452181258395E-02
|
|
-9.61676084262103E-01 -1.05307929411474E+00 -3.99877234282871E-01
|
|
-3.61169948722628E-01 -1.30964545380436E+00 1.30708354869447E+00
|
|
-1.02148457300148E-01 8.66862116806753E-01 2.81548911311970E-01
|
|
-2.73123703865941E-01 1.02888811370867E-01 4.82837030324055E-01
|
|
1.75782613915841E-02 6.24166961859758E-01 -2.10081675378755E-01
|
|
2.84268886162225E-01 -4.41514685186883E-01 2.53181485990121E-01
|
|
8.68988499532261E-01 1.70591414030110E-01 -4.96092643614283E-02
|
|
1.16979854211994E-01 7.16977590271116E-01 -7.27405998179437E-01
|
|
9.33259198682555E-01 9.35139127726824E-01 3.70156574969090E-01
|
|
5.68600896827788E-01 2.05115920890016E-01 -2.04501989115477E+00
|
|
5.25355661476775E-01 -6.11610867599159E-01 6.57253838406933E-01
|
|
-7.28261815409614E-01 -6.71760214910312E-02 2.92009334158736E-02
|
|
-7.77326427695392E-02 1.00152122394527E+00 3.39274463426347E-01
|
|
-2.79293030200909E-01 -2.59506382373479E-01 1.23704908081101E-01
|
|
-4.27261013921811E-01 6.16445146481723E-01 -9.44643651180823E-02
|
|
9.08733143201954E-01 4.60919952206503E-02 7.19880217620768E-01
|
|
6.67127234385318E-01 2.32891656257046E-01 7.43809166095971E-01
|
|
-3.77800876547166E-01 1.46402782278156E+00 -1.29658669163939E+00
|
|
-1.26200893676115E-01 -2.74927145482042E-01 1.08583655480749E+00
|
|
1.08655248079762E+00 -1.11668068866191E+00 -9.18707243235247E-01
|
|
-5.28638975433307E-01 -7.60481205169505E-01 1.15414287670539E-01
|
|
-7.13174322045151E-01 -1.26840272817675E-01 -4.29475223426147E-01
|
|
-1.89867365023348E-01 5.59467207624312E-01 -8.92253746410545E-01
|
|
-8.78970437912782E-01 -5.96200462994766E-01 -2.98010389925898E-01
|
|
-1.25726354692603E+00 7.41632356006934E-01 -8.65613833202846E-01
|
|
-6.78805493220823E-01 -1.66460459438502E-01 5.23192539723080E-01
|
|
7.97065663733560E-01 3.54021321209378E-01 1.79596541932041E-02
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.26829E-03 4.30246E-04 (free atoms)
|
|
1.65465175399635E-04 7.64132375273236E-04 2.56510745624613E-04
|
|
-4.29695764342896E-04 -5.69036952599100E-04 6.20968321266562E-04
|
|
-8.20098917120332E-04 -2.53207548625108E-04 -7.63069686276573E-05
|
|
-4.37801704709244E-04 2.44780659540792E-04 -1.48324801683536E-04
|
|
-9.57371582683274E-05 1.27932795776631E-04 -1.65676177103150E-04
|
|
-4.48940641990202E-04 -4.69407368191614E-04 1.08178094595530E-04
|
|
3.49987605616149E-05 -1.23056334703818E-03 3.50193322283905E-04
|
|
-3.31796453112024E-04 1.30180412613179E-04 2.80665203989882E-04
|
|
-2.75031763427960E-04 -2.10862419183788E-04 -2.81266913364731E-04
|
|
-3.05691602766556E-04 -2.32388737425825E-04 -2.32520775602318E-04
|
|
-8.77140820894865E-05 2.99901910203910E-04 3.31781642950523E-04
|
|
7.87306566129084E-05 7.00491047033934E-04 6.00446621793228E-04
|
|
3.40183802296480E-05 2.60289747590612E-04 2.23175037031691E-04
|
|
2.40798782372225E-04 -4.73904803476221E-05 4.43794105663165E-04
|
|
5.67751484011163E-05 -7.14982146216312E-04 -8.10091999845887E-04
|
|
4.07658424590233E-04 -4.60130422966580E-04 -3.60131514705613E-05
|
|
9.37385870060713E-05 -3.37027700805637E-04 -4.46374147546279E-04
|
|
3.26139939028643E-05 3.65831679566265E-04 -2.90109535692571E-04
|
|
5.40894152717305E-04 -3.22457403881561E-04 4.06346939553243E-04
|
|
4.59391657073727E-04 -1.49579219980411E-04 -2.37896512332428E-04
|
|
1.98771026831342E-04 2.42284743930047E-05 3.64698503326054E-04
|
|
5.44377565199651E-04 1.26829161715762E-03 -1.14314589174528E-05
|
|
-1.95888790075840E-04 3.24635021777632E-04 -1.05755515760365E-04
|
|
9.68823206935820E-05 4.82228504559416E-05 -8.57658295181092E-04
|
|
8.30764040485183E-04 -2.63568240485961E-04 -5.90707094547207E-05
|
|
8.72828267570788E-04 -1.78690174624171E-04 -6.08951902904125E-04
|
|
-6.06261738210118E-06 -3.56875278890605E-05 1.41042398057410E-04
|
|
-2.50742886580555E-04 3.83035554189043E-04 -6.45413056390924E-05
|
|
-4.68042013892706E-05 2.39194541809898E-04 6.27590218751379E-04
|
|
-1.12093795756810E-03 -5.98969651189810E-05 -2.79113127070095E-05
|
|
2.71284633986352E-04 3.44188360327800E-04 5.46708655135779E-04
|
|
-1.07047032811347E-04 9.53960767041523E-06 -8.42198326189990E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.14992520644859E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 2.04780E-02
|
|
Relative = 2.86367E-04
|
|
|
|
--- Iteration: (15/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 15, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.483823947320 -7.148E+01 5.891E-08 9.195E-01
|
|
ETOT 2 -71.483946138331 -1.222E-04 8.151E-11 8.749E-01
|
|
ETOT 3 -71.486037841812 -2.092E-03 2.889E-09 5.449E-04
|
|
|
|
At SCF step 3 vres2 = 5.45E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.41010848E-03 sigma(3 2)= -7.55344111E-05
|
|
sigma(2 2)= -3.98275625E-03 sigma(3 1)= -2.09369154E-04
|
|
sigma(3 3)= -4.17629210E-03 sigma(2 1)= 1.41063266E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 15, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.092E-03, res2: 5.449E-04, residm: 2.889E-09, diffor: null, }
|
|
etotal : -7.14860378E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.11201353E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.41010848E-03, 1.41063266E-04, -2.09369154E-04, ]
|
|
- [ 1.41063266E-04, -3.98275625E-03, -7.55344111E-05, ]
|
|
- [ -2.09369154E-04, -7.55344111E-05, -4.17629210E-03, ]
|
|
pressure_GPa: 1.2327E+02
|
|
xred :
|
|
- [ 3.6618E-02, 1.0176E-02, 3.8206E-02, Al]
|
|
- [ 1.6635E-02, 2.0104E-01, 3.2341E-01, Al]
|
|
- [ 2.4613E-01, -1.3314E-02, 2.4395E-01, Al]
|
|
- [ 2.2849E-01, 2.9234E-01, 1.4049E-02, Al]
|
|
- [ 2.1245E-02, -8.7477E-02, 5.0026E-01, Al]
|
|
- [ -2.8140E-02, 1.4645E-01, 7.3846E-01, Al]
|
|
- [ 2.5702E-01, -1.9433E-02, 8.1180E-01, Al]
|
|
- [ 2.4066E-01, 2.5227E-01, 5.4527E-01, Al]
|
|
- [ -2.6428E-02, 5.0196E-01, 1.3553E-02, Al]
|
|
- [ -2.0490E-02, 7.5649E-01, 2.1460E-01, Al]
|
|
- [ 2.4248E-01, 4.8603E-01, 2.7209E-01, Al]
|
|
- [ 3.0770E-01, 7.2549E-01, 3.4312E-03, Al]
|
|
- [ -5.7127E-03, 5.5133E-01, 4.7343E-01, Al]
|
|
- [ 4.2244E-02, 7.6525E-01, 7.9859E-01, Al]
|
|
- [ 2.5337E-01, 5.1670E-01, 6.8942E-01, Al]
|
|
- [ 2.8608E-01, 7.3525E-01, 4.7097E-01, Al]
|
|
- [ 4.8666E-01, 1.2758E-02, 1.7954E-02, Al]
|
|
- [ 4.9184E-01, 2.7563E-01, 2.4827E-01, Al]
|
|
- [ 7.4079E-01, -6.2447E-03, 2.5585E-01, Al]
|
|
- [ 7.6021E-01, 2.4008E-01, -1.4707E-03, Al]
|
|
- [ 4.9247E-01, 2.2159E-02, 4.8364E-01, Al]
|
|
- [ 4.9505E-01, 2.7651E-01, 7.7697E-01, Al]
|
|
- [ 6.9161E-01, 4.0964E-02, 6.9986E-01, Al]
|
|
- [ 7.5227E-01, 2.7597E-01, 5.1170E-01, Al]
|
|
- [ 5.5694E-01, 4.8706E-01, -1.7579E-02, Al]
|
|
- [ 5.1321E-01, 7.1317E-01, 2.4110E-01, Al]
|
|
- [ 7.4107E-01, 4.8525E-01, 2.5137E-01, Al]
|
|
- [ 7.3285E-01, 8.1661E-01, -7.3854E-02, Al]
|
|
- [ 4.9027E-01, 4.7919E-01, 5.0114E-01, Al]
|
|
- [ 4.6208E-01, 7.8137E-01, 7.0898E-01, Al]
|
|
- [ 7.5337E-01, 5.1826E-01, 7.5050E-01, Al]
|
|
- [ 7.4141E-01, 7.6072E-01, 4.9408E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.16839463E-01, 3.28714413E-02, -5.93355988E-02, ]
|
|
- [ -4.64856532E-02, 6.58779970E-02, -6.14448222E-02, ]
|
|
- [ 9.99519281E-02, -7.96565671E-03, 6.87448518E-02, ]
|
|
- [ 2.60072052E-02, -4.51912520E-02, -4.67651308E-02, ]
|
|
- [ 2.81526972E-03, 7.07277585E-02, 1.25624503E-02, ]
|
|
- [ 8.32789969E-02, 8.42774522E-02, 2.23886792E-02, ]
|
|
- [ 6.85456954E-03, 1.41158053E-01, -1.01112077E-01, ]
|
|
- [ 1.38040263E-02, -8.43873447E-02, -3.23802777E-02, ]
|
|
- [ 2.35718986E-02, -3.22959031E-03, -2.71190107E-02, ]
|
|
- [ 5.41625028E-03, -3.80284372E-02, 9.35803789E-03, ]
|
|
- [ -1.81204964E-02, 1.38159327E-02, -3.31747616E-02, ]
|
|
- [ -6.73017293E-02, -3.63648981E-02, 6.23743788E-03, ]
|
|
- [ -1.28931717E-02, -5.07791988E-02, 5.36993634E-02, ]
|
|
- [ -7.86475551E-02, -7.29375379E-02, -3.53255341E-02, ]
|
|
- [ -5.84177194E-02, 1.33313357E-02, 1.77546674E-01, ]
|
|
- [ -4.96260220E-02, 6.22981499E-02, -5.77116620E-02, ]
|
|
- [ 4.86616608E-02, 2.44541168E-02, 1.61372197E-02, ]
|
|
- [ 5.44928798E-04, -7.45115815E-02, -1.47884181E-02, ]
|
|
- [ 3.40486125E-03, 3.14532867E-02, -1.94333635E-02, ]
|
|
- [ 1.88699103E-02, -4.38235187E-02, 1.36411247E-02, ]
|
|
- [ -7.46500810E-02, -3.15100270E-03, -6.53285920E-02, ]
|
|
- [ -5.30074766E-02, -5.13587897E-02, -6.10643008E-02, ]
|
|
- [ 1.94723352E-02, -9.66951939E-02, 8.78635629E-02, ]
|
|
- [ -1.67043083E-03, 6.99822938E-03, -4.04535742E-02, ]
|
|
- [ -8.94960368E-02, 9.58792806E-02, 8.18084186E-02, ]
|
|
- [ 2.20669451E-02, 6.14178078E-02, 4.49591757E-03, ]
|
|
- [ 6.23775085E-02, 6.94782606E-03, 2.50163956E-02, ]
|
|
- [ 2.38300445E-02, -5.02405359E-02, 6.60101419E-02, ]
|
|
- [ 7.88173063E-02, 3.38423538E-02, -8.50752316E-03, ]
|
|
- [ 1.32529202E-01, -6.48828012E-02, 6.42484892E-02, ]
|
|
- [ 5.25270246E-02, 7.18024251E-03, -6.42117750E-02, ]
|
|
- [ -5.76460368E-02, -2.89839250E-02, 1.83976574E-02, ]
|
|
force_length_stats: {min: 3.60763828E-02, max: 1.87385100E-01, mean: 9.09745845E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46249279
|
|
2 2.00000 1.30383823
|
|
3 2.00000 1.37390668
|
|
4 2.00000 1.19207056
|
|
5 2.00000 1.37017266
|
|
6 2.00000 1.29997802
|
|
7 2.00000 1.47940210
|
|
8 2.00000 1.30985470
|
|
9 2.00000 1.26521926
|
|
10 2.00000 1.31630096
|
|
11 2.00000 1.34694461
|
|
12 2.00000 1.30659341
|
|
13 2.00000 1.22314433
|
|
14 2.00000 1.31669542
|
|
15 2.00000 1.44752756
|
|
16 2.00000 1.57161564
|
|
17 2.00000 1.34812172
|
|
18 2.00000 1.31103858
|
|
19 2.00000 1.29450123
|
|
20 2.00000 1.27340667
|
|
21 2.00000 1.36060929
|
|
22 2.00000 1.41650434
|
|
23 2.00000 1.59303970
|
|
24 2.00000 1.36723394
|
|
25 2.00000 1.40829012
|
|
26 2.00000 1.33888605
|
|
27 2.00000 1.39678718
|
|
28 2.00000 1.30238146
|
|
29 2.00000 1.42553954
|
|
30 2.00000 1.41927841
|
|
31 2.00000 1.21715172
|
|
32 2.00000 1.32807589
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.69081057371359E-01 1.30349040034982E-01 4.89415964142629E-01
|
|
2.13089797556023E-01 2.57533895704833E+00 4.14287425810179E+00
|
|
3.15294557117606E+00 -1.70548318702931E-01 3.12504506324481E+00
|
|
2.92701581609839E+00 3.74487960748036E+00 1.79967846179979E-01
|
|
2.72151412961663E-01 -1.12057791814895E+00 6.40834804843501E+00
|
|
-3.60473538882102E-01 1.87602483837190E+00 9.45969921209585E+00
|
|
3.29239284059964E+00 -2.48932008867845E-01 1.03991445265926E+01
|
|
3.08287438733373E+00 3.23156404586106E+00 6.98495779211671E+00
|
|
-3.38541773953969E-01 6.43007514022670E+00 1.73618299760040E-01
|
|
-2.62482552315152E-01 9.69062968350890E+00 2.74899454456140E+00
|
|
3.10610579078866E+00 6.22603552177312E+00 3.48552617074968E+00
|
|
3.94159502918994E+00 9.29355724430815E+00 4.39535574702887E-02
|
|
-7.31802929026250E-02 7.06253754397066E+00 6.06464446516512E+00
|
|
5.41148853615310E-01 9.80281783444048E+00 1.02299287289780E+01
|
|
3.24563080390810E+00 6.61897213355424E+00 8.83141104097235E+00
|
|
3.66469059199194E+00 9.41850662864368E+00 6.03309108305067E+00
|
|
6.23410326537783E+00 1.63431325784977E-01 2.29989522772119E-01
|
|
6.30048023242135E+00 3.53079589729666E+00 3.18029751605644E+00
|
|
9.48957649834688E+00 -7.99945846538741E-02 3.27742774718577E+00
|
|
9.73830966017630E+00 3.07536992087977E+00 -1.88401291516450E-02
|
|
6.30858128137414E+00 2.83858077360445E-01 6.19544042950881E+00
|
|
6.34157073415998E+00 3.54206279597962E+00 9.95301589862687E+00
|
|
8.85956115581540E+00 5.24743174171246E-01 8.96524797750689E+00
|
|
9.63660023547659E+00 3.53522299786548E+00 6.55487770704842E+00
|
|
7.13442797476759E+00 6.23920493112124E+00 -2.25181621097543E-01
|
|
6.57419608439358E+00 9.13575707139079E+00 3.08848142328967E+00
|
|
9.49304299248259E+00 6.21608661400341E+00 3.22003358981489E+00
|
|
9.38779358552796E+00 1.04607522293559E+01 -9.46070656156755E-01
|
|
6.28031706958714E+00 6.13847857124053E+00 6.41955158500425E+00
|
|
5.91918914778490E+00 1.00093000877047E+01 9.08203576491232E+00
|
|
9.65070566739937E+00 6.63890850662603E+00 9.61384823063987E+00
|
|
9.49750062037159E+00 9.74479241037047E+00 6.32922441242294E+00
|
|
Reduced coordinates (xred)
|
|
3.66183495215737E-02 1.01755690893819E-02 3.82057739377540E-02
|
|
1.66346446179565E-02 2.01041292509628E-01 3.23409387829960E-01
|
|
2.46131582449341E-01 -1.33136860814154E-02 2.43953556849712E-01
|
|
2.28494599227040E-01 2.92340328452799E-01 1.40490121920358E-02
|
|
2.12452313006762E-02 -8.74768085986694E-02 5.00261362094849E-01
|
|
-2.81400108416941E-02 1.46450026414668E-01 7.38462077446983E-01
|
|
2.57017395831354E-01 -1.94326314494805E-02 8.11798948211754E-01
|
|
2.40661544678668E-01 2.52268856039114E-01 5.45273832327612E-01
|
|
-2.64279292704113E-02 5.01957466059852E-01 1.35533411210024E-02
|
|
-2.04904412424006E-02 7.56489436651748E-01 2.14597544462248E-01
|
|
2.42475081248139E-01 4.86029314736387E-01 2.72094158528469E-01
|
|
3.07696723590159E-01 7.25492368798451E-01 3.43119105935119E-03
|
|
-5.71274729919009E-03 5.51330019045329E-01 4.73430481277527E-01
|
|
4.22442508677057E-02 7.65247293867329E-01 7.98589284073222E-01
|
|
2.53366963614996E-01 5.16703523306342E-01 6.89415381808926E-01
|
|
2.86080452146131E-01 7.35246419097867E-01 4.70967297662035E-01
|
|
4.86659115173913E-01 1.27581050573753E-02 1.79539049783075E-02
|
|
4.91840767558263E-01 2.75628095027061E-01 2.48266785016115E-01
|
|
7.40794418294058E-01 -6.24469825557175E-03 2.55849160592176E-01
|
|
7.60211526945847E-01 2.40075715915673E-01 -1.47073607741179E-03
|
|
4.92473167944898E-01 2.21591004965218E-02 4.83640939071726E-01
|
|
4.95048456999218E-01 2.76507634346575E-01 7.76972357425985E-01
|
|
6.91612892725636E-01 4.09635577026734E-02 6.99863230094215E-01
|
|
7.52271681145714E-01 2.75973692261162E-01 5.11700055195037E-01
|
|
5.56942074532989E-01 4.87057371672228E-01 -1.75785808819315E-02
|
|
5.13208125245400E-01 7.13173854128867E-01 2.41099252403565E-01
|
|
7.41065026735565E-01 4.85252663075988E-01 2.51368742374308E-01
|
|
7.32848835716469E-01 8.16608292689766E-01 -7.38540715188724E-02
|
|
4.90266750162931E-01 4.79194267856404E-01 5.01135955113525E-01
|
|
4.62075655564785E-01 7.81366127065157E-01 7.08980153388940E-01
|
|
7.53372807759514E-01 5.18259836582828E-01 7.50495568355961E-01
|
|
7.41413007054769E-01 7.60717596437976E-01 4.94084653584929E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77547E-01 5.73713E-02 (free atoms)
|
|
-1.16839462557678E-01 3.28714413000873E-02 -5.93355987507154E-02
|
|
-4.64856532424658E-02 6.58779970306466E-02 -6.14448221512547E-02
|
|
9.99519281373247E-02 -7.96565670600270E-03 6.87448518216942E-02
|
|
2.60072051903819E-02 -4.51912520116016E-02 -4.67651307693448E-02
|
|
2.81526972003271E-03 7.07277584651723E-02 1.25624502524281E-02
|
|
8.32789969308084E-02 8.42774522417597E-02 2.23886791823296E-02
|
|
6.85456954430022E-03 1.41158053168124E-01 -1.01112077253892E-01
|
|
1.38040263360366E-02 -8.43873446512046E-02 -3.23802776955647E-02
|
|
2.35718985821814E-02 -3.22959031112939E-03 -2.71190107298562E-02
|
|
5.41625028046805E-03 -3.80284371727330E-02 9.35803789074806E-03
|
|
-1.81204964272078E-02 1.38159327356301E-02 -3.31747616299729E-02
|
|
-6.73017293049379E-02 -3.63648981058012E-02 6.23743787975530E-03
|
|
-1.28931717179812E-02 -5.07791987818576E-02 5.36993633856265E-02
|
|
-7.86475550714697E-02 -7.29375378645831E-02 -3.53255341194226E-02
|
|
-5.84177194069421E-02 1.33313357382504E-02 1.77546673882044E-01
|
|
-4.96260220433659E-02 6.22981498927076E-02 -5.77116620468912E-02
|
|
4.86616608450285E-02 2.44541167555932E-02 1.61372197392947E-02
|
|
5.44928797666301E-04 -7.45115815021382E-02 -1.47884181106737E-02
|
|
3.40486124952982E-03 3.14532867079088E-02 -1.94333634596416E-02
|
|
1.88699102985005E-02 -4.38235186895824E-02 1.36411247344866E-02
|
|
-7.46500810138864E-02 -3.15100270108759E-03 -6.53285920026802E-02
|
|
-5.30074766043910E-02 -5.13587897194630E-02 -6.10643007722634E-02
|
|
1.94723351642915E-02 -9.66951938676688E-02 8.78635629111560E-02
|
|
-1.67043082636340E-03 6.99822938281849E-03 -4.04535741979183E-02
|
|
-8.94960368489267E-02 9.58792806206724E-02 8.18084185766723E-02
|
|
2.20669450714001E-02 6.14178078005502E-02 4.49591757129087E-03
|
|
6.23775084724277E-02 6.94782606459999E-03 2.50163955803411E-02
|
|
2.38300445363277E-02 -5.02405358727926E-02 6.60101418571974E-02
|
|
7.88173063163348E-02 3.38423537661158E-02 -8.50752315718855E-03
|
|
1.32529201795146E-01 -6.48828012367529E-02 6.42484892075127E-02
|
|
5.25270246387196E-02 7.18024251187433E-03 -6.42117749933007E-02
|
|
-5.76460368412902E-02 -2.89839249881128E-02 1.83976573680040E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.49671351536386E+00 -4.21083163054119E-01 7.60089019996665E-01
|
|
5.95481218035987E-01 -8.43897141962583E-01 7.87108171757573E-01
|
|
-1.28038419943913E+00 1.02040062403895E-01 -8.80621551835903E-01
|
|
-3.33152298488792E-01 5.78899938268617E-01 5.99061325155307E-01
|
|
-3.60636051136190E-02 -9.06022585938858E-01 -1.60924987733604E-01
|
|
-1.06680395068366E+00 -1.07959416321694E+00 -2.86798980325642E-01
|
|
-8.78070358624858E-02 -1.80823466108367E+00 1.29524570962236E+00
|
|
-1.76829577364629E-01 1.08100188498193E+00 4.14791357280184E-01
|
|
-3.01956020837744E-01 4.13710518855675E-02 3.47394527449458E-01
|
|
-6.93821660927957E-02 4.87144280182709E-01 -1.19876465380483E-01
|
|
2.32123559232532E-01 -1.76982098343421E-01 4.24968696479953E-01
|
|
8.62135152396254E-01 4.65834344735313E-01 -7.99015792396654E-02
|
|
1.65161529707339E-01 6.50481536395596E-01 -6.87888844969876E-01
|
|
1.00747518046553E+00 9.34329860045310E-01 4.52520092069804E-01
|
|
7.48330985602928E-01 -1.70774410806988E-01 -2.27437289242898E+00
|
|
6.35709342375517E-01 -7.98039300125585E-01 7.39286390820676E-01
|
|
-6.23355875424816E-01 -3.13257235639149E-01 -2.06717784860365E-01
|
|
-6.98053789810532E-03 9.54493359042391E-01 1.89439635997730E-01
|
|
-4.36162726064770E-02 -4.02916602728311E-01 2.48941385918009E-01
|
|
-2.41723550923791E-01 5.61379274413551E-01 -1.74742807848773E-01
|
|
9.56267537787885E-01 4.03643446009321E-02 8.36859263554333E-01
|
|
6.79025775302249E-01 6.57906096306321E-01 7.82233692892694E-01
|
|
-2.49440613454574E-01 1.23866543344484E+00 -1.12553224089191E+00
|
|
2.13982188857152E-02 -8.96473183939048E-02 5.18210285475333E-01
|
|
1.14644423203475E+00 -1.22821358475081E+00 -1.04796584196717E+00
|
|
-2.82677566364635E-01 -7.86762117925048E-01 -5.75927040882361E-02
|
|
-7.99055883531798E-01 -8.90016518875259E-02 -3.20460027384169E-01
|
|
-3.05262870510358E-01 6.43581264530473E-01 -8.45589917190699E-01
|
|
-1.00964969391225E+00 -4.33520551743943E-01 1.08981371643585E-01
|
|
-1.69769907499582E+00 8.31148683842805E-01 -8.23023146748238E-01
|
|
-6.72871185621999E-01 -9.19789065771102E-02 8.22552837664182E-01
|
|
7.38445731936927E-01 3.71284079097725E-01 -2.35673990884131E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.29703E-03 4.30246E-04 (free atoms)
|
|
-5.61074708605219E-05 9.22564111306219E-04 1.45926281894340E-04
|
|
-5.92001183332317E-04 -4.86014146462744E-04 5.32925992152440E-04
|
|
-7.21124300387486E-04 -2.89681225008020E-04 6.88545514959322E-05
|
|
-4.28040833848561E-04 1.42683948176742E-04 -2.72914118679145E-04
|
|
-1.07987122719149E-04 3.54436961610387E-04 -1.74913249888701E-04
|
|
-3.21043178940916E-04 -3.11766276668378E-04 1.78865588745772E-04
|
|
1.06113043577672E-04 -1.09772066240902E-03 1.53960081179383E-04
|
|
-3.30354329144524E-04 1.46183419150516E-05 2.49322004812467E-04
|
|
-2.39428462317681E-04 -2.37843493193348E-04 -3.74029362000432E-04
|
|
-3.20719189379676E-04 -3.45818696367760E-04 -1.95479991732422E-04
|
|
-1.36166676640934E-04 3.95067020807809E-04 3.10617675268077E-04
|
|
-6.13358853171709E-05 7.17782204095496E-04 6.25037852454919E-04
|
|
2.04232680651004E-05 1.49169243194357E-04 3.47987084022893E-04
|
|
1.06860411982708E-04 -1.90755631305288E-04 4.02057456409002E-04
|
|
-1.53674720305670E-05 -7.92872720432558E-04 -5.31534654380815E-04
|
|
3.45326405808477E-04 -3.93536767144119E-04 -1.22772806310751E-04
|
|
2.16333197630704E-04 -3.53767806129073E-04 -4.84822782757363E-04
|
|
5.12912953379065E-05 2.16879827525050E-04 -3.62411280988491E-04
|
|
6.17336965663408E-04 -3.00813062842307E-04 4.07113860929110E-04
|
|
5.46728405148603E-04 -2.48438916467267E-04 -2.36344346576419E-04
|
|
7.25859379496554E-05 1.44852404251669E-05 2.79023674094383E-04
|
|
4.60855297770630E-04 1.29703099642685E-03 -1.24237476275650E-04
|
|
-1.29372279358916E-04 9.25435076096631E-05 1.02153904517832E-04
|
|
1.25357669286320E-04 9.70898684937105E-05 -1.08606656715798E-03
|
|
6.91385375661351E-04 -1.11260802331059E-04 6.96019384852737E-05
|
|
9.95980226320180E-04 -6.34965059456005E-05 -6.59250325513417E-04
|
|
9.83099128090831E-05 -1.29474902464569E-05 2.16450080234044E-04
|
|
-2.32765124931983E-04 3.04952380731260E-04 8.37725906761325E-05
|
|
7.77479392052017E-05 3.54202111468095E-04 7.20970125262579E-04
|
|
-9.89830011085675E-04 -1.76948463914596E-04 1.09250846786167E-04
|
|
3.81262409887391E-04 3.85202829268633E-04 5.06419459947081E-04
|
|
-2.32254241808314E-04 -4.50259261868955E-05 -8.85534087106239E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.14860378418118E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.32142E-02
|
|
Relative = 1.84833E-04
|
|
|
|
--- Iteration: (16/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 16, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.485189676335 -7.149E+01 7.391E-07 1.053E+00
|
|
ETOT 2 -71.485235741231 -4.606E-05 4.472E-10 1.050E+00
|
|
ETOT 3 -71.487750352317 -2.515E-03 1.222E-08 1.060E-03
|
|
ETOT 4 -71.487753849577 -3.497E-06 6.903E-11 9.040E-06
|
|
|
|
At SCF step 4 vres2 = 9.04E-06 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.38768829E-03 sigma(3 2)= -8.59529564E-05
|
|
sigma(2 2)= -4.00073108E-03 sigma(3 1)= -2.34742180E-04
|
|
sigma(3 3)= -4.17086513E-03 sigma(2 1)= 1.61283024E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 16, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.497E-06, res2: 9.040E-06, residm: 6.903E-11, diffor: null, }
|
|
etotal : -7.14877538E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.11285562E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.38768829E-03, 1.61283024E-04, -2.34742180E-04, ]
|
|
- [ 1.61283024E-04, -4.00073108E-03, -8.59529564E-05, ]
|
|
- [ -2.34742180E-04, -8.59529564E-05, -4.17086513E-03, ]
|
|
pressure_GPa: 1.2317E+02
|
|
xred :
|
|
- [ 3.3395E-02, 1.8432E-02, 3.7940E-02, Al]
|
|
- [ 1.0697E-02, 1.9868E-01, 3.2621E-01, Al]
|
|
- [ 2.4265E-01, -1.5830E-02, 2.4618E-01, Al]
|
|
- [ 2.2565E-01, 2.9234E-01, 1.0715E-02, Al]
|
|
- [ 2.0437E-02, -8.2789E-02, 4.9910E-01, Al]
|
|
- [ -2.8751E-02, 1.4599E-01, 7.4047E-01, Al]
|
|
- [ 2.5819E-01, -2.5027E-02, 8.1060E-01, Al]
|
|
- [ 2.3834E-01, 2.5051E-01, 5.4655E-01, Al]
|
|
- [ -2.7770E-02, 4.9997E-01, 9.8770E-03, Al]
|
|
- [ -2.2942E-02, 7.5277E-01, 2.1334E-01, Al]
|
|
- [ 2.4094E-01, 4.8963E-01, 2.7386E-01, Al]
|
|
- [ 3.0561E-01, 7.3046E-01, 8.4838E-03, Al]
|
|
- [ -5.8289E-03, 5.5125E-01, 4.7747E-01, Al]
|
|
- [ 4.1259E-02, 7.6201E-01, 8.0097E-01, Al]
|
|
- [ 2.5197E-01, 5.1054E-01, 6.8931E-01, Al]
|
|
- [ 2.8769E-01, 7.3351E-01, 4.6868E-01, Al]
|
|
- [ 4.8959E-01, 1.0401E-02, 1.4373E-02, Al]
|
|
- [ 4.9230E-01, 2.7553E-01, 2.4497E-01, Al]
|
|
- [ 7.4588E-01, -7.9542E-03, 2.5867E-01, Al]
|
|
- [ 7.6508E-01, 2.3704E-01, -3.0574E-03, Al]
|
|
- [ 4.9130E-01, 2.2195E-02, 4.8436E-01, Al]
|
|
- [ 4.9742E-01, 2.8577E-01, 7.7456E-01, Al]
|
|
- [ 6.9114E-01, 3.9249E-02, 7.0287E-01, Al]
|
|
- [ 7.5331E-01, 2.7702E-01, 5.0183E-01, Al]
|
|
- [ 5.6029E-01, 4.8840E-01, -1.5162E-02, Al]
|
|
- [ 5.2173E-01, 7.1412E-01, 2.3591E-01, Al]
|
|
- [ 7.4327E-01, 4.8534E-01, 2.5374E-01, Al]
|
|
- [ 7.3151E-01, 8.1787E-01, -7.1593E-02, Al]
|
|
- [ 4.9267E-01, 4.8289E-01, 5.0687E-01, Al]
|
|
- [ 4.5716E-01, 7.7848E-01, 7.1140E-01, Al]
|
|
- [ 7.5763E-01, 5.2151E-01, 7.5314E-01, Al]
|
|
- [ 7.3817E-01, 7.5968E-01, 4.8739E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.00890771E-01, 5.95110449E-04, -4.96337268E-02, ]
|
|
- [ -1.73587796E-02, 7.64039307E-02, -7.25749377E-02, ]
|
|
- [ 1.04013207E-01, 1.90897668E-03, 5.24540693E-02, ]
|
|
- [ 3.77306801E-02, -3.75338859E-02, -3.67365648E-02, ]
|
|
- [ 8.68983075E-04, 4.25242967E-02, 2.30180294E-02, ]
|
|
- [ 8.30340059E-02, 8.64881886E-02, 8.11882840E-03, ]
|
|
- [ -1.78771067E-02, 1.65661041E-01, -9.50355710E-02, ]
|
|
- [ 1.86246449E-02, -9.29915281E-02, -4.33503098E-02, ]
|
|
- [ 2.64914787E-02, 1.20146011E-04, -1.46992368E-02, ]
|
|
- [ 1.31168440E-02, -2.52934492E-02, 5.49663928E-03, ]
|
|
- [ -1.21528841E-02, -8.83878041E-03, -4.63055093E-02, ]
|
|
- [ -6.67599452E-02, -5.19451440E-02, 9.74844640E-03, ]
|
|
- [ -1.52925237E-02, -4.30333092E-02, 4.91406813E-02, ]
|
|
- [ -7.68910155E-02, -6.28054026E-02, -4.01809724E-02, ]
|
|
- [ -6.50278118E-02, 3.97482030E-02, 1.78958298E-01, ]
|
|
- [ -5.22463552E-02, 6.97916988E-02, -4.88676119E-02, ]
|
|
- [ 3.56103962E-02, 4.09930229E-02, 2.93848863E-02, ]
|
|
- [ -4.02528933E-03, -6.63419137E-02, -3.85466906E-03, ]
|
|
- [ -1.42828071E-02, 4.05449870E-02, -2.78154851E-02, ]
|
|
- [ -2.63865701E-03, -3.16557633E-02, 1.81810609E-02, ]
|
|
- [ -6.73207247E-02, -4.42134735E-03, -6.31497979E-02, ]
|
|
- [ -4.52354235E-02, -7.90029030E-02, -5.57838407E-02, ]
|
|
- [ 1.02737858E-02, -7.30658507E-02, 6.54275251E-02, ]
|
|
- [ -1.89267776E-02, -1.28321355E-02, 1.02654875E-02, ]
|
|
- [ -8.46170886E-02, 9.08564623E-02, 7.91010584E-02, ]
|
|
- [ 1.28385960E-03, 6.32841067E-02, 1.30437895E-02, ]
|
|
- [ 6.39902758E-02, 5.18744426E-03, 1.13699569E-02, ]
|
|
- [ 3.46974547E-02, -5.90311425E-02, 6.43195551E-02, ]
|
|
- [ 7.89756959E-02, 2.46134118E-02, -3.67862150E-02, ]
|
|
- [ 1.53691422E-01, -7.27085346E-02, 5.60244930E-02, ]
|
|
- [ 4.38490804E-02, 1.12712106E-03, -7.84465752E-02, ]
|
|
- [ -4.47078540E-02, -2.83470579E-02, 3.91682187E-02, ]
|
|
force_length_stats: {min: 2.50652518E-02, max: 1.94511204E-01, mean: 8.94397227E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.46775364
|
|
2 2.00000 1.32847850
|
|
3 2.00000 1.36346759
|
|
4 2.00000 1.14150634
|
|
5 2.00000 1.39584604
|
|
6 2.00000 1.27766713
|
|
7 2.00000 1.43700969
|
|
8 2.00000 1.28224843
|
|
9 2.00000 1.23307290
|
|
10 2.00000 1.35517161
|
|
11 2.00000 1.31694229
|
|
12 2.00000 1.29126766
|
|
13 2.00000 1.22823461
|
|
14 2.00000 1.32888223
|
|
15 2.00000 1.45610504
|
|
16 2.00000 1.57540434
|
|
17 2.00000 1.33965202
|
|
18 2.00000 1.24910257
|
|
19 2.00000 1.29581187
|
|
20 2.00000 1.28792464
|
|
21 2.00000 1.33961091
|
|
22 2.00000 1.42331003
|
|
23 2.00000 1.50955349
|
|
24 2.00000 1.24475356
|
|
25 2.00000 1.42963342
|
|
26 2.00000 1.37981204
|
|
27 2.00000 1.37333303
|
|
28 2.00000 1.29624674
|
|
29 2.00000 1.44444867
|
|
30 2.00000 1.38575795
|
|
31 2.00000 1.27255156
|
|
32 2.00000 1.34316202
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.27795127881356E-01 2.36113205224076E-01 4.86016087101435E-01
|
|
1.37032411760240E-01 2.54511907674138E+00 4.17877152078393E+00
|
|
3.10833378713054E+00 -2.02782232593013E-01 3.15351140785040E+00
|
|
2.89061213710493E+00 3.74489011648966E+00 1.37255579056678E-01
|
|
2.61793545753334E-01 -1.06052845780658E+00 6.39346468756844E+00
|
|
-3.68295177749612E-01 1.87007177028953E+00 9.48548000892712E+00
|
|
3.30737400432132E+00 -3.20599092810296E-01 1.03837330706812E+01
|
|
3.05315882616465E+00 3.20900181884459E+00 7.00129759818402E+00
|
|
-3.55736919721003E-01 6.40460135348015E+00 1.26524703786453E-01
|
|
-2.93883284937422E-01 9.64304115250571E+00 2.73284756114870E+00
|
|
3.08642205856827E+00 6.27222390323279E+00 3.50811582953621E+00
|
|
3.91481725524604E+00 9.35724019329740E+00 1.08677344846826E-01
|
|
-7.46687083427180E-02 7.06156331422077E+00 6.11645431525518E+00
|
|
5.28526906611204E-01 9.76131109387096E+00 1.02603735967024E+01
|
|
3.22769198565863E+00 6.54004097013714E+00 8.83012201752343E+00
|
|
3.68527195266930E+00 9.39631988192489E+00 6.00375073825998E+00
|
|
6.27161526045248E+00 1.33233849469267E-01 1.84112958073453E-01
|
|
6.30638664001328E+00 3.52956772691778E+00 3.13802337140664E+00
|
|
9.55478356434831E+00 -1.01893589730627E-01 3.31357413742145E+00
|
|
9.80071081631866E+00 3.03649293823495E+00 -3.91650507144760E-02
|
|
6.29350779424152E+00 2.84312391003609E-01 6.20459410640752E+00
|
|
6.37199011518712E+00 3.66065029878150E+00 9.92215651303609E+00
|
|
8.85347482477545E+00 5.02777203345593E-01 9.00372932760207E+00
|
|
9.64991740812229E+00 3.54863401887332E+00 6.42842301396638E+00
|
|
7.17735672494907E+00 6.25634244019293E+00 -1.94230913123278E-01
|
|
6.68338221142081E+00 9.14788006471506E+00 3.02195676642658E+00
|
|
9.52130803862100E+00 6.21720240466410E+00 3.25037573467195E+00
|
|
9.37065804549245E+00 1.04768629961351E+01 -9.17105232282391E-01
|
|
6.31116568725056E+00 6.18584065766999E+00 6.49294843796568E+00
|
|
5.85623934386158E+00 9.97236551274739E+00 9.11300175692294E+00
|
|
9.70524685351334E+00 6.68055892763988E+00 9.64774238178826E+00
|
|
9.45601076331319E+00 9.73154409229115E+00 6.24346662321893E+00
|
|
Reduced coordinates (xred)
|
|
3.33954042061949E-02 1.84319442017233E-02 3.79403658939449E-02
|
|
1.06972999032194E-02 1.98682207395892E-01 3.26211672192344E-01
|
|
2.42649007582400E-01 -1.58299947379401E-02 2.46175753930554E-01
|
|
2.25652781975404E-01 2.92341148828232E-01 1.07147212378359E-02
|
|
2.04366546255530E-02 -8.27891067764702E-02 4.99099507226264E-01
|
|
-2.87505993559416E-02 1.45985306033531E-01 7.40474629892828E-01
|
|
2.58186885583241E-01 -2.50272515855032E-02 8.10595868124996E-01
|
|
2.38341828740410E-01 2.50507558067493E-01 5.46549383152539E-01
|
|
-2.77702513443406E-02 4.99968880053095E-01 9.87702605670986E-03
|
|
-2.29417084260283E-02 7.52774484973123E-01 2.13337046147440E-01
|
|
2.40938490130232E-01 4.89634965123559E-01 2.73857597934130E-01
|
|
3.05606343110542E-01 7.30463715323763E-01 8.48378960552896E-03
|
|
-5.82893898069618E-03 5.51253966761965E-01 4.77474966062075E-01
|
|
4.12589310391260E-02 7.62007111153081E-01 8.00965932607523E-01
|
|
2.51966587483109E-01 5.10541839979480E-01 6.89314755466310E-01
|
|
2.87687115743115E-01 7.33514432624893E-01 4.68676872619826E-01
|
|
4.89587452025955E-01 1.04007688890919E-02 1.43725962586614E-02
|
|
4.92301845434292E-01 2.75532219119265E-01 2.44966695660160E-01
|
|
7.45884743508845E-01 -7.95422246140725E-03 2.58670892851011E-01
|
|
7.65082811578350E-01 2.37040822656905E-01 -3.05738100815582E-03
|
|
4.91296471057106E-01 2.21945660424363E-02 4.84355511819478E-01
|
|
4.97423115939666E-01 2.85765050646487E-01 7.74563349963785E-01
|
|
6.91137769303314E-01 3.92488058817793E-02 7.02867238688686E-01
|
|
7.53311273077462E-01 2.77020610372625E-01 5.01828494454831E-01
|
|
5.60293265023346E-01 4.88395194394452E-01 -1.51624444280467E-02
|
|
5.21731632429416E-01 7.14120223631152E-01 2.35906070759296E-01
|
|
7.43271509650351E-01 4.85339766172061E-01 2.53737371949411E-01
|
|
7.31511166705110E-01 8.17865963788848E-01 -7.15929143077588E-02
|
|
4.92674917037515E-01 4.82891542362997E-01 5.06865607959850E-01
|
|
4.57161541285057E-01 7.78482865944371E-01 7.11397482976030E-01
|
|
7.57630511593547E-01 5.21511235569077E-01 7.53141481794556E-01
|
|
7.38174142335143E-01 7.59683379569957E-01 4.87390056457372E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78958E-01 5.73283E-02 (free atoms)
|
|
-1.00890771106515E-01 5.95110448975209E-04 -4.96337268226207E-02
|
|
-1.73587795801176E-02 7.64039306703121E-02 -7.25749376829541E-02
|
|
1.04013206999394E-01 1.90897667817928E-03 5.24540693065940E-02
|
|
3.77306800675596E-02 -3.75338858609805E-02 -3.67365648163337E-02
|
|
8.68983075294125E-04 4.25242967393895E-02 2.30180294100409E-02
|
|
8.30340058698489E-02 8.64881885611145E-02 8.11882840381908E-03
|
|
-1.78771066857597E-02 1.65661040875405E-01 -9.50355710316512E-02
|
|
1.86246449270460E-02 -9.29915281247979E-02 -4.33503098299087E-02
|
|
2.64914787167328E-02 1.20146010824815E-04 -1.46992368389681E-02
|
|
1.31168439975763E-02 -2.52934492308024E-02 5.49663927899069E-03
|
|
-1.21528841496906E-02 -8.83878041462290E-03 -4.63055093386458E-02
|
|
-6.67599452321427E-02 -5.19451440242910E-02 9.74844640128240E-03
|
|
-1.52925236902153E-02 -4.30333091536458E-02 4.91406813202577E-02
|
|
-7.68910154513330E-02 -6.28054026066521E-02 -4.01809724001346E-02
|
|
-6.50278118074820E-02 3.97482030186406E-02 1.78958298075890E-01
|
|
-5.22463552321638E-02 6.97916988387045E-02 -4.88676119158149E-02
|
|
3.56103962467649E-02 4.09930229391898E-02 2.93848862815776E-02
|
|
-4.02528932936234E-03 -6.63419136554559E-02 -3.85466905723834E-03
|
|
-1.42828071467215E-02 4.05449870151128E-02 -2.78154851454830E-02
|
|
-2.63865700797583E-03 -3.16557632701571E-02 1.81810608929479E-02
|
|
-6.73207246878811E-02 -4.42134735300314E-03 -6.31497978963412E-02
|
|
-4.52354234759026E-02 -7.90029029561636E-02 -5.57838407370132E-02
|
|
1.02737858301256E-02 -7.30658507451285E-02 6.54275251095534E-02
|
|
-1.89267776320860E-02 -1.28321354841106E-02 1.02654875408469E-02
|
|
-8.46170885722507E-02 9.08564622826188E-02 7.91010584393110E-02
|
|
1.28385959628022E-03 6.32841067114017E-02 1.30437894614860E-02
|
|
6.39902758390787E-02 5.18744425869002E-03 1.13699568928848E-02
|
|
3.46974547458259E-02 -5.90311424997087E-02 6.43195551475746E-02
|
|
7.89756959479680E-02 2.46134118367531E-02 -3.67862149749655E-02
|
|
1.53691422465742E-01 -7.27085346282124E-02 5.60244930217489E-02
|
|
4.38490804470485E-02 1.12712105609268E-03 -7.84465751754706E-02
|
|
-4.47078539846855E-02 -2.83470579336711E-02 3.91682186787375E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.29241077787446E+00 -7.62336485137242E-03 6.35808040597771E-01
|
|
2.22365966421307E-01 -9.78734351886699E-01 9.29684951718642E-01
|
|
-1.33240918166223E+00 -2.44539912474766E-02 -6.71936627817470E-01
|
|
-4.83330011665438E-01 4.80809077879160E-01 4.70595395297235E-01
|
|
-1.11316731945177E-02 -5.44736241231579E-01 -2.94860956742624E-01
|
|
-1.06366561519276E+00 -1.10791369546788E+00 -1.04002191852922E-01
|
|
2.29005736644582E-01 -2.12211793361393E+00 1.21740566491545E+00
|
|
-2.38581701515459E-01 1.19122147527866E+00 5.55317468921131E-01
|
|
-3.39355842361348E-01 -1.53907039866589E-03 1.88297223907182E-01
|
|
-1.68026771608952E-01 3.24009084646578E-01 -7.04119491638708E-02
|
|
1.55678445957536E-01 1.13224777111319E-01 5.93173574628053E-01
|
|
8.55194898423747E-01 6.65417294951168E-01 -1.24877598400427E-01
|
|
1.95897228471659E-01 5.51256690258203E-01 -6.29492127712502E-01
|
|
9.84973907931576E-01 8.04537207391214E-01 5.14718256445724E-01
|
|
8.33006269253844E-01 -5.09174480668786E-01 -2.29245579835215E+00
|
|
6.69275810524019E-01 -8.94031662123804E-01 6.25994108641589E-01
|
|
-4.56169175921059E-01 -5.25120623851021E-01 -3.76420393267009E-01
|
|
5.15639563091315E-02 8.49839913926391E-01 4.93783106232231E-02
|
|
1.82962759549502E-01 -5.19381283663594E-01 3.56316364713637E-01
|
|
3.38011962721704E-02 4.05510327490713E-01 -2.32899390038663E-01
|
|
8.62378483251756E-01 5.66374595919703E-02 8.08948911052131E-01
|
|
5.79465774726312E-01 1.01202718686846E+00 7.14590999841139E-01
|
|
-1.31607196483909E-01 9.35973548045096E-01 -8.38126596653379E-01
|
|
2.42452021467022E-01 1.64379655551457E-01 -1.31500895398248E-01
|
|
1.08394490461053E+00 -1.16387128184035E+00 -1.01328455860757E+00
|
|
-1.64462414283497E-02 -8.10669406973056E-01 -1.67090943001636E-01
|
|
-8.19715433498598E-01 -6.64511609538191E-02 -1.45649147797855E-01
|
|
-4.44474395294030E-01 7.56188935421269E-01 -8.23933501440431E-01
|
|
-1.01167866509347E+00 -3.15297805628808E-01 4.71231413829308E-01
|
|
-1.96878712178616E+00 9.31396328587401E-01 -7.17673755608603E-01
|
|
-5.61706720526691E-01 -1.44384207285472E-02 1.00490062799778E+00
|
|
5.72707609543821E-01 3.63125812130327E-01 -5.01744881274628E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.24489E-03 4.30246E-04 (free atoms)
|
|
-2.96270805037887E-04 1.03018537257248E-03 2.62065855869501E-05
|
|
-7.17573156174553E-04 -3.70972233091020E-04 4.23555767835599E-04
|
|
-5.50392485004198E-04 -3.16060634290194E-04 2.16303257958866E-04
|
|
-3.92576339562361E-04 4.61063579568600E-05 -3.81944581615743E-04
|
|
-1.07032351766705E-04 5.31908873749844E-04 -1.62465949369799E-04
|
|
-1.63431004955941E-04 -1.45655562438132E-04 2.36481786332392E-04
|
|
1.43684732391512E-04 -8.64425500817411E-04 -5.20663293455070E-05
|
|
-3.12893746825433E-04 -1.41004257534160E-04 1.97285863511656E-04
|
|
-1.96921669882818E-04 -2.52896504214374E-04 -4.46004586469509E-04
|
|
-3.21303114313877E-04 -4.39877207892171E-04 -1.71912100472602E-04
|
|
-1.79509657807415E-04 4.50442404019783E-04 2.60947890427688E-04
|
|
-2.00790666382717E-04 6.77460812945203E-04 6.44562896893183E-04
|
|
-1.84454641402370E-06 4.18911019666432E-05 4.66378422918762E-04
|
|
-4.68797716619652E-05 -3.43179701503584E-04 3.42135191897157E-04
|
|
-1.20942479004223E-04 -8.07362437759804E-04 -1.93690116102728E-04
|
|
2.57496822633966E-04 -2.86540914092371E-04 -2.36323679174131E-04
|
|
3.27716158162072E-04 -3.28581099100825E-04 -4.77796178061634E-04
|
|
5.88446763534905E-05 6.34947329942337E-05 -4.10087932642849E-04
|
|
6.52306428285492E-04 -2.52249838731827E-04 3.83297260825040E-04
|
|
6.08346003299080E-04 -3.46368318192985E-04 -2.18288452365534E-04
|
|
-7.56034123970679E-05 7.77636670958854E-06 1.58555087017374E-04
|
|
3.59877521395822E-04 1.24488556836669E-03 -2.48187630919757E-04
|
|
-8.10299171929132E-05 -1.22479553141500E-04 2.97560689540216E-04
|
|
1.35628053159062E-04 1.27747939930189E-04 -1.23054725581527E-03
|
|
5.22823438994142E-04 7.47513650359700E-05 2.27990373723829E-04
|
|
1.07559726095856E-03 5.94002595325440E-05 -6.73599422126692E-04
|
|
2.20760234826468E-04 4.14897838194357E-06 2.79679419585229E-04
|
|
-1.96584998524329E-04 2.13162621518433E-04 2.24106073193358E-04
|
|
2.30008361238567E-04 4.41860967793276E-04 7.46794954872405E-04
|
|
-7.67974443710038E-04 -3.05397501745199E-04 2.46018526504222E-04
|
|
4.95040169567787E-04 4.11559734747011E-04 4.06227453390270E-04
|
|
-3.58575294647550E-04 -1.03732193675130E-04 -8.81173287532442E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.14877538495771E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.71601E-03
|
|
Relative =-2.40045E-05
|
|
|
|
--- Iteration: (17/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 17, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.502275085535 -7.150E+01 7.997E-07 4.368E-01
|
|
ETOT 2 -71.502271558161 3.527E-06 4.880E-10 4.434E-01
|
|
ETOT 3 -71.503329811777 -1.058E-03 5.937E-09 4.446E-04
|
|
|
|
At SCF step 3 vres2 = 4.45E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.33608372E-03 sigma(3 2)= -6.93170941E-05
|
|
sigma(2 2)= -4.02397750E-03 sigma(3 1)= -2.39660654E-04
|
|
sigma(3 3)= -4.16736600E-03 sigma(2 1)= 1.93690326E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 17, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.058E-03, res2: 4.446E-04, residm: 5.937E-09, diffor: null, }
|
|
etotal : -7.15033298E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.11305544E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.33608372E-03, 1.93690326E-04, -2.39660654E-04, ]
|
|
- [ 1.93690326E-04, -4.02397750E-03, -6.93170941E-05, ]
|
|
- [ -2.39660654E-04, -6.93170941E-05, -4.16736600E-03, ]
|
|
pressure_GPa: 1.2286E+02
|
|
xred :
|
|
- [ 2.8624E-02, 2.6610E-02, 3.6899E-02, Al]
|
|
- [ 4.5506E-03, 1.9755E-01, 3.2785E-01, Al]
|
|
- [ 2.4084E-01, -1.8290E-02, 2.4920E-01, Al]
|
|
- [ 2.2343E-01, 2.9175E-01, 6.8394E-03, Al]
|
|
- [ 1.9650E-02, -7.7484E-02, 4.9831E-01, Al]
|
|
- [ -2.8052E-02, 1.4688E-01, 7.4259E-01, Al]
|
|
- [ 2.5906E-01, -2.7963E-02, 8.0791E-01, Al]
|
|
- [ 2.3634E-01, 2.4731E-01, 5.4713E-01, Al]
|
|
- [ -2.8683E-02, 4.9800E-01, 6.0091E-03, Al]
|
|
- [ -2.5161E-02, 7.4870E-01, 2.1218E-01, Al]
|
|
- [ 2.3923E-01, 4.9306E-01, 2.7488E-01, Al]
|
|
- [ 3.0249E-01, 7.3457E-01, 1.3636E-02, Al]
|
|
- [ -6.1839E-03, 5.5050E-01, 4.8225E-01, Al]
|
|
- [ 3.9078E-02, 7.5782E-01, 8.0269E-01, Al]
|
|
- [ 2.4956E-01, 5.0507E-01, 6.9202E-01, Al]
|
|
- [ 2.8846E-01, 7.3290E-01, 4.6564E-01, Al]
|
|
- [ 4.9304E-01, 8.7117E-03, 1.1290E-02, Al]
|
|
- [ 4.9269E-01, 2.7440E-01, 2.4164E-01, Al]
|
|
- [ 7.5070E-01, -9.0094E-03, 2.6103E-01, Al]
|
|
- [ 7.6986E-01, 2.3354E-01, -4.3419E-03, Al]
|
|
- [ 4.8908E-01, 2.2160E-02, 4.8407E-01, Al]
|
|
- [ 4.9906E-01, 2.9368E-01, 7.7130E-01, Al]
|
|
- [ 6.9083E-01, 3.6406E-02, 7.0687E-01, Al]
|
|
- [ 7.5404E-01, 2.7786E-01, 4.9222E-01, Al]
|
|
- [ 5.6228E-01, 4.9114E-01, -1.1531E-02, Al]
|
|
- [ 5.3018E-01, 7.1605E-01, 2.3097E-01, Al]
|
|
- [ 7.4646E-01, 4.8551E-01, 2.5626E-01, Al]
|
|
- [ 7.3073E-01, 8.1818E-01, -6.8346E-02, Al]
|
|
- [ 4.9630E-01, 4.8694E-01, 5.1196E-01, Al]
|
|
- [ 4.5471E-01, 7.7449E-01, 7.1467E-01, Al]
|
|
- [ 7.6253E-01, 5.2475E-01, 7.5453E-01, Al]
|
|
- [ 7.3427E-01, 7.5822E-01, 4.8138E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.10900140E-02, -3.64763951E-02, -3.11320277E-02, ]
|
|
- [ 1.79211026E-02, 8.41961375E-02, -8.56271435E-02, ]
|
|
- [ 9.25621848E-02, 1.63325294E-02, 2.81152883E-02, ]
|
|
- [ 4.89389601E-02, -2.97953853E-02, -2.66011294E-02, ]
|
|
- [ -4.03225602E-03, 1.58111436E-02, 3.22790466E-02, ]
|
|
- [ 7.49654055E-02, 8.86011563E-02, -1.02587145E-02, ]
|
|
- [ -3.75381707E-02, 1.70686253E-01, -8.58413636E-02, ]
|
|
- [ 2.25788454E-02, -8.91614551E-02, -5.17364147E-02, ]
|
|
- [ 3.00163494E-02, 9.04964506E-04, -1.17060602E-03, ]
|
|
- [ 2.06459986E-02, -1.17584568E-02, 5.17885434E-03, ]
|
|
- [ -6.37886634E-03, -3.11491236E-02, -5.69875381E-02, ]
|
|
- [ -6.50361049E-02, -5.80409805E-02, 9.66079491E-03, ]
|
|
- [ -1.52000308E-02, -3.43496454E-02, 4.20826901E-02, ]
|
|
- [ -6.66303402E-02, -4.33798687E-02, -4.33909549E-02, ]
|
|
- [ -6.25850656E-02, 5.71242315E-02, 1.64320600E-01, ]
|
|
- [ -4.88365874E-02, 6.96841053E-02, -2.69396417E-02, ]
|
|
- [ 1.81004317E-02, 5.25495456E-02, 3.73277784E-02, ]
|
|
- [ -6.89192278E-03, -5.57831875E-02, 5.06063800E-03, ]
|
|
- [ -3.02596118E-02, 4.58653343E-02, -3.45017276E-02, ]
|
|
- [ -3.01705055E-02, -1.20010520E-02, 2.11789734E-02, ]
|
|
- [ -5.11649394E-02, -6.84783989E-03, -5.23823815E-02, ]
|
|
- [ -3.14458189E-02, -9.87265550E-02, -4.05672923E-02, ]
|
|
- [ 3.76058601E-03, -4.96958147E-02, 3.90431962E-02, ]
|
|
- [ -4.01838109E-02, -3.20769129E-02, 6.12680368E-02, ]
|
|
- [ -7.40582467E-02, 7.35325704E-02, 6.16371112E-02, ]
|
|
- [ -2.02165951E-02, 6.48579811E-02, 1.70475557E-02, ]
|
|
- [ 5.99591078E-02, 5.46042659E-03, -6.39443788E-03, ]
|
|
- [ 4.60690267E-02, -6.82230007E-02, 6.37191670E-02, ]
|
|
- [ 6.68183682E-02, 1.93769584E-02, -5.84796988E-02, ]
|
|
- [ 1.58747036E-01, -7.67410067E-02, 4.64069003E-02, ]
|
|
- [ 2.65332198E-02, -5.97260602E-03, -8.32126641E-02, ]
|
|
- [ -2.58977356E-02, -2.48040521E-02, 6.08971046E-02, ]
|
|
force_length_stats: {min: 2.43174649E-02, max: 1.94709145E-01, mean: 8.72589024E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.49071070
|
|
2 2.00000 1.26263193
|
|
3 2.00000 1.34122537
|
|
4 2.00000 1.14510802
|
|
5 2.00000 1.34107921
|
|
6 2.00000 1.28701674
|
|
7 2.00000 1.43535920
|
|
8 2.00000 1.27670388
|
|
9 2.00000 1.25958420
|
|
10 2.00000 1.33069458
|
|
11 2.00000 1.28220959
|
|
12 2.00000 1.34455716
|
|
13 2.00000 1.26909475
|
|
14 2.00000 1.29792063
|
|
15 2.00000 1.40963733
|
|
16 2.00000 1.51863326
|
|
17 2.00000 1.36398218
|
|
18 2.00000 1.25083078
|
|
19 2.00000 1.35620182
|
|
20 2.00000 1.30676474
|
|
21 2.00000 1.31742105
|
|
22 2.00000 1.31314467
|
|
23 2.00000 1.42192657
|
|
24 2.00000 1.33631071
|
|
25 2.00000 1.41764566
|
|
26 2.00000 1.40108197
|
|
27 2.00000 1.39867853
|
|
28 2.00000 1.30101121
|
|
29 2.00000 1.43228620
|
|
30 2.00000 1.42179097
|
|
31 2.00000 1.26787364
|
|
32 2.00000 1.31210714
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.66667300272092E-01 3.40874547541966E-01 4.72675416373580E-01
|
|
5.82929137422608E-02 2.53057786616189E+00 4.19969952713667E+00
|
|
3.08510315088920E+00 -2.34290333401134E-01 3.19221943966484E+00
|
|
2.86217904452108E+00 3.73735582740726E+00 8.76121884328786E-02
|
|
2.51720278035537E-01 -9.92568476812363E-01 6.38336613391461E+00
|
|
-3.59343141826763E-01 1.88156687164719E+00 9.51261916697847E+00
|
|
3.31860269977492E+00 -3.58206067125189E-01 1.03493820717647E+01
|
|
3.02750236804048E+00 3.16798681106567E+00 7.00875014840898E+00
|
|
-3.67424525876885E-01 6.37942206358327E+00 7.69762055455655E-02
|
|
-3.22314153342292E-01 9.59087342916509E+00 2.71797682072011E+00
|
|
3.06450437309307E+00 6.31614541680070E+00 3.52115787984440E+00
|
|
3.87490424957390E+00 9.40980579901724E+00 1.74673771705695E-01
|
|
-7.92152778931283E-02 7.05194929804075E+00 6.17759209021054E+00
|
|
5.00583049507595E-01 9.70762033867965E+00 1.02824185839713E+01
|
|
3.19687230642009E+00 6.46993726793420E+00 8.86481908241179E+00
|
|
3.69513284892511E+00 9.38839742674435E+00 5.96489889560019E+00
|
|
6.31588719693692E+00 1.11596858394396E-01 1.44629924871869E-01
|
|
6.31142124109845E+00 3.51501720241718E+00 3.09542304359449E+00
|
|
9.61642761854712E+00 -1.15410238664770E-01 3.34374572515744E+00
|
|
9.86191932967953E+00 2.99166542121045E+00 -5.56196943389920E-02
|
|
6.26506213871978E+00 2.83873148089977E-01 6.20095689669469E+00
|
|
6.39299389100909E+00 3.76209889112780E+00 9.88041151955299E+00
|
|
8.84951822002956E+00 4.66357384352338E-01 9.05495387281276E+00
|
|
9.65928877761845E+00 3.55932332478979E+00 6.30537381549294E+00
|
|
7.20282100275292E+00 6.29156113147376E+00 -1.47708572402878E-01
|
|
6.79166764470522E+00 9.17259513861130E+00 2.95876004964552E+00
|
|
9.56213580121958E+00 6.21934908193841E+00 3.28268134176770E+00
|
|
9.36067889576665E+00 1.04809369335590E+01 -8.75518336429089E-01
|
|
6.35756182200160E+00 6.23764764531134E+00 6.55817195305892E+00
|
|
5.82485112241882E+00 9.92120777141960E+00 9.15490059895805E+00
|
|
9.76802331285899E+00 6.72199388678792E+00 9.66550827720131E+00
|
|
9.40597450078125E+00 9.71273833273119E+00 6.16649216167815E+00
|
|
Reduced coordinates (xred)
|
|
2.86235207082039E-02 2.66100349369217E-02 3.68989396076175E-02
|
|
4.55057874646845E-03 1.97547062151592E-01 3.27845396341660E-01
|
|
2.40835530904700E-01 -1.82896435129691E-02 2.49197458209590E-01
|
|
2.23433180680803E-01 2.91752991991199E-01 6.83935897212167E-03
|
|
1.96502949286133E-02 -7.74838779713008E-02 4.98311173607697E-01
|
|
-2.80517675118472E-02 1.46882659769492E-01 7.42593221465923E-01
|
|
2.59063442605380E-01 -2.79630028981412E-02 8.07914291316524E-01
|
|
2.36338982672949E-01 2.47305761987953E-01 5.47131159126384E-01
|
|
-2.86826327772744E-02 4.98003283652090E-01 6.00907147116046E-03
|
|
-2.51611360922945E-02 7.48702063166674E-01 2.12176176480883E-01
|
|
2.39227507657539E-01 4.93063654707315E-01 2.74875712712287E-01
|
|
3.02490573737229E-01 7.34567197425233E-01 1.36357354961510E-02
|
|
-6.18386244286716E-03 5.50503458082807E-01 4.82247626089816E-01
|
|
3.90775214291643E-02 7.57815795369215E-01 8.02686852769033E-01
|
|
2.49560679658087E-01 5.05069263695098E-01 6.92023347573130E-01
|
|
2.88456896871593E-01 7.32895973984727E-01 4.65643941889164E-01
|
|
4.93043497028643E-01 8.71169854757191E-03 1.12903922616603E-02
|
|
4.92694866596288E-01 2.74396346792910E-01 2.41641143137743E-01
|
|
7.50696925725771E-01 -9.00938631262839E-03 2.61026208052883E-01
|
|
7.69860993729862E-01 2.33541406807998E-01 -4.34189651358251E-03
|
|
4.89075889049163E-01 2.21602769781403E-02 4.84071576635027E-01
|
|
4.99062754957774E-01 2.93684534826526E-01 7.71304568271116E-01
|
|
6.90828900861012E-01 3.64057286769975E-02 7.06866032225820E-01
|
|
7.54042839782861E-01 2.77855060483200E-01 4.92222780288286E-01
|
|
5.62281108723881E-01 4.91144506750488E-01 -1.15307238409741E-02
|
|
5.30184827845841E-01 7.16049581468486E-01 2.30972681471157E-01
|
|
7.46458688619795E-01 4.85507344413615E-01 2.56259277265238E-01
|
|
7.30732154236272E-01 8.18183991690785E-01 -6.83464743504363E-02
|
|
4.96296785480218E-01 4.86935803693313E-01 5.11957217256746E-01
|
|
4.54711250774303E-01 7.74489287386386E-01 7.14668274703986E-01
|
|
7.62531093899999E-01 5.24745814737543E-01 7.54528358875981E-01
|
|
7.34268110911885E-01 7.58215326520780E-01 4.81381121130222E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.70686E-01 5.55707E-02 (free atoms)
|
|
-7.10900139749666E-02 -3.64763950558059E-02 -3.11320276821729E-02
|
|
1.79211026240054E-02 8.41961374845112E-02 -8.56271434855224E-02
|
|
9.25621848498344E-02 1.63325293525975E-02 2.81152882797353E-02
|
|
4.89389601323713E-02 -2.97953853217665E-02 -2.66011293656119E-02
|
|
-4.03225601768903E-03 1.58111435953984E-02 3.22790466424851E-02
|
|
7.49654054834795E-02 8.86011562912640E-02 -1.02587145344851E-02
|
|
-3.75381707223023E-02 1.70686253354392E-01 -8.58413636018354E-02
|
|
2.25788453514649E-02 -8.91614551393990E-02 -5.17364147013515E-02
|
|
3.00163493795543E-02 9.04964506134161E-04 -1.17060602101830E-03
|
|
2.06459986453925E-02 -1.17584568464470E-02 5.17885434166479E-03
|
|
-6.37886633588224E-03 -3.11491236080894E-02 -5.69875380521730E-02
|
|
-6.50361048602444E-02 -5.80409804579482E-02 9.66079491151834E-03
|
|
-1.52000307834654E-02 -3.43496453535314E-02 4.20826900942426E-02
|
|
-6.66303401642746E-02 -4.33798686549535E-02 -4.33909549194199E-02
|
|
-6.25850655721810E-02 5.71242315376035E-02 1.64320600146293E-01
|
|
-4.88365873900742E-02 6.96841053280701E-02 -2.69396416515942E-02
|
|
1.81004317119252E-02 5.25495456260561E-02 3.73277784084823E-02
|
|
-6.89192277663875E-03 -5.57831874942748E-02 5.06063800440502E-03
|
|
-3.02596117656391E-02 4.58653343351291E-02 -3.45017275892787E-02
|
|
-3.01705055335289E-02 -1.20010520147228E-02 2.11789734375543E-02
|
|
-5.11649393997818E-02 -6.84783988562457E-03 -5.23823815443117E-02
|
|
-3.14458188939421E-02 -9.87265550271112E-02 -4.05672922696909E-02
|
|
3.76058601017843E-03 -4.96958146654354E-02 3.90431962081130E-02
|
|
-4.01838109493490E-02 -3.20769128852857E-02 6.12680368331356E-02
|
|
-7.40582466667097E-02 7.35325704214405E-02 6.16371112294400E-02
|
|
-2.02165951466556E-02 6.48579811434063E-02 1.70475557481709E-02
|
|
5.99591078114821E-02 5.46042659238869E-03 -6.39443788008691E-03
|
|
4.60690267232159E-02 -6.82230007257554E-02 6.37191670141753E-02
|
|
6.68183682317362E-02 1.93769584243328E-02 -5.84796988401909E-02
|
|
1.58747035728151E-01 -7.67410067062120E-02 4.64069003181119E-02
|
|
2.65332198375403E-02 -5.97260601902429E-03 -8.32126640553846E-02
|
|
-2.58977355670071E-02 -2.48040521313375E-02 6.08971045766008E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
9.10663079019322E-01 4.67262620664873E-01 3.98801274608635E-01
|
|
-2.29569324613510E-01 -1.07855252117659E+00 1.09688370804954E+00
|
|
-1.18572158792638E+00 -2.09219701006774E-01 -3.60156842863409E-01
|
|
-6.26908079295676E-01 3.81678885971829E-01 3.40760467173488E-01
|
|
5.16531995865965E-02 -2.02540749457053E-01 -4.13494587490235E-01
|
|
-9.60306844243373E-01 -1.13498081209109E+00 1.31414133186755E-01
|
|
4.80863966952693E-01 -2.18649090546977E+00 1.09962786773951E+00
|
|
-2.89235008952265E-01 1.14215824033570E+00 6.62743472324313E-01
|
|
-3.84509435552091E-01 -1.15925953235786E-02 1.49954631292445E-02
|
|
-2.64475242647478E-01 1.50625832202986E-01 -6.63411241167259E-02
|
|
8.17132777626514E-02 3.99020273419625E-01 7.30010362448336E-01
|
|
8.33112503259730E-01 7.43504959666316E-01 -1.23754782816550E-01
|
|
1.94712394336192E-01 4.40018956978738E-01 -5.39079260107247E-01
|
|
8.53534657504357E-01 5.55696117469955E-01 5.55838132517769E-01
|
|
8.01714689979639E-01 -7.31761405996700E-01 -2.10494688787402E+00
|
|
6.25596684466850E-01 -8.92653389252577E-01 3.45096809556921E-01
|
|
-2.31866530229761E-01 -6.73159679469779E-01 -4.78168841412658E-01
|
|
8.82855307687424E-02 7.14582631801660E-01 -6.48267728364283E-02
|
|
3.87625626717837E-01 -5.87534932833004E-01 4.41967130418661E-01
|
|
3.86484175884506E-01 1.53733476308599E-01 -2.71302649735071E-01
|
|
6.55422873711205E-01 8.77208289348507E-02 6.71018307582633E-01
|
|
4.02820940031398E-01 1.26468716989729E+00 5.19667013974741E-01
|
|
-4.81731067903857E-02 6.36603385864228E-01 -5.00143343425928E-01
|
|
5.14754618261161E-01 4.10905254060510E-01 -7.84843551832467E-01
|
|
9.48686139800551E-01 -9.41952227098653E-01 -7.89571394849127E-01
|
|
2.58974583828658E-01 -8.30830738447034E-01 -2.18379189134069E-01
|
|
-7.68076171065086E-01 -6.99480646484992E-02 8.19127492439134E-02
|
|
-5.90144232324396E-01 8.73936639296926E-01 -8.16242529451586E-01
|
|
-8.55943297048541E-01 -2.48218837415703E-01 7.49124942142845E-01
|
|
-2.03354952767762E+00 9.83052295906576E-01 -5.94472393075013E-01
|
|
-3.39890546118892E-01 7.65090831037012E-02 1.06595422654948E+00
|
|
3.31749992613361E-01 3.17739907802434E-01 -7.80091909626256E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25892E-03 4.30246E-04 (free atoms)
|
|
-5.17032168154800E-04 1.06227055457571E-03 -8.46037831636321E-05
|
|
-7.81120626978303E-04 -2.25648513160235E-04 2.86532272036826E-04
|
|
-3.42037462204249E-04 -3.21624088775188E-04 3.39090272962998E-04
|
|
-3.27051024790410E-04 -3.80650862361621E-05 -4.66107348986099E-04
|
|
-1.03089003611210E-04 6.46024767922966E-04 -1.25991345947779E-04
|
|
5.92856277075658E-06 2.81981348903557E-05 2.67045323002861E-04
|
|
1.32201223918617E-04 -5.50926183435555E-04 -2.51348540270620E-04
|
|
-2.79345535774019E-04 -3.21049579456293E-04 1.19934028530949E-04
|
|
-1.45664774913927E-04 -2.55584809459190E-04 -4.87676172074455E-04
|
|
-3.01862591247259E-04 -5.03418274558381E-04 -1.56494251587171E-04
|
|
-2.09945205607335E-04 4.54652294406502E-04 1.79664996649118E-04
|
|
-3.36688873907174E-04 5.86425953663794E-04 6.59614038923481E-04
|
|
-3.04927117330177E-05 -5.35426477247486E-05 5.70043816079992E-04
|
|
-2.04894983866676E-04 -4.80517265881057E-04 2.64744357942767E-04
|
|
-2.46201531537679E-04 -7.51892040475103E-04 1.69054707671996E-04
|
|
1.53463990829078E-04 -1.51735959974934E-04 -3.44216230570854E-04
|
|
4.12761517226791E-04 -2.61435206667934E-04 -4.30627632938397E-04
|
|
5.51952089624549E-05 -7.97957051478078E-05 -4.28269782340498E-04
|
|
6.40026313447194E-04 -1.78590422805396E-04 3.34551736063389E-04
|
|
6.23702137455987E-04 -4.22441606857197E-04 -1.85532990321337E-04
|
|
-2.19771019307914E-04 6.40733454806514E-08 2.76639990299431E-05
|
|
2.59348331223996E-04 1.11004354161815E-03 -3.66497978395465E-04
|
|
-5.06467982185891E-05 -2.94800655326568E-04 4.52814864801325E-04
|
|
1.14430531599288E-04 1.21570611637247E-04 -1.25891815783832E-03
|
|
3.44868230454616E-04 2.64424738627702E-04 3.91127426013498E-04
|
|
1.09732079070253E-03 1.86048741040168E-04 -6.54512383798412E-04
|
|
3.48801526198047E-04 1.64757950899142E-05 3.16138613057906E-04
|
|
-1.36721275305902E-04 1.01688094193717E-04 3.56166813663513E-04
|
|
3.89975149950807E-04 5.00453641029953E-04 6.99350620808343E-04
|
|
-4.75594402588851E-04 -4.44692785688347E-04 3.67812832822485E-04
|
|
5.92079724689755E-04 4.19235001393468E-04 2.60453711677787E-04
|
|
-4.61943249682603E-04 -1.61815111805030E-04 -8.21007833506140E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15033298117768E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.55760E-02
|
|
Relative =-2.17859E-04
|
|
|
|
--- Iteration: (18/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 18, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.524521973511 -7.152E+01 1.134E-06 2.813E-01
|
|
ETOT 2 -71.524538954963 -1.698E-05 5.263E-10 2.823E-01
|
|
ETOT 3 -71.525211202625 -6.722E-04 1.951E-09 6.890E-04
|
|
|
|
At SCF step 3 vres2 = 6.89E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.26963552E-03 sigma(3 2)= -2.98349028E-05
|
|
sigma(2 2)= -4.04752021E-03 sigma(3 1)= -2.26841771E-04
|
|
sigma(3 3)= -4.16927962E-03 sigma(2 1)= 2.26070627E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 18, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -6.722E-04, res2: 6.890E-04, residm: 1.951E-09, diffor: null, }
|
|
etotal : -7.15252112E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.11171442E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.26963552E-03, 2.26070627E-04, -2.26841771E-04, ]
|
|
- [ 2.26070627E-04, -4.04752021E-03, -2.98349028E-05, ]
|
|
- [ -2.26841771E-04, -2.98349028E-05, -4.16927962E-03, ]
|
|
pressure_GPa: 1.2245E+02
|
|
xred :
|
|
- [ 2.2849E-02, 3.4036E-02, 3.5395E-02, Al]
|
|
- [ -1.1789E-03, 1.9775E-01, 3.2811E-01, Al]
|
|
- [ 2.4051E-01, -2.0439E-02, 2.5259E-01, Al]
|
|
- [ 2.2203E-01, 2.9071E-01, 2.6356E-03, Al]
|
|
- [ 1.8819E-02, -7.2051E-02, 4.9804E-01, Al]
|
|
- [ -2.6199E-02, 1.4914E-01, 7.4450E-01, Al]
|
|
- [ 2.5933E-01, -2.8170E-02, 8.0395E-01, Al]
|
|
- [ 2.3473E-01, 2.4278E-01, 5.4689E-01, Al]
|
|
- [ -2.9106E-02, 4.9610E-01, 2.2094E-03, Al]
|
|
- [ -2.7009E-02, 7.4454E-01, 2.1112E-01, Al]
|
|
- [ 2.3746E-01, 4.9593E-01, 2.7498E-01, Al]
|
|
- [ 2.9843E-01, 7.3767E-01, 1.8823E-02, Al]
|
|
- [ -6.7680E-03, 5.4923E-01, 4.8757E-01, Al]
|
|
- [ 3.5905E-02, 7.5304E-01, 8.0369E-01, Al]
|
|
- [ 2.4623E-01, 5.0061E-01, 6.9724E-01, Al]
|
|
- [ 2.8845E-01, 7.3338E-01, 4.6226E-01, Al]
|
|
- [ 4.9670E-01, 7.8804E-03, 8.8597E-03, Al]
|
|
- [ 4.9297E-01, 2.7242E-01, 2.3847E-01, Al]
|
|
- [ 7.5493E-01, -9.3252E-03, 2.6279E-01, Al]
|
|
- [ 7.7406E-01, 2.2993E-01, -5.2672E-03, Al]
|
|
- [ 4.8611E-01, 2.2020E-02, 4.8298E-01, Al]
|
|
- [ 5.0017E-01, 2.9989E-01, 7.6749E-01, Al]
|
|
- [ 6.9059E-01, 3.2851E-02, 7.1138E-01, Al]
|
|
- [ 7.5413E-01, 2.7817E-01, 4.8379E-01, Al]
|
|
- [ 5.6307E-01, 4.9498E-01, -7.0185E-03, Al]
|
|
- [ 5.3813E-01, 7.1895E-01, 2.2642E-01, Al]
|
|
- [ 7.5051E-01, 4.8576E-01, 2.5862E-01, Al]
|
|
- [ 7.3069E-01, 8.1743E-01, -6.4178E-02, Al]
|
|
- [ 5.0088E-01, 4.9119E-01, 5.1602E-01, Al]
|
|
- [ 4.5479E-01, 7.6939E-01, 7.1859E-01, Al]
|
|
- [ 7.6774E-01, 5.2781E-01, 7.5459E-01, Al]
|
|
- [ 7.3005E-01, 7.5639E-01, 4.7646E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.22401549E-02, -7.56594037E-02, -8.52231289E-03, ]
|
|
- [ 5.44912030E-02, 8.86199360E-02, -9.77654240E-02, ]
|
|
- [ 7.21290238E-02, 3.35996209E-02, 9.60278214E-04, ]
|
|
- [ 5.84916310E-02, -2.40829793E-02, -1.65526590E-02, ]
|
|
- [ -9.80213537E-03, -6.01741672E-03, 3.87038499E-02, ]
|
|
- [ 6.01343457E-02, 9.04995190E-02, -3.00520277E-02, ]
|
|
- [ -4.52177594E-02, 1.54882235E-01, -7.50510035E-02, ]
|
|
- [ 2.54598099E-02, -7.20666850E-02, -5.57575213E-02, ]
|
|
- [ 3.34945501E-02, -1.50610622E-03, 1.24559305E-02, ]
|
|
- [ 2.72877609E-02, 2.56189993E-03, 7.89002142E-03, ]
|
|
- [ -1.95212629E-03, -5.06782129E-02, -6.28377358E-02, ]
|
|
- [ -6.09681877E-02, -5.49281741E-02, 3.54088934E-03, ]
|
|
- [ -1.17830540E-02, -2.63132334E-02, 3.16924154E-02, ]
|
|
- [ -4.94732382E-02, -1.68281007E-02, -4.55518238E-02, ]
|
|
- [ -5.24717481E-02, 6.23438704E-02, 1.37618928E-01, ]
|
|
- [ -4.11044281E-02, 6.23778271E-02, 2.19438529E-03, ]
|
|
- [ -1.99536110E-03, 5.76657892E-02, 4.03688728E-02, ]
|
|
- [ -7.89024942E-03, -4.42173934E-02, 1.19523248E-02, ]
|
|
- [ -4.35823954E-02, 4.60944035E-02, -3.86373125E-02, ]
|
|
- [ -6.19783663E-02, 1.31903168E-02, 2.23887345E-02, ]
|
|
- [ -2.88215566E-02, -1.03187294E-02, -3.63234209E-02, ]
|
|
- [ -1.54192544E-02, -1.10482726E-01, -1.86771961E-02, ]
|
|
- [ 1.60742842E-03, -2.99094324E-02, 1.31992321E-02, ]
|
|
- [ -6.20404926E-02, -4.79492097E-02, 1.06713780E-01, ]
|
|
- [ -6.22184393E-02, 4.80034338E-02, 3.30445961E-02, ]
|
|
- [ -4.12452464E-02, 6.60246065E-02, 1.87057554E-02, ]
|
|
- [ 5.07187036E-02, 7.23424612E-03, -2.52582126E-02, ]
|
|
- [ 5.58956185E-02, -7.47848241E-02, 6.26971467E-02, ]
|
|
- [ 4.49261029E-02, 1.59383728E-02, -7.36578326E-02, ]
|
|
- [ 1.47433618E-01, -7.17057820E-02, 3.89339295E-02, ]
|
|
- [ 2.32193679E-03, -1.44540304E-02, -8.02071292E-02, ]
|
|
- [ -4.18753898E-03, -1.71336376E-02, 8.17905426E-02, ]
|
|
force_length_stats: {min: 2.85208286E-02, max: 1.77948885E-01, mean: 8.47056232E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.49302181
|
|
2 2.00000 1.24624436
|
|
3 2.00000 1.34791027
|
|
4 2.00000 1.16976857
|
|
5 2.00000 1.34670688
|
|
6 2.00000 1.25025090
|
|
7 2.00000 1.42355072
|
|
8 2.00000 1.26722213
|
|
9 2.00000 1.22480249
|
|
10 2.00000 1.28958728
|
|
11 2.00000 1.27179444
|
|
12 2.00000 1.32804708
|
|
13 2.00000 1.29512302
|
|
14 2.00000 1.25767525
|
|
15 2.00000 1.43641071
|
|
16 2.00000 1.47597530
|
|
17 2.00000 1.32745185
|
|
18 2.00000 1.19505308
|
|
19 2.00000 1.35663986
|
|
20 2.00000 1.32938972
|
|
21 2.00000 1.35328070
|
|
22 2.00000 1.28897197
|
|
23 2.00000 1.40553361
|
|
24 2.00000 1.39041055
|
|
25 2.00000 1.40152619
|
|
26 2.00000 1.41114980
|
|
27 2.00000 1.45969692
|
|
28 2.00000 1.32564141
|
|
29 2.00000 1.44046543
|
|
30 2.00000 1.44823803
|
|
31 2.00000 1.30462217
|
|
32 2.00000 1.38981975
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.92697096620488E-01 4.35999812834194E-01 4.53410213422394E-01
|
|
-1.51019951529722E-02 2.53319241486891E+00 4.20304278185404E+00
|
|
3.08089507536685E+00 -2.61828475857161E-01 3.23568122917470E+00
|
|
2.84416492247183E+00 3.72403424061973E+00 3.37624554773545E-02
|
|
2.41066435509067E-01 -9.22968951206547E-01 6.37994598732395E+00
|
|
-3.35606317241793E-01 1.91051555183464E+00 9.53710026771621E+00
|
|
3.32207642651160E+00 -3.60852182335446E-01 1.02986406974281E+01
|
|
3.00693350469997E+00 3.11006690804343E+00 7.00569409818837E+00
|
|
-3.72850460320739E-01 6.35498720761152E+00 2.83026533146518E-02
|
|
-3.45981697674777E-01 9.53752282348327E+00 2.70447412437211E+00
|
|
3.04180212871635E+00 6.35285739774986E+00 3.52251656260426E+00
|
|
3.82288420048788E+00 9.44959288488038E+00 2.41124270867718E-01
|
|
-8.66984876246194E-02 7.03568416064938E+00 6.24577362505091E+00
|
|
4.59945589612976E-01 9.64645985373560E+00 1.02952965863043E+01
|
|
3.15423201468007E+00 6.41282135241521E+00 8.93158631547957E+00
|
|
3.69501090205694E+00 9.39458172678835E+00 5.92153151872070E+00
|
|
6.36278645459728E+00 1.00948469350479E-01 1.13492163583071E-01
|
|
6.31496550809676E+00 3.48964160145360E+00 3.05478774407442E+00
|
|
9.67064330072989E+00 -1.19456161216591E-01 3.36634535107435E+00
|
|
9.91572703066120E+00 2.94544224758607E+00 -6.74725148471389E-02
|
|
6.22702555384102E+00 2.82074892918658E-01 6.18693016110576E+00
|
|
6.40724174768626E+00 3.84154210794931E+00 9.83149165611213E+00
|
|
8.84640188695847E+00 4.20818774884708E-01 9.11283646860950E+00
|
|
9.66041789921828E+00 3.56336140738639E+00 6.19732569739381E+00
|
|
7.21291155724974E+00 6.34069032298072E+00 -8.99065504199937E-02
|
|
6.89348836682228E+00 9.20972179443733E+00 2.90038544263783E+00
|
|
9.61403527222279E+00 6.22253922167792E+00 3.31298570761491E+00
|
|
9.36013201668337E+00 1.04712823155257E+01 -8.22125108575628E-01
|
|
6.41627616544375E+00 6.29216848258801E+00 6.61024595482598E+00
|
|
5.82589799896230E+00 9.85585491365582E+00 9.20513817099280E+00
|
|
9.83469860905165E+00 6.76130760267557E+00 9.66624283232228E+00
|
|
9.35188129305604E+00 9.68939528003122E+00 6.10341343619682E+00
|
|
Reduced coordinates (xred)
|
|
2.28491098064394E-02 3.40358948348317E-02 3.53950205638090E-02
|
|
-1.17892233824920E-03 1.97751164314513E-01 3.28106384219675E-01
|
|
2.40507031644563E-01 -2.04393814096144E-02 2.52590259888735E-01
|
|
2.22026926032149E-01 2.90713055473828E-01 2.63563274608544E-03
|
|
1.88186132325579E-02 -7.20506597350934E-02 4.98044183241526E-01
|
|
-2.61987757409674E-02 1.49142509901221E-01 7.44504314419688E-01
|
|
2.59334615652740E-01 -2.81695692689654E-02 8.03953216036540E-01
|
|
2.34733294668225E-01 2.42784301954990E-01 5.46892591583791E-01
|
|
-2.91062029914707E-02 4.96095800750313E-01 2.20941868186197E-03
|
|
-2.70087195686789E-02 7.44537300818366E-01 2.11122101824521E-01
|
|
2.37455279368958E-01 4.95929539246671E-01 2.74981776940223E-01
|
|
2.98429679975635E-01 7.37673136993004E-01 1.88231280927180E-02
|
|
-6.76803182081338E-03 5.49233736194331E-01 4.87570150277198E-01
|
|
3.59051982523791E-02 7.53041362508634E-01 8.03692161304004E-01
|
|
2.46232007391107E-01 5.00610566152631E-01 6.97235465689272E-01
|
|
2.88447377209753E-01 7.33378745260605E-01 4.62258510438774E-01
|
|
4.96704641264425E-01 7.88044257224658E-03 8.85965367549347E-03
|
|
4.92971546299513E-01 2.72415425562342E-01 2.38468988608464E-01
|
|
7.54929219416853E-01 -9.32522726124834E-03 2.62790425532736E-01
|
|
7.74061438771366E-01 2.29933040404846E-01 -5.26717524177509E-03
|
|
4.86106600612101E-01 2.20198979639858E-02 4.82976593372815E-01
|
|
5.00174999819380E-01 2.99886191096746E-01 7.67485687440447E-01
|
|
6.90585627397226E-01 3.28508020987282E-02 7.11384579907065E-01
|
|
7.54130983545533E-01 2.78170289413457E-01 4.83788110647448E-01
|
|
5.63068817896155E-01 4.94979728569923E-01 -7.01846607494096E-03
|
|
5.38133361968952E-01 7.18947837192610E-01 2.26415725420596E-01
|
|
7.50510169572427E-01 4.85756379522086E-01 2.58624957659243E-01
|
|
7.30689462660685E-01 8.17430313468046E-01 -6.41783847443894E-02
|
|
5.00880262720043E-01 4.91191919015457E-01 5.16022322781107E-01
|
|
4.54792974157869E-01 7.69387581081641E-01 7.18590021154785E-01
|
|
7.67736035054774E-01 5.27814801145634E-01 7.54585701196119E-01
|
|
7.30045378068387E-01 7.56393074163249E-01 4.76456942716380E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54882E-01 5.36274E-02 (free atoms)
|
|
-3.22401548672163E-02 -7.56594037063078E-02 -8.52231289104398E-03
|
|
5.44912030139533E-02 8.86199360248228E-02 -9.77654239881330E-02
|
|
7.21290237804974E-02 3.35996209245277E-02 9.60278214446596E-04
|
|
5.84916310077839E-02 -2.40829792522068E-02 -1.65526589916742E-02
|
|
-9.80213536699066E-03 -6.01741671903310E-03 3.87038498700392E-02
|
|
6.01343457285375E-02 9.04995190491938E-02 -3.00520277030181E-02
|
|
-4.52177594254787E-02 1.54882234809461E-01 -7.50510034603434E-02
|
|
2.54598099360816E-02 -7.20666849757543E-02 -5.57575212771401E-02
|
|
3.34945501174361E-02 -1.50610621756668E-03 1.24559304949602E-02
|
|
2.72877609168249E-02 2.56189993498795E-03 7.89002141622329E-03
|
|
-1.95212629100674E-03 -5.06782128565145E-02 -6.28377357590053E-02
|
|
-6.09681876861428E-02 -5.49281740621412E-02 3.54088933905923E-03
|
|
-1.17830539578077E-02 -2.63132334287331E-02 3.16924153823630E-02
|
|
-4.94732381818295E-02 -1.68281007389239E-02 -4.55518237874267E-02
|
|
-5.24717481131897E-02 6.23438704033962E-02 1.37618927676407E-01
|
|
-4.11044281274936E-02 6.23778270604715E-02 2.19438529356327E-03
|
|
-1.99536110383180E-03 5.76657892038186E-02 4.03688727599109E-02
|
|
-7.89024942015219E-03 -4.42173933581731E-02 1.19523248252245E-02
|
|
-4.35823953802417E-02 4.60944034879696E-02 -3.86373125221738E-02
|
|
-6.19783663230481E-02 1.31903167650458E-02 2.23887345225949E-02
|
|
-2.88215566402532E-02 -1.03187293595682E-02 -3.63234208971666E-02
|
|
-1.54192543537587E-02 -1.10482725999901E-01 -1.86771961216826E-02
|
|
1.60742842080964E-03 -2.99094324003507E-02 1.31992321278177E-02
|
|
-6.20404926210034E-02 -4.79492097092116E-02 1.06713779651318E-01
|
|
-6.22184393286421E-02 4.80034338379055E-02 3.30445960504586E-02
|
|
-4.12452464461875E-02 6.60246064535821E-02 1.87057553659504E-02
|
|
5.07187035501938E-02 7.23424612056591E-03 -2.52582125694393E-02
|
|
5.58956185269263E-02 -7.47848240666779E-02 6.26971466827925E-02
|
|
4.49261028958242E-02 1.59383727877188E-02 -7.36578326171064E-02
|
|
1.47433617932634E-01 -7.17057819698689E-02 3.89339295485808E-02
|
|
2.32193678865293E-03 -1.44540304335004E-02 -8.02071292334138E-02
|
|
-4.18753898188109E-03 -1.71336376090343E-02 8.17905425970574E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.12996383849041E-01 9.69196961477803E-01 1.09170828134273E-01
|
|
-6.98032310608742E-01 -1.13522138047798E+00 1.25237508128798E+00
|
|
-9.23972794628172E-01 -4.30411144043199E-01 -1.23011639270609E-02
|
|
-7.49277793209712E-01 3.08502964220770E-01 2.12039561683346E-01
|
|
1.25565354051150E-01 7.70831081708141E-02 -4.95796316835202E-01
|
|
-7.70320968782565E-01 -1.15929883902017E+00 3.84966474875662E-01
|
|
5.79239498240382E-01 -1.98404142790920E+00 9.61403354326999E-01
|
|
-3.26140165281205E-01 9.23174234539412E-01 7.14253847560164E-01
|
|
-4.29065187004357E-01 1.92932206470292E-02 -1.59560469640440E-01
|
|
-3.49556217344527E-01 -3.28179381671957E-02 -1.01071174341820E-01
|
|
2.50067377877964E-02 6.49187906691951E-01 8.04951395072858E-01
|
|
7.81002484259490E-01 7.03629909736029E-01 -4.53587924333487E-02
|
|
1.50940921199517E-01 3.37072520222071E-01 -4.05979841048070E-01
|
|
6.33752181109235E-01 2.15567970465615E-01 5.83518862716936E-01
|
|
6.72163093329959E-01 -7.98624979867505E-01 -1.76289846353478E+00
|
|
5.26547724313193E-01 -7.99059964644639E-01 -2.81100756105455E-02
|
|
2.55605757400853E-02 -7.38698759700916E-01 -5.17125260054458E-01
|
|
1.01074095072150E-01 5.66424808918197E-01 -1.53109281011126E-01
|
|
5.58290484820896E-01 -5.90469308680891E-01 4.94943973409046E-01
|
|
7.93942872598246E-01 -1.68967957760236E-01 -2.86799689234441E-01
|
|
3.69204140561644E-01 1.32182923096069E-01 4.65303021692704E-01
|
|
1.97520648271650E-01 1.41528372005873E+00 2.39254882318754E-01
|
|
-2.05911580705715E-02 3.83139829048492E-01 -1.69082163557344E-01
|
|
7.94738710475054E-01 6.14229376375001E-01 -1.36700351733338E+00
|
|
7.97018207799905E-01 -6.14923987463570E-01 -4.23301275406374E-01
|
|
5.28351606975662E-01 -8.45775208670387E-01 -2.39620726237825E-01
|
|
-6.49706592477983E-01 -9.26706928044493E-02 3.23557703014518E-01
|
|
-7.16022873329926E-01 9.57993596294144E-01 -8.03150449006572E-01
|
|
-5.75503378095508E-01 -2.04170555410678E-01 9.43556835825133E-01
|
|
-1.88862464571704E+00 9.18551067034021E-01 -4.98743637517320E-01
|
|
-2.97440102626441E-02 1.85156129853140E-01 1.02745332548003E+00
|
|
5.36423743578967E-02 2.19481897771730E-01 -1.04773685066831E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.16496E-03 4.30246E-04 (free atoms)
|
|
-6.81642439202541E-04 1.00772204345167E-03 -1.64594491743260E-04
|
|
-7.67037355445811E-04 -5.96567568377899E-05 1.21896385299849E-04
|
|
-1.37828472571577E-04 -2.97647854861259E-04 4.14504199946314E-04
|
|
-2.33929745439545E-04 -1.05337252951551E-04 -5.22018611437981E-04
|
|
-1.04539962744929E-04 6.93736939519532E-04 -6.79828567774422E-05
|
|
1.65264739888441E-04 2.04447385062919E-04 2.60237092594776E-04
|
|
7.39215853129071E-05 -2.01996430558907E-04 -4.29572804500054E-04
|
|
-2.32962261975613E-04 -4.99393103238981E-04 2.18722430378124E-05
|
|
-8.61228968087995E-05 -2.50174963945988E-04 -4.95293060095775E-04
|
|
-2.62588525735006E-04 -5.32145485236574E-04 -1.43043782420080E-04
|
|
-2.25033385411685E-04 4.06416822362818E-04 7.22885926969505E-05
|
|
-4.63947547047286E-04 4.65356599045512E-04 6.67921337699731E-04
|
|
-6.07476749953603E-05 -1.30693375334803E-04 6.52336516814701E-04
|
|
-3.46205175491543E-04 -5.79388484224080E-04 1.75850516140680E-04
|
|
-3.70782633285946E-04 -6.41178924506179E-04 5.12579306066118E-04
|
|
4.88282906605249E-05 -8.36440018335783E-06 -4.14746538178178E-04
|
|
4.59836246401656E-04 -1.62497717754007E-04 -3.55892123495680E-04
|
|
4.32194978491098E-05 -2.01648584132660E-04 -4.19687976979073E-04
|
|
5.84050846938693E-04 -8.82961035700529E-05 2.65901546189394E-04
|
|
5.79797884757154E-04 -4.59193569727568E-04 -1.42619207109990E-04
|
|
-3.35531710918897E-04 -1.13219566459936E-05 -8.93716327401723E-05
|
|
1.77576318158992E-04 9.11582879403402E-04 -4.57412085583784E-04
|
|
-3.56438061175371E-05 -4.13562209754844E-04 5.50398857571703E-04
|
|
5.27180803702084E-05 7.40788487198158E-05 -1.16496015955854E-03
|
|
1.78860435895549E-04 4.25747995246172E-04 5.26411400727650E-04
|
|
1.05934768328883E-03 3.12210512976933E-04 -6.12927514263700E-04
|
|
4.67923044126113E-04 2.69423547817181E-05 3.15675107431131E-04
|
|
-5.28130491311372E-05 -2.85325589384027E-05 4.79304878603506E-04
|
|
5.30405163200622E-04 5.36271143705120E-04 5.91138778578971E-04
|
|
-1.52084872841021E-04 -5.87947461088550E-04 4.64865980766603E-04
|
|
6.52915058140893E-04 4.07142239851475E-04 9.28108455797635E-05
|
|
-5.25223359825460E-04 -2.12678570635533E-04 -7.05870740861946E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15252112026246E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.18814E-02
|
|
Relative =-3.05972E-04
|
|
|
|
--- Iteration: (19/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 19, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.543949888020 -7.154E+01 2.167E-07 1.037E+00
|
|
ETOT 2 -71.543708268323 2.416E-04 7.078E-11 1.150E+00
|
|
ETOT 3 -71.546462298644 -2.754E-03 4.220E-09 4.075E-04
|
|
|
|
At SCF step 3 vres2 = 4.07E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.20395911E-03 sigma(3 2)= 2.17600032E-05
|
|
sigma(2 2)= -4.06734182E-03 sigma(3 1)= -1.98237302E-04
|
|
sigma(3 3)= -4.17424326E-03 sigma(2 1)= 2.44139634E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 19, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.754E-03, res2: 4.075E-04, residm: 4.220E-09, diffor: null, }
|
|
etotal : -7.15464623E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10904375E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.20395911E-03, 2.44139634E-04, -1.98237302E-04, ]
|
|
- [ 2.44139634E-04, -4.06734182E-03, 2.17600032E-05, ]
|
|
- [ -1.98237302E-04, 2.17600032E-05, -4.17424326E-03, ]
|
|
pressure_GPa: 1.2205E+02
|
|
xred :
|
|
- [ 1.6716E-02, 4.0097E-02, 3.3796E-02, Al]
|
|
- [ -5.9160E-03, 1.9933E-01, 3.2684E-01, Al]
|
|
- [ 2.4131E-01, -2.2012E-02, 2.5591E-01, Al]
|
|
- [ 2.2157E-01, 2.8932E-01, -1.7213E-03, Al]
|
|
- [ 1.7855E-02, -6.6847E-02, 4.9839E-01, Al]
|
|
- [ -2.3454E-02, 1.5276E-01, 7.4590E-01, Al]
|
|
- [ 2.5889E-01, -2.5956E-02, 7.9892E-01, Al]
|
|
- [ 2.3356E-01, 2.3725E-01, 5.4579E-01, Al]
|
|
- [ -2.8997E-02, 4.9421E-01, -1.3013E-03, Al]
|
|
- [ -2.8385E-02, 7.4052E-01, 2.1022E-01, Al]
|
|
- [ 2.3570E-01, 4.9793E-01, 2.7411E-01, Al]
|
|
- [ 2.9352E-01, 7.3985E-01, 2.3936E-02, Al]
|
|
- [ -7.5213E-03, 5.4759E-01, 4.9325E-01, Al]
|
|
- [ 3.2041E-02, 7.4812E-01, 8.0396E-01, Al]
|
|
- [ 2.4217E-01, 4.9724E-01, 7.0446E-01, Al]
|
|
- [ 2.8780E-01, 7.3482E-01, 4.5899E-01, Al]
|
|
- [ 5.0024E-01, 7.9690E-03, 7.1189E-03, Al]
|
|
- [ 4.9312E-01, 2.6979E-01, 2.3556E-01, Al]
|
|
- [ 7.5838E-01, -8.9146E-03, 2.6391E-01, Al]
|
|
- [ 7.7719E-01, 2.2662E-01, -5.8203E-03, Al]
|
|
- [ 4.8276E-01, 2.1722E-02, 4.8134E-01, Al]
|
|
- [ 5.0102E-01, 3.0421E-01, 7.6347E-01, Al]
|
|
- [ 6.9037E-01, 2.8918E-02, 7.1600E-01, Al]
|
|
- [ 7.5325E-01, 2.7773E-01, 4.7723E-01, Al]
|
|
- [ 5.6287E-01, 4.9947E-01, -2.1035E-03, Al]
|
|
- [ 5.4524E-01, 7.2280E-01, 2.2226E-01, Al]
|
|
- [ 7.5525E-01, 4.8611E-01, 2.6054E-01, Al]
|
|
- [ 7.3152E-01, 8.1553E-01, -5.9137E-02, Al]
|
|
- [ 5.0605E-01, 4.9559E-01, 5.1884E-01, Al]
|
|
- [ 4.5717E-01, 7.6330E-01, 7.2302E-01, Al]
|
|
- [ 7.7285E-01, 5.3058E-01, 7.5339E-01, Al]
|
|
- [ 7.2586E-01, 7.5435E-01, 4.7293E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.03468250E-02, -1.13037856E-01, 1.17557281E-02, ]
|
|
- [ 8.56854204E-02, 9.01853147E-02, -1.05329195E-01, ]
|
|
- [ 4.85538881E-02, 5.11053379E-02, -2.51103295E-02, ]
|
|
- [ 6.53050336E-02, -2.16038024E-02, -5.94921382E-03, ]
|
|
- [ -1.53417404E-02, -2.12538790E-02, 4.10185580E-02, ]
|
|
- [ 4.00706200E-02, 9.25383836E-02, -4.67795810E-02, ]
|
|
- [ -3.93504471E-02, 1.21914781E-01, -6.24270861E-02, ]
|
|
- [ 2.69187199E-02, -4.38466862E-02, -5.54838371E-02, ]
|
|
- [ 3.60410406E-02, -6.61269529E-03, 2.48641260E-02, ]
|
|
- [ 3.29391225E-02, 1.72202054E-02, 1.25074699E-02, ]
|
|
- [ 9.29480775E-04, -6.51006908E-02, -6.24849579E-02, ]
|
|
- [ -5.41513193E-02, -4.58623377E-02, -7.95416350E-03, ]
|
|
- [ -4.53081982E-03, -2.00145256E-02, 1.74057943E-02, ]
|
|
- [ -2.82939363E-02, 1.36213817E-02, -4.68448943E-02, ]
|
|
- [ -3.75780300E-02, 5.70215157E-02, 1.04526342E-01, ]
|
|
- [ -3.18251223E-02, 4.76134299E-02, 3.16851532E-02, ]
|
|
- [ -2.20104351E-02, 5.60315481E-02, 3.91726064E-02, ]
|
|
- [ -7.61322074E-03, -3.19198529E-02, 1.70157018E-02, ]
|
|
- [ -5.31157606E-02, 4.12969792E-02, -3.96596588E-02, ]
|
|
- [ -9.47008880E-02, 4.15972579E-02, 2.11627466E-02, ]
|
|
- [ -2.85959199E-03, -1.43307267E-02, -1.82694538E-02, ]
|
|
- [ -1.16020807E-03, -1.14651278E-01, 4.13937064E-03, ]
|
|
- [ 4.64410885E-03, -1.47217768E-02, -8.91574231E-03, ]
|
|
- [ -7.93399464E-02, -5.92002743E-02, 1.41259956E-01, ]
|
|
- [ -5.22209923E-02, 1.89964129E-02, 4.15985290E-04, ]
|
|
- [ -6.07589659E-02, 6.57482076E-02, 2.08362484E-02, ]
|
|
- [ 3.75987970E-02, 8.70888631E-03, -4.15042933E-02, ]
|
|
- [ 6.24940962E-02, -7.62999931E-02, 5.91394663E-02, ]
|
|
- [ 1.82064551E-02, 1.09995575E-02, -8.35220349E-02, ]
|
|
- [ 1.22732431E-01, -5.62778379E-02, 3.51652757E-02, ]
|
|
- [ -2.57574688E-02, -2.44572332E-02, -7.06538947E-02, ]
|
|
- [ 1.81428544E-02, -5.40775366E-03, 9.88178072E-02, ]
|
|
force_length_stats: {min: 1.78266351E-02, max: 1.72493115E-01, mean: 8.32265714E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.48695716
|
|
2 2.00000 1.37078799
|
|
3 2.00000 1.29916904
|
|
4 2.00000 1.17938670
|
|
5 2.00000 1.34293312
|
|
6 2.00000 1.25135749
|
|
7 2.00000 1.37831478
|
|
8 2.00000 1.30506982
|
|
9 2.00000 1.26823781
|
|
10 2.00000 1.26113975
|
|
11 2.00000 1.30447957
|
|
12 2.00000 1.28164337
|
|
13 2.00000 1.29795679
|
|
14 2.00000 1.25095428
|
|
15 2.00000 1.35770574
|
|
16 2.00000 1.44130035
|
|
17 2.00000 1.30245229
|
|
18 2.00000 1.23229494
|
|
19 2.00000 1.38301387
|
|
20 2.00000 1.34090347
|
|
21 2.00000 1.37194537
|
|
22 2.00000 1.31426793
|
|
23 2.00000 1.38997534
|
|
24 2.00000 1.39729536
|
|
25 2.00000 1.32920910
|
|
26 2.00000 1.42284121
|
|
27 2.00000 1.46119690
|
|
28 2.00000 1.29911606
|
|
29 2.00000 1.34792681
|
|
30 2.00000 1.35409089
|
|
31 2.00000 1.30516866
|
|
32 2.00000 1.40311456
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.14132558610921E-01 5.13642831174609E-01 4.32923370617251E-01
|
|
-7.57841030644876E-02 2.55344042498229E+00 4.18677753110658E+00
|
|
3.09119711779484E+00 -2.81969621824793E-01 3.27825106004530E+00
|
|
2.83828159803213E+00 3.70623512169874E+00 -2.20503099529479E-02
|
|
2.28720626203134E-01 -8.56306685270699E-01 6.38434083066677E+00
|
|
-3.00451700793112E-01 1.95681641904571E+00 9.55496910532548E+00
|
|
3.31643290727159E+00 -3.32500139485698E-01 1.02341758343311E+01
|
|
2.99196222011148E+00 3.03919852685939E+00 6.99157868527514E+00
|
|
-3.71451760526517E-01 6.33086085531833E+00 -1.66695756671071E-02
|
|
-3.63609328512294E-01 9.48601418750285E+00 2.69288387302198E+00
|
|
3.01927610802182E+00 6.37853279160952E+00 3.51129178015302E+00
|
|
3.75998508475811E+00 9.47741792704561E+00 3.06624961887086E-01
|
|
-9.63483428282402E-02 7.01456947657158E+00 6.31858444604726E+00
|
|
4.10440937178598E-01 9.58346362367685E+00 1.02987561253195E+01
|
|
3.10217562703514E+00 6.36958060255804E+00 9.02417312575903E+00
|
|
3.68668285951359E+00 9.41306955400162E+00 5.87968377724130E+00
|
|
6.40811775572821E+00 1.02082277655864E-01 9.11930724085186E-02
|
|
6.31684560259794E+00 3.45606791309936E+00 3.01755275307369E+00
|
|
9.71480306819782E+00 -1.14195491589179E-01 3.38066502633119E+00
|
|
9.95581505418046E+00 2.90300596322786E+00 -7.45584324148695E-02
|
|
6.18418135570490E+00 2.78260681669093E-01 6.16599888703137E+00
|
|
6.41805488399115E+00 3.89693940626263E+00 9.78006153146709E+00
|
|
8.84368428731449E+00 3.70442354411222E-01 9.17191180874228E+00
|
|
9.64912850056695E+00 3.55772266222387E+00 6.11328406226384E+00
|
|
7.21032459554834E+00 6.39818142103180E+00 -2.69463747020705E-02
|
|
6.98453288230577E+00 9.25910872899244E+00 2.84720223770744E+00
|
|
9.67476984939017E+00 6.22709459522128E+00 3.33748999730699E+00
|
|
9.37076192097607E+00 1.04469328512776E+01 -7.57541757325738E-01
|
|
6.48249881866378E+00 6.34851293638784E+00 6.64631095488127E+00
|
|
5.85636335282209E+00 9.77781099933245E+00 9.26189870312932E+00
|
|
9.90017504959500E+00 6.79675433829958E+00 9.65094057125617E+00
|
|
9.29830061361034E+00 9.66321246703256E+00 6.05824233766698E+00
|
|
Reduced coordinates (xred)
|
|
1.67160467299705E-02 4.00970203883379E-02 3.37957354111828E-02
|
|
-5.91601116818795E-03 1.99331805228907E-01 3.26836653482169E-01
|
|
2.41311250413336E-01 -2.20116800799995E-02 2.55913431697525E-01
|
|
2.21567650119604E-01 2.89323584832064E-01 -1.72133567158063E-03
|
|
1.78548498206974E-02 -6.68467357744496E-02 4.98387262347133E-01
|
|
-2.34544653234280E-02 1.52756941377495E-01 7.45899227582004E-01
|
|
2.58894059896299E-01 -2.59562950418187E-02 7.98920830158555E-01
|
|
2.33564576121115E-01 2.37252031761076E-01 5.45790685813828E-01
|
|
-2.89970148732644E-02 4.94212400883554E-01 -1.30129396308408E-03
|
|
-2.83848031625522E-02 7.40516330015836E-01 2.10217320298359E-01
|
|
2.35696807808104E-01 4.97933863513624E-01 2.74105525382749E-01
|
|
2.93519522619681E-01 7.39845271432132E-01 2.39363748545735E-02
|
|
-7.52133823795786E-03 5.47585439232754E-01 4.93254055116882E-01
|
|
3.20406664464167E-02 7.48123624018489E-01 8.03962226800899E-01
|
|
2.42168276895796E-01 4.97235019715694E-01 7.04463163603359E-01
|
|
2.87797256792630E-01 7.34821979235099E-01 4.58991707825238E-01
|
|
5.00243384522109E-01 7.96895219795974E-03 7.11889714352214E-03
|
|
4.93118314020136E-01 2.69794528735313E-01 2.35562275805909E-01
|
|
7.58376508056036E-01 -8.91455828174696E-03 2.63908276840842E-01
|
|
7.77190870740083E-01 2.26620293772666E-01 -5.82033039928723E-03
|
|
4.82762010593669E-01 2.17221453293593E-02 4.81342614132035E-01
|
|
5.01019116626944E-01 3.04210726484202E-01 7.63470845547782E-01
|
|
6.90373480664675E-01 2.89182165816723E-02 7.15996237997056E-01
|
|
7.53249687788209E-01 2.77730106340661E-01 4.77227483392962E-01
|
|
5.62866869285585E-01 4.99467714366261E-01 -2.10354213130917E-03
|
|
5.45240662162823E-01 7.22803179468575E-01 2.22264031046639E-01
|
|
7.55251354363011E-01 4.86111990259272E-01 2.60537860835831E-01
|
|
7.31519275642160E-01 8.15529496586855E-01 -5.91367492057563E-02
|
|
5.06049868748148E-01 4.95590393160643E-01 5.18837701395883E-01
|
|
4.57171221922099E-01 7.63295159979114E-01 7.23020976044444E-01
|
|
7.72847388727166E-01 5.30581915558125E-01 7.53391145297125E-01
|
|
7.25862655238903E-01 7.54349138722292E-01 4.72930705516548E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41260E-01 5.30368E-02 (free atoms)
|
|
1.03468250465328E-02 -1.13037855739947E-01 1.17557281104935E-02
|
|
8.56854203879008E-02 9.01853146512813E-02 -1.05329194840764E-01
|
|
4.85538881101135E-02 5.11053378806283E-02 -2.51103295206721E-02
|
|
6.53050335574200E-02 -2.16038023958667E-02 -5.94921381593245E-03
|
|
-1.53417403794374E-02 -2.12538789508256E-02 4.10185580186712E-02
|
|
4.00706200058860E-02 9.25383835754544E-02 -4.67795809815273E-02
|
|
-3.93504470736515E-02 1.21914780894446E-01 -6.24270861328735E-02
|
|
2.69187198924341E-02 -4.38466861983628E-02 -5.54838371048375E-02
|
|
3.60410405512892E-02 -6.61269529209740E-03 2.48641259538658E-02
|
|
3.29391224755597E-02 1.72202054316261E-02 1.25074698518609E-02
|
|
9.29480774660910E-04 -6.51006908381927E-02 -6.24849578903296E-02
|
|
-5.41513192750983E-02 -4.58623376858628E-02 -7.95416349961954E-03
|
|
-4.53081982171384E-03 -2.00145255765818E-02 1.74057943011308E-02
|
|
-2.82939362988779E-02 1.36213816812750E-02 -4.68448943224512E-02
|
|
-3.75780299588540E-02 5.70215156752577E-02 1.04526341587701E-01
|
|
-3.18251223068014E-02 4.76134298754294E-02 3.16851532410045E-02
|
|
-2.20104350881101E-02 5.60315480777801E-02 3.91726064265628E-02
|
|
-7.61322073839939E-03 -3.19198529111433E-02 1.70157017692652E-02
|
|
-5.31157606001048E-02 4.12969791564632E-02 -3.96596588148685E-02
|
|
-9.47008880410592E-02 4.15972578968263E-02 2.11627466258967E-02
|
|
-2.85959198561117E-03 -1.43307267328201E-02 -1.82694538325207E-02
|
|
-1.16020807246711E-03 -1.14651277974747E-01 4.13937063584049E-03
|
|
4.64410884739819E-03 -1.47217767952169E-02 -8.91574230745983E-03
|
|
-7.93399463578503E-02 -5.92002742825484E-02 1.41259956407936E-01
|
|
-5.22209922623050E-02 1.89964129298792E-02 4.15985289885832E-04
|
|
-6.07589658826272E-02 6.57482075993504E-02 2.08362484419204E-02
|
|
3.75987970363266E-02 8.70888630908802E-03 -4.15042932824527E-02
|
|
6.24940962075595E-02 -7.62999930691821E-02 5.91394662634938E-02
|
|
1.82064551120730E-02 1.09995575496335E-02 -8.35220348513259E-02
|
|
1.22732430592597E-01 -5.62778378620574E-02 3.51652757347867E-02
|
|
-2.57574688351474E-02 -2.44572332154872E-02 -7.06538946808223E-02
|
|
1.81428543803652E-02 -5.40775366347974E-03 9.88178072181419E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.32542828846085E-01 1.44801493202873E+00 -1.50590877095422E-01
|
|
-1.09763023516901E+00 -1.15527388068291E+00 1.34926698591019E+00
|
|
-6.21975306690554E-01 -6.54659378250848E-01 3.21663321159810E-01
|
|
-8.36557479870550E-01 2.76744708691053E-01 7.62094289820947E-02
|
|
1.96527694260593E-01 2.72262189360076E-01 -5.25447728219179E-01
|
|
-5.13304642275400E-01 -1.18541669360157E+00 5.99246432373364E-01
|
|
5.04079227013475E-01 -1.56172834325786E+00 7.99690973362110E-01
|
|
-3.44828801822081E-01 5.61676050201027E-01 7.10747953312969E-01
|
|
-4.61685729462014E-01 8.47086266917677E-02 -3.18509453469021E-01
|
|
-4.21950158911919E-01 -2.20590831579130E-01 -1.60220688802338E-01
|
|
-1.19066487234063E-02 8.33939849637248E-01 8.00432310575122E-01
|
|
6.93678399914009E-01 5.87496545755903E-01 1.01892834430126E-01
|
|
5.80398019161543E-02 2.56386072636013E-01 -2.22968224997486E-01
|
|
3.62445323988625E-01 -1.74489899337133E-01 6.00083096270600E-01
|
|
4.81374563772920E-01 -7.30445615800051E-01 -1.33898243573845E+00
|
|
4.07679816750126E-01 -6.09928036704250E-01 -4.05886813017267E-01
|
|
2.81953673478690E-01 -7.17764130876363E-01 -5.01801088324269E-01
|
|
9.75253576588962E-02 4.08893315791745E-01 -2.17971139664287E-01
|
|
6.80412893287343E-01 -5.29014302994293E-01 5.08040229418466E-01
|
|
1.21311837580597E+00 -5.32860873658345E-01 -2.71094784277736E-01
|
|
3.66313733356791E-02 1.83576609447426E-01 2.34031703594590E-01
|
|
1.48622654083037E-02 1.46868287085650E+00 -5.30253378451167E-02
|
|
-5.94910343351708E-02 1.88585960746728E-01 1.14210658958560E-01
|
|
1.01634471284406E+00 7.58355513559445E-01 -1.80954004158566E+00
|
|
6.68950910880127E-01 -2.43344049631752E-01 -5.32877156343751E-03
|
|
7.78322352956454E-01 -8.42234539347679E-01 -2.66912342541000E-01
|
|
-4.81640590035344E-01 -1.11560833619418E-01 5.31669996948219E-01
|
|
-8.00549372418838E-01 9.77402911216223E-01 -7.57576562835355E-01
|
|
-2.33224689985655E-01 -1.40904332210805E-01 1.06991726644548E+00
|
|
-1.57220243589116E+00 7.20919103012955E-01 -4.50467182162618E-01
|
|
3.29953175778239E-01 3.13297157490391E-01 9.05076390861334E-01
|
|
-2.32409964612478E-01 6.92733244291755E-02 -1.26585611046440E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.71659E-04 4.30246E-04 (free atoms)
|
|
-7.68888552746892E-04 8.70161752372380E-04 -2.00380648444015E-04
|
|
-6.75317058946003E-04 1.15781269990545E-04 -6.57455153613500E-05
|
|
3.11721233005799E-05 -2.40059163721143E-04 4.33552976141571E-04
|
|
-1.20053680372095E-04 -1.56983689660600E-04 -5.52738095113252E-04
|
|
-1.15967016740397E-04 6.86637642366887E-04 5.15991702982266E-06
|
|
2.97162276217509E-04 3.79791742185442E-04 2.13225229690415E-04
|
|
-1.12242152801619E-05 1.30534766290290E-04 -5.81050051364564E-04
|
|
-1.78937475200957E-04 -6.49476146173443E-04 -8.68910188264012E-05
|
|
-2.00801470051263E-05 -2.44728482556612E-04 -4.71837716080370E-04
|
|
-2.07927582795337E-04 -5.28410115715730E-04 -1.26402565977213E-04
|
|
-2.27935342890900E-04 3.14069484705810E-04 -5.01218237523128E-05
|
|
-5.79513128401311E-04 3.40371813206601E-04 6.64976100408711E-04
|
|
-8.64156969354833E-05 -1.88540103267166E-04 7.10718467533440E-04
|
|
-4.54578249219258E-04 -6.25781859590166E-04 8.20393028750024E-05
|
|
-4.77549701932342E-04 -5.05336757530303E-04 8.03929007436722E-04
|
|
-4.28462109663719E-05 1.24732212342103E-04 -4.29418087401481E-04
|
|
4.64772897911523E-04 -4.75781140310983E-05 -2.69030388000690E-04
|
|
2.72849028656432E-05 -2.97351789536115E-04 -3.92342105485188E-04
|
|
4.95472876667960E-04 6.41698776206984E-06 1.85803114785672E-04
|
|
4.72779904004830E-04 -4.46704986000055E-04 -9.52961905714152E-05
|
|
-4.07774455847403E-04 -2.83495323553204E-05 -1.76399803030444E-04
|
|
1.26193281257723E-04 6.78805792283191E-04 -5.05822346397848E-04
|
|
-2.93891562505470E-05 -4.83544849886039E-04 5.89481153520402E-04
|
|
-5.15991886968874E-05 -8.37365299660208E-06 -9.67331140701411E-04
|
|
3.74147865378560E-05 5.37608778727758E-04 6.08779492002322E-04
|
|
9.71658675374652E-04 4.36398787231592E-04 -5.62063357833479E-04
|
|
5.67931850473113E-04 3.90790182841375E-05 2.76040277091789E-04
|
|
5.11705060450204E-05 -1.71839078587068E-04 5.94931709413611E-04
|
|
6.29894073777356E-04 5.58795498890729E-04 4.43694687685029E-04
|
|
1.59747250136374E-04 -7.23091689896234E-04 5.39454610046259E-04
|
|
6.65978920677618E-04 3.76654383606955E-04 -7.39263626538212E-05
|
|
-5.42637465020284E-04 -2.49689918742793E-04 -5.44988828665515E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15464622986437E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.12511E-02
|
|
Relative =-2.97069E-04
|
|
|
|
--- Iteration: (20/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 20, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.564031419872 -7.156E+01 2.691E-07 9.769E-01
|
|
ETOT 2 -71.563874288568 1.571E-04 5.171E-11 1.051E+00
|
|
ETOT 3 -71.566376814112 -2.503E-03 9.890E-10 7.445E-04
|
|
|
|
At SCF step 3 vres2 = 7.45E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.14712476E-03 sigma(3 2)= 7.24227430E-05
|
|
sigma(2 2)= -4.08149549E-03 sigma(3 1)= -1.55222329E-04
|
|
sigma(3 3)= -4.17515745E-03 sigma(2 1)= 2.36057518E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 20, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.503E-03, res2: 7.445E-04, residm: 9.890E-10, diffor: null, }
|
|
etotal : -7.15663768E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10469609E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.14712476E-03, 2.36057518E-04, -1.55222329E-04, ]
|
|
- [ 2.36057518E-04, -4.08149549E-03, 7.24227430E-05, ]
|
|
- [ -1.55222329E-04, 7.24227430E-05, -4.17515745E-03, ]
|
|
pressure_GPa: 1.2164E+02
|
|
xred :
|
|
- [ 1.0884E-02, 4.4256E-02, 3.2416E-02, Al]
|
|
- [ -9.2076E-03, 2.0228E-01, 3.2395E-01, Al]
|
|
- [ 2.4286E-01, -2.2750E-02, 2.5877E-01, Al]
|
|
- [ 2.2214E-01, 2.8763E-01, -6.0718E-03, Al]
|
|
- [ 1.6674E-02, -6.2093E-02, 4.9936E-01, Al]
|
|
- [ -2.0147E-02, 1.5773E-01, 7.4653E-01, Al]
|
|
- [ 2.5785E-01, -2.1891E-02, 7.9303E-01, Al]
|
|
- [ 2.3284E-01, 2.3116E-01, 5.4385E-01, Al]
|
|
- [ -2.8328E-02, 4.9227E-01, -4.3438E-03, Al]
|
|
- [ -2.9215E-02, 7.3686E-01, 2.0953E-01, Al]
|
|
- [ 2.3399E-01, 4.9888E-01, 2.7227E-01, Al]
|
|
- [ 2.8788E-01, 7.4125E-01, 2.8809E-02, Al]
|
|
- [ -8.3282E-03, 5.4566E-01, 4.9908E-01, Al]
|
|
- [ 2.7823E-02, 7.4353E-01, 8.0349E-01, Al]
|
|
- [ 2.3761E-01, 4.9483E-01, 7.1316E-01, Al]
|
|
- [ 2.8667E-01, 7.3698E-01, 4.5629E-01, Al]
|
|
- [ 5.0336E-01, 8.9300E-03, 6.0293E-03, Al]
|
|
- [ 4.9314E-01, 2.6674E-01, 2.3299E-01, Al]
|
|
- [ 7.6092E-01, -7.8686E-03, 2.6438E-01, Al]
|
|
- [ 7.7877E-01, 2.2403E-01, -6.0305E-03, Al]
|
|
- [ 4.7945E-01, 2.1207E-02, 4.7946E-01, Al]
|
|
- [ 5.0183E-01, 3.0665E-01, 7.5961E-01, Al]
|
|
- [ 6.9024E-01, 2.4846E-02, 7.2036E-01, Al]
|
|
- [ 7.5115E-01, 2.7638E-01, 4.7302E-01, Al]
|
|
- [ 5.6185E-01, 5.0415E-01, 2.7058E-03, Al]
|
|
- [ 5.5124E-01, 7.2760E-01, 2.1853E-01, Al]
|
|
- [ 7.6047E-01, 4.8660E-01, 2.6176E-01, Al]
|
|
- [ 7.3331E-01, 8.1248E-01, -5.3287E-02, Al]
|
|
- [ 5.1139E-01, 5.0006E-01, 5.2029E-01, Al]
|
|
- [ 4.6141E-01, 7.5646E-01, 7.2790E-01, Al]
|
|
- [ 7.7744E-01, 5.3290E-01, 7.5112E-01, Al]
|
|
- [ 7.2206E-01, 7.5227E-01, 4.7103E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.98803795E-02, -1.43086268E-01, 2.38442568E-02, ]
|
|
- [ 1.04715623E-01, 8.91126118E-02, -1.04828328E-01, ]
|
|
- [ 2.54777736E-02, 6.63726722E-02, -4.75402383E-02, ]
|
|
- [ 6.88335188E-02, -2.35404055E-02, 6.04607204E-03, ]
|
|
- [ -2.05477034E-02, -2.91039010E-02, 3.84075500E-02, ]
|
|
- [ 1.64666032E-02, 9.42862890E-02, -5.58196983E-02, ]
|
|
- [ -2.31915976E-02, 7.93263456E-02, -4.74322198E-02, ]
|
|
- [ 2.68739067E-02, -9.43890901E-03, -5.29615338E-02, ]
|
|
- [ 3.67344021E-02, -1.31031153E-02, 3.46246138E-02, ]
|
|
- [ 3.76489487E-02, 3.23535992E-02, 1.84640113E-02, ]
|
|
- [ 3.07536987E-03, -7.31360456E-02, -5.53466739E-02, ]
|
|
- [ -4.44577804E-02, -3.41414240E-02, -2.23223608E-02, ]
|
|
- [ 6.30645418E-03, -1.62361051E-02, -9.35964286E-04, ]
|
|
- [ -5.96342950E-03, 4.53842732E-02, -4.72188819E-02, ]
|
|
- [ -2.00871136E-02, 4.60010430E-02, 6.95704798E-02, ]
|
|
- [ -2.32984318E-02, 2.69050618E-02, 5.62001120E-02, ]
|
|
- [ -3.88793229E-02, 4.79560064E-02, 3.41406227E-02, ]
|
|
- [ -6.77516270E-03, -1.93509225E-02, 2.09848536E-02, ]
|
|
- [ -5.79129728E-02, 3.32891444E-02, -3.68332263E-02, ]
|
|
- [ -1.22137549E-01, 6.80024666E-02, 1.71551139E-02, ]
|
|
- [ 2.46731353E-02, -1.85359390E-02, -4.04177384E-04, ]
|
|
- [ 8.53082069E-03, -1.12332098E-01, 2.20487285E-02, ]
|
|
- [ 1.20022543E-02, -4.53922537E-03, -2.56075171E-02, ]
|
|
- [ -8.63931342E-02, -6.59079090E-02, 1.60155508E-01, ]
|
|
- [ -4.56215561E-02, -9.50659260E-03, -2.90085019E-02, ]
|
|
- [ -7.79528947E-02, 6.33350982E-02, 2.65953612E-02, ]
|
|
- [ 2.16708216E-02, 7.22466244E-03, -5.08854964E-02, ]
|
|
- [ 6.46452806E-02, -7.05966677E-02, 5.06738277E-02, ]
|
|
- [ -9.10269196E-03, 1.57965111E-03, -8.88276701E-02, ]
|
|
- [ 9.06639361E-02, -3.29886109E-02, 3.39165717E-02, ]
|
|
- [ -5.49218243E-02, -3.58760265E-02, -5.55034604E-02, ]
|
|
- [ 3.90439361E-02, 1.02912403E-02, 1.08648266E-01, ]
|
|
force_length_stats: {min: 1.74430073E-02, max: 1.93539176E-01, mean: 8.42910221E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.45841673
|
|
2 2.00000 1.44048382
|
|
3 2.00000 1.30384474
|
|
4 2.00000 1.19318776
|
|
5 2.00000 1.32662764
|
|
6 2.00000 1.32158122
|
|
7 2.00000 1.31794093
|
|
8 2.00000 1.32106877
|
|
9 2.00000 1.30976468
|
|
10 2.00000 1.30434928
|
|
11 2.00000 1.27272893
|
|
12 2.00000 1.26068088
|
|
13 2.00000 1.26959775
|
|
14 2.00000 1.28571040
|
|
15 2.00000 1.32392825
|
|
16 2.00000 1.41161241
|
|
17 2.00000 1.33250459
|
|
18 2.00000 1.22390915
|
|
19 2.00000 1.40353927
|
|
20 2.00000 1.39700461
|
|
21 2.00000 1.41956368
|
|
22 2.00000 1.33672009
|
|
23 2.00000 1.43313139
|
|
24 2.00000 1.49808757
|
|
25 2.00000 1.35652308
|
|
26 2.00000 1.47807540
|
|
27 2.00000 1.48585921
|
|
28 2.00000 1.36383805
|
|
29 2.00000 1.38717959
|
|
30 2.00000 1.30769943
|
|
31 2.00000 1.34512497
|
|
32 2.00000 1.40483353
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.39428553322594E-01 5.66912965880602E-01 4.15254319486225E-01
|
|
-1.17949316865779E-01 2.59125949380119E+00 4.14982233300720E+00
|
|
3.11097271247432E+00 -2.91432792382704E-01 3.31482920835474E+00
|
|
2.84559037086833E+00 3.68452216742658E+00 -7.77798339575424E-02
|
|
2.13588736695829E-01 -7.95414418796113E-01 6.39683722840638E+00
|
|
-2.58086546010104E-01 2.02056471538882E+00 9.56307673475608E+00
|
|
3.30304985311403E+00 -2.80417451715263E-01 1.01586986102401E+01
|
|
2.98271482920559E+00 2.96117902043353E+00 6.96669102041815E+00
|
|
-3.62878448512727E-01 6.30596247436774E+00 -5.56445647803400E-02
|
|
-3.74248691231506E-01 9.43912342958335E+00 2.68405884050331E+00
|
|
2.99744964302176E+00 6.39060559120664E+00 3.48782893108050E+00
|
|
3.68769266465796E+00 9.49543811634326E+00 3.69041459272315E-01
|
|
-1.06684084593901E-01 6.98993434868758E+00 6.39321516300876E+00
|
|
3.56407779031829E-01 9.52462764983074E+00 1.02927699989871E+01
|
|
3.04379254455956E+00 6.33872756867383E+00 9.13554884606753E+00
|
|
3.67218121256909E+00 9.44065621025147E+00 5.84512590601325E+00
|
|
6.44801423206283E+00 1.14393898306049E-01 7.72351844668514E-02
|
|
6.31716053643879E+00 3.41687740277861E+00 2.98456924018458E+00
|
|
9.74733512852782E+00 -1.00797341530343E-01 3.38672808050882E+00
|
|
9.97605316073927E+00 2.86985492452458E+00 -7.72512045614806E-02
|
|
6.14174243103238E+00 2.71667983169528E-01 6.14189191860584E+00
|
|
6.42838944101737E+00 3.92814852366226E+00 9.73063194401274E+00
|
|
8.84195726510382E+00 3.18271101009037E-01 9.22785721419940E+00
|
|
9.62223230558189E+00 3.54037524339954E+00 6.05940432045726E+00
|
|
7.19735489206308E+00 6.45815982834912E+00 3.46611787979154E-02
|
|
7.06135220847413E+00 9.32051594275353E+00 2.79939813736233E+00
|
|
9.74163736869667E+00 6.23328745077859E+00 3.35313656699080E+00
|
|
9.39364528525175E+00 1.04078822713886E+01 -6.82606116211180E-01
|
|
6.55085170469333E+00 6.40577185438094E+00 6.66485302632196E+00
|
|
5.91067464918642E+00 9.69029395256419E+00 9.32439621548874E+00
|
|
9.95900802757881E+00 6.82650242122104E+00 9.62185982766977E+00
|
|
9.24956955124498E+00 9.63654545426370E+00 6.03386026484212E+00
|
|
Reduced coordinates (xred)
|
|
1.08843523280713E-02 4.42555008493834E-02 3.24164183829996E-02
|
|
-9.20759694502570E-03 2.02284113489554E-01 3.23951782436159E-01
|
|
2.42855012683398E-01 -2.27504131446295E-02 2.58768868724024E-01
|
|
2.22138202253578E-01 2.87628584498562E-01 -6.07180592955054E-03
|
|
1.66735938091982E-02 -6.20932411238183E-02 4.99362781296360E-01
|
|
-2.01472713512962E-02 1.57733389179455E-01 7.46532141667141E-01
|
|
2.57849324989385E-01 -2.18905114531821E-02 7.93028775194384E-01
|
|
2.32842687681936E-01 2.31161516036966E-01 5.43847854833579E-01
|
|
-2.83277477371372E-02 4.92268733362041E-01 -4.34383800002654E-03
|
|
-2.92153545067530E-02 7.36855849303931E-01 2.09528402849595E-01
|
|
2.33992946371722E-01 4.98876314692166E-01 2.72273921239696E-01
|
|
2.87876086234033E-01 7.41251999714540E-01 2.88088570860512E-02
|
|
-8.32818771224831E-03 5.45662322301919E-01 4.99080028337920E-01
|
|
2.78226213139601E-02 7.43530651821291E-01 8.03494925760120E-01
|
|
2.37610659216203E-01 4.94826508093195E-01 7.13157599224632E-01
|
|
2.86665200044426E-01 7.36975504313152E-01 4.56293981734056E-01
|
|
5.03357863549011E-01 8.93004670617092E-03 6.02928840490643E-03
|
|
4.93142899019422E-01 2.66735160248135E-01 2.32987450443761E-01
|
|
7.60916091219970E-01 -7.86864492820786E-03 2.64381583177894E-01
|
|
7.78770738543269E-01 2.24032390673269E-01 -6.03053899777366E-03
|
|
4.79449057847961E-01 2.12074928313449E-02 4.79460727447763E-01
|
|
5.01825873615720E-01 3.06647035414696E-01 7.59612173615358E-01
|
|
6.90238662381251E-01 2.48455192044525E-02 7.20363560827432E-01
|
|
7.51150062886954E-01 2.76375897220885E-01 4.73021414555602E-01
|
|
5.61854402190716E-01 5.04149869504224E-01 2.70579069460698E-03
|
|
5.51237487000322E-01 7.27596872970611E-01 2.18532251160213E-01
|
|
7.60471301225345E-01 4.86595429412849E-01 2.61759294847057E-01
|
|
7.33305642876795E-01 8.12481051630649E-01 -5.32869723818251E-02
|
|
5.11385769296903E-01 5.00060254050035E-01 5.20285169892425E-01
|
|
4.61410979639845E-01 7.56463228147087E-01 7.27899782629878E-01
|
|
7.77440127055333E-01 5.32904170274867E-01 7.51120985766570E-01
|
|
7.22058512977750E-01 7.52267404704426E-01 4.71027343079011E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60156E-01 5.39668E-02 (free atoms)
|
|
4.98803795428621E-02 -1.43086267725925E-01 2.38442567782773E-02
|
|
1.04715623494112E-01 8.91126117789190E-02 -1.04828328314008E-01
|
|
2.54777735763013E-02 6.63726722436243E-02 -4.75402383058922E-02
|
|
6.88335188227214E-02 -2.35404055237944E-02 6.04607204080208E-03
|
|
-2.05477034213435E-02 -2.91039009595917E-02 3.84075499789423E-02
|
|
1.64666031536724E-02 9.42862889804826E-02 -5.58196982955970E-02
|
|
-2.31915975934243E-02 7.93263456268734E-02 -4.74322197846834E-02
|
|
2.68739066663116E-02 -9.43890900779349E-03 -5.29615337843917E-02
|
|
3.67344020644837E-02 -1.31031153197599E-02 3.46246137586235E-02
|
|
3.76489486677783E-02 3.23535992389279E-02 1.84640113105425E-02
|
|
3.07536987285570E-03 -7.31360455813560E-02 -5.53466738967602E-02
|
|
-4.44577804189848E-02 -3.41414240370845E-02 -2.23223608490297E-02
|
|
6.30645418002772E-03 -1.62361051032260E-02 -9.35964285904864E-04
|
|
-5.96342949777197E-03 4.53842732177634E-02 -4.72188818787981E-02
|
|
-2.00871135979498E-02 4.60010429640674E-02 6.95704797715148E-02
|
|
-2.32984318080722E-02 2.69050618343851E-02 5.62001120383256E-02
|
|
-3.88793229470345E-02 4.79560064116958E-02 3.41406226584961E-02
|
|
-6.77516269668753E-03 -1.93509225319969E-02 2.09848536095192E-02
|
|
-5.79129728061649E-02 3.32891443858953E-02 -3.68332263314376E-02
|
|
-1.22137548754063E-01 6.80024665981042E-02 1.71551139460169E-02
|
|
2.46731353257405E-02 -1.85359390480868E-02 -4.04177384011357E-04
|
|
8.53082069194970E-03 -1.12332098347598E-01 2.20487284720135E-02
|
|
1.20022542850727E-02 -4.53922537366399E-03 -2.56075170935345E-02
|
|
-8.63931342286755E-02 -6.59079090098046E-02 1.60155507716303E-01
|
|
-4.56215561354283E-02 -9.50659259556732E-03 -2.90085019437169E-02
|
|
-7.79528946743632E-02 6.33350982421384E-02 2.65953612287611E-02
|
|
2.16708216019832E-02 7.22466244208530E-03 -5.08854963733936E-02
|
|
6.46452806106231E-02 -7.05966677389410E-02 5.06738276593624E-02
|
|
-9.10269196002251E-03 1.57965110987044E-03 -8.88276701346171E-02
|
|
9.06639361440554E-02 -3.29886109062023E-02 3.39165717242707E-02
|
|
-5.49218242855056E-02 -3.58760265460667E-02 -5.55034604029234E-02
|
|
3.90439361249413E-02 1.02912402816259E-02 1.08648266366929E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.38967661944063E-01 1.83293508956910E+00 -3.05444929329732E-01
|
|
-1.34140713695957E+00 -1.14153255688795E+00 1.34285088570244E+00
|
|
-3.26370279512419E-01 -8.50233931440827E-01 6.08990452698479E-01
|
|
-8.81757376119061E-01 3.01552594759806E-01 -7.74501828426746E-02
|
|
2.63216080827410E-01 3.72820971292370E-01 -4.92000715230251E-01
|
|
-2.10937186398544E-01 -1.20780736183998E+00 7.15050335166598E-01
|
|
2.97084365171765E-01 -1.01617048748025E+00 6.07606735441794E-01
|
|
-3.44254744395452E-01 1.20912424389835E-01 6.78437247778057E-01
|
|
-4.70567690446037E-01 1.67850907246125E-01 -4.43541302247967E-01
|
|
-4.82283032434240E-01 -4.14449606250667E-01 -2.36523984888050E-01
|
|
-3.93954880712815E-02 9.36872743897170E-01 7.08990892617498E-01
|
|
5.69504167167195E-01 4.37351641915052E-01 2.85949442476070E-01
|
|
-8.07856780461551E-02 2.07984506372325E-01 1.19897025024413E-02
|
|
7.63915318664590E-02 -5.81372539919550E-01 6.04873876867404E-01
|
|
2.57315925189738E-01 -5.89273360369704E-01 -8.91197845873104E-01
|
|
2.98452911461405E-01 -3.44653842098473E-01 -7.19923435210951E-01
|
|
4.98044126951512E-01 -6.14316442133823E-01 -4.37341376255335E-01
|
|
8.67898341445672E-02 2.47885317634880E-01 -2.68815974737940E-01
|
|
7.41865181646972E-01 -4.26433939583318E-01 4.71833629305716E-01
|
|
1.56458199953955E+00 -8.71111597121715E-01 -2.19757009648476E-01
|
|
-3.16062863522735E-01 2.37445379205992E-01 5.17751228918548E-03
|
|
-1.09279813063876E-01 1.43897417983273E+00 -2.82444211726493E-01
|
|
-1.53748877391781E-01 5.81474770366357E-02 3.28032293968176E-01
|
|
1.10669604946933E+00 8.44280314415597E-01 -2.05159205384584E+00
|
|
5.84412134094837E-01 1.21779451149217E-01 3.71598909899013E-01
|
|
9.98576580778592E-01 -8.11322608481793E-01 -3.40686577340429E-01
|
|
-2.77603224721405E-01 -9.25479258831127E-02 6.51843208543172E-01
|
|
-8.28106044622083E-01 9.04343313735834E-01 -6.49131732316432E-01
|
|
1.16605484007888E-01 -2.02353307174403E-02 1.13788245442444E+00
|
|
-1.16140502200535E+00 4.22584105708452E-01 -4.34471283787907E-01
|
|
7.03548569097326E-01 4.59571900055114E-01 7.10999327761448E-01
|
|
-5.00152821760498E-01 -1.31830788007628E-01 -1.39178429216036E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.02831E-03 4.30246E-04 (free atoms)
|
|
-7.72204544309458E-04 6.58962512872211E-04 -1.92185011897562E-04
|
|
-5.17709019408684E-04 2.93107180040717E-04 -2.68775419077017E-04
|
|
1.51834688279234E-04 -1.48866295372809E-04 3.98651211494196E-04
|
|
7.56468054992996E-06 -1.99213630573312E-04 -5.62056354799185E-04
|
|
-1.38540077582879E-04 6.42577021441697E-04 8.53490571778403E-05
|
|
3.90828888309881E-04 5.55040005844696E-04 1.30612192323759E-04
|
|
-9.60984628291468E-05 4.05995515498067E-04 -7.05483407964836E-04
|
|
-1.21871596751938E-04 -7.50449294857868E-04 -1.96847351672670E-04
|
|
5.04564035978387E-05 -2.47056734636039E-04 -4.22834293664320E-04
|
|
-1.42234367817480E-04 -4.95698370109264E-04 -1.02792050062359E-04
|
|
-2.23470798723662E-04 1.89818423161206E-04 -1.75144359722668E-04
|
|
-6.81498632148780E-04 2.30729128374679E-04 6.44482183974405E-04
|
|
-1.00726770614309E-04 -2.30634050033160E-04 7.43006848292954E-04
|
|
-5.21855489046161E-04 -6.13788951924538E-04 -1.30048406293805E-05
|
|
-5.56684829864715E-04 -3.72998097868628E-04 1.02830591084007E-03
|
|
-1.15216937996042E-04 2.32431543497973E-04 -3.84794916780895E-04
|
|
4.29303280502109E-04 6.80747482761767E-05 -1.82456537686657E-04
|
|
1.10153841177273E-05 -3.66819544346349E-04 -3.53706187322717E-04
|
|
3.86111576494692E-04 9.42568808643865E-05 1.02469045047855E-04
|
|
3.03407226267712E-04 -3.80613814291058E-04 -4.91473972732341E-05
|
|
-4.29727758756510E-04 -5.25205851089184E-05 -2.27038489840853E-04
|
|
1.06548835945319E-04 4.35707335114783E-04 -5.08171617325541E-04
|
|
-2.23676616354478E-05 -5.16787081497223E-04 5.79496011962979E-04
|
|
-1.92868019330526E-04 -1.16165637134335E-04 -6.94109195990231E-04
|
|
-7.86901984930765E-05 5.91997857201349E-04 6.27654469367156E-04
|
|
8.45449848079875E-04 5.58636861062995E-04 -5.08716753987252E-04
|
|
6.43161259592935E-04 5.42074550572465E-05 2.02062749423966E-04
|
|
1.69227220211048E-04 -3.19896777751264E-04 7.03332336280102E-04
|
|
6.78184391034452E-04 5.72470977860032E-04 2.74656396483800E-04
|
|
4.27877675755086E-04 -8.34531705824649E-04 6.01104331298958E-04
|
|
6.26199690135571E-04 3.28350071892294E-04 -2.24043690417965E-04
|
|
-5.15405883564594E-04 -2.66322946731090E-04 -3.49874867852696E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15663768141118E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.99145E-02
|
|
Relative =-2.78305E-04
|
|
|
|
--- Iteration: (21/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 21, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.587567524254 -7.159E+01 1.032E-07 1.226E+00
|
|
ETOT 2 -71.587290515803 2.770E-04 3.704E-11 1.359E+00
|
|
ETOT 3 -71.590545133191 -3.255E-03 1.526E-09 8.892E-04
|
|
|
|
At SCF step 3 vres2 = 8.89E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.09755166E-03 sigma(3 2)= 1.10039559E-04
|
|
sigma(2 2)= -4.08714296E-03 sigma(3 1)= -1.01499680E-04
|
|
sigma(3 3)= -4.16372849E-03 sigma(2 1)= 1.97874560E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 21, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.255E-03, res2: 8.892E-04, residm: 1.526E-09, diffor: null, }
|
|
etotal : -7.15905451E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.09936595E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.09755166E-03, 1.97874560E-04, -1.01499680E-04, ]
|
|
- [ 1.97874560E-04, -4.08714296E-03, 1.10039559E-04, ]
|
|
- [ -1.01499680E-04, 1.10039559E-04, -4.16372849E-03, ]
|
|
pressure_GPa: 1.2110E+02
|
|
xred :
|
|
- [ 5.9695E-03, 4.6083E-02, 3.1442E-02, Al]
|
|
- [ -1.0787E-02, 2.0656E-01, 3.1950E-01, Al]
|
|
- [ 2.4476E-01, -2.2436E-02, 2.6081E-01, Al]
|
|
- [ 2.2377E-01, 2.8561E-01, -1.0224E-02, Al]
|
|
- [ 1.5200E-02, -5.7907E-02, 5.0091E-01, Al]
|
|
- [ -1.6662E-02, 1.6406E-01, 7.4628E-01, Al]
|
|
- [ 2.5647E-01, -1.6684E-02, 7.8654E-01, Al]
|
|
- [ 2.3256E-01, 2.2507E-01, 5.4113E-01, Al]
|
|
- [ -2.7101E-02, 4.9017E-01, -6.7739E-03, Al]
|
|
- [ -2.9439E-02, 7.3379E-01, 2.0914E-01, Al]
|
|
- [ 2.3238E-01, 4.9866E-01, 2.6962E-01, Al]
|
|
- [ 2.8167E-01, 7.4209E-01, 3.3217E-02, Al]
|
|
- [ -9.0175E-03, 5.4353E-01, 5.0475E-01, Al]
|
|
- [ 2.3612E-02, 7.3975E-01, 8.0230E-01, Al]
|
|
- [ 2.3285E-01, 4.9319E-01, 7.2273E-01, Al]
|
|
- [ 2.8520E-01, 7.3950E-01, 4.5454E-01, Al]
|
|
- [ 5.0579E-01, 1.0616E-02, 5.4981E-03, Al]
|
|
- [ 4.9306E-01, 2.6345E-01, 2.3080E-01, Al]
|
|
- [ 7.6249E-01, -6.3284E-03, 2.6427E-01, Al]
|
|
- [ 7.7841E-01, 2.2257E-01, -5.9682E-03, Al]
|
|
- [ 4.7660E-01, 2.0416E-02, 4.7762E-01, Al]
|
|
- [ 5.0275E-01, 3.0727E-01, 7.5619E-01, Al]
|
|
- [ 6.9029E-01, 2.0799E-02, 7.2423E-01, Al]
|
|
- [ 7.4775E-01, 2.7403E-01, 4.7141E-01, Al]
|
|
- [ 5.6015E-01, 5.0857E-01, 6.9482E-03, Al]
|
|
- [ 5.5588E-01, 7.3326E-01, 2.1530E-01, Al]
|
|
- [ 7.6591E-01, 4.8718E-01, 2.6216E-01, Al]
|
|
- [ 7.3606E-01, 8.0840E-01, -4.6786E-02, Al]
|
|
- [ 5.1645E-01, 5.0445E-01, 5.2031E-01, Al]
|
|
- [ 4.6696E-01, 7.4928E-01, 7.3319E-01, Al]
|
|
- [ 7.8107E-01, 5.3461E-01, 7.4804E-01, Al]
|
|
- [ 7.1895E-01, 7.5040E-01, 4.7086E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 7.85134072E-02, -1.59397753E-01, 2.42283030E-02, ]
|
|
- [ 1.07465080E-01, 8.57015205E-02, -9.51328781E-02, ]
|
|
- [ 5.06991163E-03, 7.69657930E-02, -6.51186239E-02, ]
|
|
- [ 6.90076723E-02, -2.94287157E-02, 1.99044350E-02, ]
|
|
- [ -2.54760139E-02, -3.08045019E-02, 3.13184078E-02, ]
|
|
- [ -8.27903620E-03, 9.52005968E-02, -5.40258461E-02, ]
|
|
- [ -2.97625245E-03, 3.53197765E-02, -2.96112100E-02, ]
|
|
- [ 2.54235877E-02, 2.64739255E-02, -5.06441012E-02, ]
|
|
- [ 3.51799574E-02, -1.85685601E-02, 4.06233556E-02, ]
|
|
- [ 4.15215781E-02, 4.64984733E-02, 2.53232785E-02, ]
|
|
- [ 5.40520026E-03, -7.43732897E-02, -4.29205876E-02, ]
|
|
- [ -3.24822419E-02, -2.29127587E-02, -3.68324962E-02, ]
|
|
- [ 1.99429987E-02, -1.50605357E-02, -2.25652344E-02, ]
|
|
- [ 1.45414415E-02, 7.44805463E-02, -4.60108425E-02, ]
|
|
- [ -1.51863505E-03, 3.48651374E-02, 3.60886038E-02, ]
|
|
- [ -1.72181257E-02, 2.86083761E-03, 7.23573093E-02, ]
|
|
- [ -5.08489076E-02, 3.45055174E-02, 2.58550034E-02, ]
|
|
- [ -6.17244519E-03, -6.30945865E-03, 2.43328140E-02, ]
|
|
- [ -5.70852946E-02, 2.48330293E-02, -3.05587218E-02, ]
|
|
- [ -1.35807865E-01, 8.68273086E-02, 1.13012985E-02, ]
|
|
- [ 5.11806888E-02, -2.23844286E-02, 1.54462562E-02, ]
|
|
- [ 1.25819850E-02, -1.03916917E-01, 3.22147832E-02, ]
|
|
- [ 2.18350929E-02, 9.34742807E-04, -3.61132235E-02, ]
|
|
- [ -7.91956081E-02, -6.72709131E-02, 1.60665866E-01, ]
|
|
- [ -4.25139748E-02, -3.41552164E-02, -4.97668398E-02, ]
|
|
- [ -9.25742473E-02, 5.68764322E-02, 3.75021317E-02, ]
|
|
- [ 3.75609555E-03, 1.71209863E-03, -5.15620551E-02, ]
|
|
- [ 6.24998225E-02, -5.85573576E-02, 3.61272485E-02, ]
|
|
- [ -3.48979282E-02, -1.31070655E-02, -8.98041664E-02, ]
|
|
- [ 5.77861477E-02, -8.07865723E-03, 3.34263751E-02, ]
|
|
- [ -8.19973657E-02, -4.79111245E-02, -3.48943607E-02, ]
|
|
- [ 5.73332744E-02, 2.81815177E-02, 1.08845718E-01, ]
|
|
force_length_stats: {min: 2.58842459E-02, max: 1.91339595E-01, mean: 8.61125638E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.40889967
|
|
2 2.00000 1.42179652
|
|
3 2.00000 1.34427387
|
|
4 2.00000 1.25166444
|
|
5 2.00000 1.30138330
|
|
6 2.00000 1.35654772
|
|
7 2.00000 1.29384075
|
|
8 2.00000 1.34699513
|
|
9 2.00000 1.32589490
|
|
10 2.00000 1.30836169
|
|
11 2.00000 1.28868930
|
|
12 2.00000 1.28720487
|
|
13 2.00000 1.32879917
|
|
14 2.00000 1.34233087
|
|
15 2.00000 1.32100471
|
|
16 2.00000 1.39389369
|
|
17 2.00000 1.35165670
|
|
18 2.00000 1.19515336
|
|
19 2.00000 1.39653972
|
|
20 2.00000 1.39981169
|
|
21 2.00000 1.42890940
|
|
22 2.00000 1.30505569
|
|
23 2.00000 1.37719893
|
|
24 2.00000 1.44763381
|
|
25 2.00000 1.36839884
|
|
26 2.00000 1.44378829
|
|
27 2.00000 1.46538445
|
|
28 2.00000 1.41339498
|
|
29 2.00000 1.41593605
|
|
30 2.00000 1.32603259
|
|
31 2.00000 1.38733496
|
|
32 2.00000 1.42358309
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
7.64692076161944E-02 5.90324511281831E-01 4.02770206900838E-01
|
|
-1.38187270428628E-01 2.64598466323412E+00 4.09280022866367E+00
|
|
3.13536855618656E+00 -2.87408457483207E-01 3.34103759720968E+00
|
|
2.86647923341815E+00 3.65862218522783E+00 -1.30975029869074E-01
|
|
1.94711194856885E-01 -7.41786658433298E-01 6.41671067533487E+00
|
|
-2.13439292744484E-01 2.10163584168711E+00 9.55983776767092E+00
|
|
3.28535123689652E+00 -2.13723552975221E-01 1.00755398569865E+01
|
|
2.97905733347512E+00 2.88313014668506E+00 6.93181307341200E+00
|
|
-3.47169048666690E-01 6.27903840584334E+00 -8.67735005665373E-02
|
|
-3.77112010178133E-01 9.39981331666138E+00 2.67913322255201E+00
|
|
2.97675710235064E+00 6.38777735401665E+00 3.45386530414656E+00
|
|
3.60823726458937E+00 9.50620747471570E+00 4.25512236027173E-01
|
|
-1.15513731899484E-01 6.96264124775837E+00 6.46588282924445E+00
|
|
3.02468892088465E-01 9.47626032201446E+00 1.02774912519296E+01
|
|
2.98278511649898E+00 6.31780049492263E+00 9.25817537116666E+00
|
|
3.65336927620588E+00 9.47296242585114E+00 5.82262009565454E+00
|
|
6.47919256802227E+00 1.35994897322865E-01 7.04312943880258E-02
|
|
6.31611419143889E+00 3.37475291270150E+00 2.95656375916998E+00
|
|
9.76752108083233E+00 -8.10663398279654E-02 3.38528699014028E+00
|
|
9.97140464414396E+00 2.85108076374624E+00 -7.64520333879628E-02
|
|
6.10524353089286E+00 2.61528402468206E-01 6.11827787664243E+00
|
|
6.44018265290165E+00 3.93616921779170E+00 9.68678434412660E+00
|
|
8.84266958121441E+00 2.66434388393753E-01 9.27735446940189E+00
|
|
9.57871346646945E+00 3.51027121322758E+00 6.03880837802405E+00
|
|
7.17557793090878E+00 6.51481132794950E+00 8.90062663125631E-02
|
|
7.12076720503675E+00 9.39311716334657E+00 2.75804583073784E+00
|
|
9.81124377433277E+00 6.24077653267560E+00 3.35824306286877E+00
|
|
9.42890122574655E+00 1.03556546750092E+01 -5.99328333280160E-01
|
|
6.61575909639984E+00 6.46198378795624E+00 6.66520467433096E+00
|
|
5.98180955012250E+00 9.59826795571611E+00 9.39218350343702E+00
|
|
1.00054666779602E+01 6.84837397685965E+00 9.58238067009367E+00
|
|
9.20979976331170E+00 9.61256940365559E+00 6.03176806053046E+00
|
|
Reduced coordinates (xred)
|
|
5.96949317846950E-03 4.60831000220009E-02 3.14418584622043E-02
|
|
-1.07874528047329E-02 2.06556179799697E-01 3.19500408170466E-01
|
|
2.44759450131659E-01 -2.24362574147702E-02 2.60814800718945E-01
|
|
2.23768870680573E-01 2.85606727964702E-01 -1.02244363676092E-02
|
|
1.51999371472978E-02 -5.79068429690318E-02 5.00914182305611E-01
|
|
-1.66619276147138E-02 1.64062126595403E-01 7.46279294900150E-01
|
|
2.56467699991922E-01 -1.66841181089165E-02 7.86537069241727E-01
|
|
2.32557168889549E-01 2.25068707781816E-01 5.41125142342857E-01
|
|
-2.71014089513420E-02 4.90166932540463E-01 -6.77388763204819E-03
|
|
-2.94388766727660E-02 7.33787144157797E-01 2.09143889348322E-01
|
|
2.32377603618317E-01 4.98655531148841E-01 2.69622584242510E-01
|
|
2.81673478890661E-01 7.42092699041038E-01 3.32171925079760E-02
|
|
-9.01746540979576E-03 5.43531713330084E-01 5.04752757942580E-01
|
|
2.36119353699036E-02 7.39754904138521E-01 8.02302205458982E-01
|
|
2.32848174590084E-01 4.93192856746498E-01 7.22730317811605E-01
|
|
2.85196664809202E-01 7.39497457131236E-01 4.54537087873110E-01
|
|
5.05791769556773E-01 1.06163073632213E-02 5.49814944481076E-03
|
|
4.93061217130280E-01 2.63446753528610E-01 2.30801230224042E-01
|
|
7.62491887652797E-01 -6.32836376486849E-03 2.64269085881365E-01
|
|
7.78407856685711E-01 2.22566804351775E-01 -5.96815248930233E-03
|
|
4.76599807251590E-01 2.04159564768311E-02 4.77617320580986E-01
|
|
5.02746499055554E-01 3.07273162981397E-01 7.56189254030180E-01
|
|
6.90294268635005E-01 2.07989374233999E-02 7.24227515175792E-01
|
|
7.47752807686920E-01 2.74025855833535E-01 4.71413612648248E-01
|
|
5.60154405223168E-01 5.08572312876619E-01 6.94818628513373E-03
|
|
5.55875660034094E-01 7.33264415561793E-01 2.15304124179378E-01
|
|
7.65905056544323E-01 4.87180057195597E-01 2.62157928405056E-01
|
|
7.36057863055937E-01 8.08403955894553E-01 -4.67859744949383E-02
|
|
5.16452700733789E-01 5.04448383134757E-01 5.20312620946991E-01
|
|
4.66964055435012E-01 7.49279309579712E-01 7.33191530322952E-01
|
|
7.81066875718985E-01 5.34611551667420E-01 7.48039084316446E-01
|
|
7.18953923755792E-01 7.50395737990288E-01 4.70864017215492E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60666E-01 5.51571E-02 (free atoms)
|
|
7.85134071956629E-02 -1.59397753404862E-01 2.42283030366317E-02
|
|
1.07465080194703E-01 8.57015205485990E-02 -9.51328780796941E-02
|
|
5.06991162897600E-03 7.69657930072904E-02 -6.51186238600741E-02
|
|
6.90076723177825E-02 -2.94287156646875E-02 1.99044349860562E-02
|
|
-2.54760139272982E-02 -3.08045018870703E-02 3.13184077805969E-02
|
|
-8.27903619771987E-03 9.52005968187844E-02 -5.40258460847599E-02
|
|
-2.97625245026961E-03 3.53197764595799E-02 -2.96112100085321E-02
|
|
2.54235876775789E-02 2.64739254999533E-02 -5.06441012461876E-02
|
|
3.51799574337578E-02 -1.85685600762570E-02 4.06233556036806E-02
|
|
4.15215780589197E-02 4.64984733151409E-02 2.53232785287480E-02
|
|
5.40520025621778E-03 -7.43732897405362E-02 -4.29205876187143E-02
|
|
-3.24822418775979E-02 -2.29127587320455E-02 -3.68324961994657E-02
|
|
1.99429987342531E-02 -1.50605357037955E-02 -2.25652344088806E-02
|
|
1.45414415215960E-02 7.44805463321364E-02 -4.60108424678097E-02
|
|
-1.51863504833330E-03 3.48651374235382E-02 3.60886037545009E-02
|
|
-1.72181257088254E-02 2.86083761025798E-03 7.23573092737133E-02
|
|
-5.08489075913491E-02 3.45055174038831E-02 2.58550034020525E-02
|
|
-6.17244518511285E-03 -6.30945864757769E-03 2.43328140041983E-02
|
|
-5.70852946089538E-02 2.48330292676007E-02 -3.05587218168339E-02
|
|
-1.35807865079624E-01 8.68273086116074E-02 1.13012985195036E-02
|
|
5.11806887985448E-02 -2.23844286089707E-02 1.54462562399089E-02
|
|
1.25819849917604E-02 -1.03916916724081E-01 3.22147831572312E-02
|
|
2.18350928609193E-02 9.34742806586887E-04 -3.61132234506039E-02
|
|
-7.91956081166454E-02 -6.72709131265244E-02 1.60665865745025E-01
|
|
-4.25139748492397E-02 -3.41552163625177E-02 -4.97668397718995E-02
|
|
-9.25742473040600E-02 5.68764321711869E-02 3.75021317044999E-02
|
|
3.75609554623129E-03 1.71209863373017E-03 -5.15620551020794E-02
|
|
6.24998224570589E-02 -5.85573576462836E-02 3.61272485145419E-02
|
|
-3.48979281764491E-02 -1.31070655168001E-02 -8.98041664266908E-02
|
|
5.77861477498866E-02 -8.07865723095649E-03 3.34263750991537E-02
|
|
-8.19973657235968E-02 -4.79111245083199E-02 -3.48943606755261E-02
|
|
5.73332744212265E-02 2.81815176714093E-02 1.08845717867709E-01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.00575674617644E+00 2.04188522111628E+00 -3.10364561899252E-01
|
|
-1.37662767729414E+00 -1.09783647822755E+00 1.21865216820088E+00
|
|
-6.49455679671825E-02 -9.85931808423390E-01 8.34169571647549E-01
|
|
-8.83988282390794E-01 3.76981847664647E-01 -2.54975812171380E-01
|
|
3.26347738408690E-01 3.94605669173371E-01 -4.01188803669447E-01
|
|
1.06054453692792E-01 -1.21951964524863E+00 6.92071088345775E-01
|
|
3.81257938879537E-02 -4.52446336447218E-01 3.79319600209296E-01
|
|
-3.25676158149786E-01 -3.39130985654401E-01 6.48750936963663E-01
|
|
-4.50655254726437E-01 2.37863254576852E-01 -5.20385185283149E-01
|
|
-5.31891414934761E-01 -5.95645443166955E-01 -3.24391197953261E-01
|
|
-6.92406152821498E-02 9.52721841576269E-01 5.49812727395730E-01
|
|
4.16097518452029E-01 2.93512439357502E-01 4.71824276315155E-01
|
|
-2.55469813785782E-01 1.92925462365620E-01 2.89060652777761E-01
|
|
-1.86275865891645E-01 -9.54095798514667E-01 5.89398892012643E-01
|
|
1.94537149691496E-02 -4.46622410395524E-01 -4.62295014095156E-01
|
|
2.20564190330053E-01 -3.66473297874048E-02 -9.26897131796268E-01
|
|
6.51374506245182E-01 -4.42015677943743E-01 -3.31202593580292E-01
|
|
7.90690228212956E-02 8.08241652754702E-02 -3.11703347393780E-01
|
|
7.31262623940698E-01 -3.18111104917965E-01 3.91457226473643E-01
|
|
1.73969875166999E+00 -1.11225782331469E+00 -1.44769634034842E-01
|
|
-6.55624623509359E-01 2.86744530480915E-01 -1.97866542433233E-01
|
|
-1.61175227744451E-01 1.33117570323547E+00 -4.12671372244131E-01
|
|
-2.79707539548377E-01 -1.19740553523780E-02 4.62610392402237E-01
|
|
1.01449573997423E+00 8.61740397150778E-01 -2.05812974019377E+00
|
|
5.44604017818760E-01 4.37528321603852E-01 6.37513217478033E-01
|
|
1.18587610796501E+00 -7.28587096112904E-01 -4.80402307134644E-01
|
|
-4.81155839472228E-02 -2.19319834980835E-02 6.60509925857637E-01
|
|
-8.00622725674924E-01 7.50119751448894E-01 -4.62790053471281E-01
|
|
4.47042459940313E-01 1.67901509270209E-01 1.15039137192591E+00
|
|
-7.40240552676047E-01 1.03487599128553E-01 -4.28191865020159E-01
|
|
1.05038625491928E+00 6.13741504951578E-01 4.46996760253489E-01
|
|
-7.34439245335912E-01 -3.61005241370754E-01 -1.39431364588535E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.17979E-03 4.30246E-04 (free atoms)
|
|
-6.93514641046423E-04 3.85598949185841E-04 -1.51825373408319E-04
|
|
-3.13870178532210E-04 4.66965151300233E-04 -4.74283819833853E-04
|
|
2.22778582340233E-04 -2.70058734040322E-05 3.16151842674007E-04
|
|
1.42536066901811E-04 -2.40111796570349E-04 -5.48940664982526E-04
|
|
-1.71532207959329E-04 5.76999916002261E-04 1.63377906012069E-04
|
|
4.38640821048974E-04 7.30462281790116E-04 2.41967216390966E-05
|
|
-1.56792533482129E-04 5.99115652572263E-04 -7.99810940640278E-04
|
|
-6.48760075451770E-05 -7.86638082557553E-04 -3.01540789479463E-04
|
|
1.22608749578914E-04 -2.61263828405505E-04 -3.53110225765529E-04
|
|
-6.78230145938824E-05 -4.34252276803342E-04 -6.91900406397451E-05
|
|
-2.14275832217347E-04 4.61452907257745E-05 -2.89766187888061E-04
|
|
-7.65076634459294E-04 1.44889843107539E-04 5.99052176388464E-04
|
|
-9.65544901380211E-05 -2.61816104131984E-04 7.42374119061330E-04
|
|
-5.44212619191847E-04 -5.40024304807321E-04 -1.07463013397495E-04
|
|
-6.01847706666687E-04 -2.60689146062673E-04 1.17979020191894E-03
|
|
-1.68041966921467E-04 3.02022903314045E-04 -2.87255871977099E-04
|
|
3.57977464421565E-04 1.71211815978425E-04 -1.04430107575562E-04
|
|
-3.72770624676901E-06 -4.09943672351980E-04 -3.07254596278941E-04
|
|
2.65343348745654E-04 1.67173506271387E-04 2.30694246177800E-05
|
|
7.78245297876883E-05 -2.61285918911100E-04 -9.43883483182056E-06
|
|
-3.97693670269042E-04 -8.44435344897158E-05 -2.40515063452270E-04
|
|
1.11575498323112E-04 1.97030539620348E-04 -4.69979708912181E-04
|
|
-5.04072602254679E-06 -5.24225063007796E-04 5.31271609679434E-04
|
|
-3.55417941857137E-04 -2.39556880089184E-04 -3.74376452491085E-04
|
|
-1.75401110346001E-04 5.87753444841259E-04 5.84220835581036E-04
|
|
6.86140781195357E-04 6.75786002680631E-04 -4.49183296266101E-04
|
|
6.87957330666440E-04 6.90007537366482E-05 1.04283842151021E-04
|
|
2.93415664197078E-04 -4.60471052649000E-04 7.97701098202111E-04
|
|
6.71572529792515E-04 5.71899657780521E-04 9.46808626956793E-05
|
|
6.32799611594568E-04 -9.05093697194469E-04 6.56839164527392E-04
|
|
5.30331224123244E-04 2.59942276561641E-04 -3.45879305875906E-04
|
|
-4.45803215221843E-04 -2.55176754032928E-04 -1.32765511452124E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.15905451331909E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.41683E-02
|
|
Relative =-3.37648E-04
|
|
|
|
--- Iteration: (22/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 22, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.622593563152 -7.162E+01 1.356E-07 1.372E+00
|
|
ETOT 2 -71.622282606426 3.110E-04 1.862E-10 1.517E+00
|
|
ETOT 3 -71.625900955298 -3.618E-03 7.612E-10 1.049E-03
|
|
ETOT 4 -71.625904495318 -3.540E-06 2.197E-12 1.213E-05
|
|
|
|
At SCF step 4 vres2 = 1.21E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.04974555E-03 sigma(3 2)= 1.28283427E-04
|
|
sigma(2 2)= -4.07962046E-03 sigma(3 1)= -4.44950438E-05
|
|
sigma(3 3)= -4.13403069E-03 sigma(2 1)= 1.36613074E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 22, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.540E-06, res2: 1.213E-05, residm: 2.197E-12, diffor: null, }
|
|
etotal : -7.16259045E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.09298751E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.04974555E-03, 1.36613074E-04, -4.44950438E-05, ]
|
|
- [ 1.36613074E-04, -4.07962046E-03, 1.28283427E-04, ]
|
|
- [ -4.44950438E-05, 1.28283427E-04, -4.13403069E-03, ]
|
|
pressure_GPa: 1.2027E+02
|
|
xred :
|
|
- [ 2.4337E-03, 4.5376E-02, 3.0875E-02, Al]
|
|
- [ -1.0647E-02, 2.1202E-01, 3.1372E-01, Al]
|
|
- [ 2.4668E-01, -2.0937E-02, 2.6178E-01, Al]
|
|
- [ 2.2642E-01, 2.8319E-01, -1.3933E-02, Al]
|
|
- [ 1.3379E-02, -5.4335E-02, 5.0290E-01, Al]
|
|
- [ -1.3419E-02, 1.7166E-01, 7.4520E-01, Al]
|
|
- [ 2.5508E-01, -1.1099E-02, 7.7980E-01, Al]
|
|
- [ 2.3268E-01, 2.1959E-01, 5.3770E-01, Al]
|
|
- [ -2.5369E-02, 4.8785E-01, -8.4941E-03, Al]
|
|
- [ -2.9010E-02, 7.3154E-01, 2.0917E-01, Al]
|
|
- [ 2.3090E-01, 4.9729E-01, 2.6639E-01, Al]
|
|
- [ 2.7517E-01, 7.4255E-01, 3.6910E-02, Al]
|
|
- [ -9.3747E-03, 5.4124E-01, 5.0989E-01, Al]
|
|
- [ 1.9764E-02, 7.3726E-01, 8.0043E-01, Al]
|
|
- [ 2.2822E-01, 4.9215E-01, 7.3255E-01, Al]
|
|
- [ 2.8351E-01, 7.4198E-01, 4.5396E-01, Al]
|
|
- [ 5.0736E-01, 1.2783E-02, 5.3857E-03, Al]
|
|
- [ 4.9289E-01, 2.6017E-01, 2.2906E-01, Al]
|
|
- [ 7.6313E-01, -4.4527E-03, 2.6369E-01, Al]
|
|
- [ 7.7595E-01, 2.2250E-01, -5.7323E-03, Al]
|
|
- [ 4.7464E-01, 1.9303E-02, 4.7607E-01, Al]
|
|
- [ 5.0383E-01, 3.0627E-01, 7.5338E-01, Al]
|
|
- [ 6.9069E-01, 1.6899E-02, 7.2740E-01, Al]
|
|
- [ 7.4324E-01, 2.7071E-01, 4.7235E-01, Al]
|
|
- [ 5.5785E-01, 5.1232E-01, 1.0280E-02, Al]
|
|
- [ 5.5893E-01, 7.3963E-01, 2.1276E-01, Al]
|
|
- [ 7.7122E-01, 4.8777E-01, 2.6174E-01, Al]
|
|
- [ 7.3969E-01, 8.0355E-01, -3.9936E-02, Al]
|
|
- [ 5.2081E-01, 5.0849E-01, 5.1894E-01, Al]
|
|
- [ 4.7323E-01, 7.4220E-01, 7.3883E-01, Al]
|
|
- [ 7.8330E-01, 5.3552E-01, 7.4452E-01, Al]
|
|
- [ 7.1684E-01, 7.4902E-01, 4.7240E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.00638147E-02, -1.57628049E-01, 1.33563981E-02, ]
|
|
- [ 9.45972633E-02, 7.85956050E-02, -7.78993791E-02, ]
|
|
- [ -1.09357449E-02, 8.08843813E-02, -7.59077232E-02, ]
|
|
- [ 6.62831780E-02, -3.84544166E-02, 3.48213036E-02, ]
|
|
- [ -2.97765873E-02, -2.76672353E-02, 2.10749712E-02, ]
|
|
- [ -3.08928319E-02, 9.37543287E-02, -4.24399636E-02, ]
|
|
- [ 1.56896736E-02, -3.46393559E-03, -1.03617613E-02, ]
|
|
- [ 2.30298455E-02, 5.90241672E-02, -5.00360154E-02, ]
|
|
- [ 3.10206858E-02, -2.11042064E-02, 4.25174078E-02, ]
|
|
- [ 4.40587657E-02, 5.83910880E-02, 3.33392847E-02, ]
|
|
- [ 8.62694285E-03, -6.98013575E-02, -2.76692152E-02, ]
|
|
- [ -1.87882556E-02, -1.33098854E-02, -4.96735583E-02, ]
|
|
- [ 3.42801860E-02, -1.62343419E-02, -4.50715143E-02, ]
|
|
- [ 3.01492947E-02, 9.70034374E-02, -4.31590834E-02, ]
|
|
- [ 1.73536878E-02, 2.72583530E-02, 5.71680919E-03, ]
|
|
- [ -1.39826869E-02, -1.90985884E-02, 7.92012028E-02, ]
|
|
- [ -5.73000305E-02, 1.76531613E-02, 1.47820330E-02, ]
|
|
- [ -5.91816540E-03, 6.54506580E-03, 2.78669524E-02, ]
|
|
- [ -5.06695451E-02, 1.85807527E-02, -2.18548399E-02, ]
|
|
- [ -1.29869971E-01, 9.31736685E-02, 5.35351842E-03, ]
|
|
- [ 7.33661350E-02, -2.57126589E-02, 2.81913369E-02, ]
|
|
- [ 1.14779590E-02, -9.10884520E-02, 3.47354198E-02, ]
|
|
- [ 3.17450603E-02, 2.53211021E-03, -4.04020933E-02, ]
|
|
- [ -5.82184566E-02, -6.31605158E-02, 1.43965680E-01, ]
|
|
- [ -4.18436191E-02, -5.27271877E-02, -5.94265243E-02, ]
|
|
- [ -1.04339539E-01, 4.56884788E-02, 5.27382543E-02, ]
|
|
- [ -1.55192274E-02, -6.78011574E-03, -4.40975794E-02, ]
|
|
- [ 5.66819702E-02, -4.26862108E-02, 1.66708885E-02, ]
|
|
- [ -5.79460968E-02, -3.12519447E-02, -8.67353540E-02, ]
|
|
- [ 2.88720042E-02, 1.36961922E-02, 3.16564666E-02, ]
|
|
- [ -1.03231519E-01, -5.89909287E-02, -1.04198393E-02, ]
|
|
- [ 7.19358105E-02, 4.63792404E-02, 9.91665173E-02, ]
|
|
force_length_stats: {min: 1.91188599E-02, max: 1.82034299E-01, mean: 8.67892111E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.41262561
|
|
2 2.00000 1.41608090
|
|
3 2.00000 1.36576645
|
|
4 2.00000 1.29625437
|
|
5 2.00000 1.27259687
|
|
6 2.00000 1.33825187
|
|
7 2.00000 1.28981801
|
|
8 2.00000 1.35759180
|
|
9 2.00000 1.31749913
|
|
10 2.00000 1.33183035
|
|
11 2.00000 1.24838558
|
|
12 2.00000 1.21016040
|
|
13 2.00000 1.33654319
|
|
14 2.00000 1.34420352
|
|
15 2.00000 1.30166368
|
|
16 2.00000 1.33515215
|
|
17 2.00000 1.37690511
|
|
18 2.00000 1.17711145
|
|
19 2.00000 1.41541026
|
|
20 2.00000 1.38949681
|
|
21 2.00000 1.44276625
|
|
22 2.00000 1.29737274
|
|
23 2.00000 1.32808383
|
|
24 2.00000 1.39928855
|
|
25 2.00000 1.37311601
|
|
26 2.00000 1.48731311
|
|
27 2.00000 1.47118819
|
|
28 2.00000 1.42841188
|
|
29 2.00000 1.39823206
|
|
30 2.00000 1.23247549
|
|
31 2.00000 1.33644358
|
|
32 2.00000 1.45031114
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.11755169908234E-02 5.81272318836850E-01 3.95511295998903E-01
|
|
-1.36393265308177E-01 2.71597156467636E+00 4.01871549944856E+00
|
|
3.15997802765005E+00 -2.68208209401552E-01 3.35344143298718E+00
|
|
2.90041194187493E+00 3.62771307799704E+00 -1.78478819536329E-01
|
|
1.71381892095646E-01 -6.96032206715738E-01 6.44216538101710E+00
|
|
-1.71892935515216E-01 2.19899967896845E+00 9.54595961502987E+00
|
|
3.26763722313673E+00 -1.42177747765086E-01 9.98920085273106E+00
|
|
2.98057523684160E+00 2.81288881641356E+00 6.88799912426540E+00
|
|
-3.24974761514522E-01 6.24929844555661E+00 -1.08809233276701E-01
|
|
-3.71624221795096E-01 9.37103135049494E+00 2.67940436244091E+00
|
|
2.95781359772522E+00 6.37024984012512E+00 3.41247194872064E+00
|
|
3.52490998655651E+00 9.51206912469489E+00 4.72818243510422E-01
|
|
-1.20089483346287E-01 6.93324195407108E+00 6.53169560431211E+00
|
|
2.53179041281642E-01 9.44428126563013E+00 1.02535595363676E+01
|
|
2.92346294015349E+00 6.30448910707195E+00 9.38398473729010E+00
|
|
3.63174577565663E+00 9.50478525181650E+00 5.81523786332159E+00
|
|
6.49924242777425E+00 1.63754735451511E-01 6.89910954516789E-02
|
|
6.31387435084795E+00 3.33274577256865E+00 2.93430986390126E+00
|
|
9.77569633052974E+00 -5.70392553012061E-02 3.37781530534726E+00
|
|
9.93989799988214E+00 2.85018642704787E+00 -7.34312856437334E-02
|
|
6.08011240585433E+00 2.47267283585941E-01 6.09850500807513E+00
|
|
6.45409402106290E+00 3.92326158370702E+00 9.65077194787218E+00
|
|
8.84770127052208E+00 2.16472126448740E-01 9.31805716282944E+00
|
|
9.52086175594579E+00 3.46776892318031E+00 6.05083665988099E+00
|
|
7.14605513564827E+00 6.56282463037477E+00 1.31683437494461E-01
|
|
7.15983557310423E+00 9.47466506379918E+00 2.72549899620010E+00
|
|
9.87932980943779E+00 6.24836216562874E+00 3.35292852519805E+00
|
|
9.47543872847140E+00 1.02934824372450E+01 -5.11578262993119E-01
|
|
6.67161164944132E+00 6.51375791188986E+00 6.64768456079930E+00
|
|
6.06211982014627E+00 9.50763295986809E+00 9.46441052058108E+00
|
|
1.00341042813041E+01 6.86000448690532E+00 9.53724770984208E+00
|
|
9.18272792754375E+00 9.59497911512934E+00 6.05139131053571E+00
|
|
Reduced coordinates (xred)
|
|
2.43368594776139E-03 4.53764495579118E-02 3.08751987508902E-02
|
|
-1.06474055666024E-02 2.12019638148038E-01 3.13717056943682E-01
|
|
2.46680564219364E-01 -2.09374090087082E-02 2.61783093910006E-01
|
|
2.26417794057372E-01 2.83193839031775E-01 -1.39327727975276E-02
|
|
1.33787581651558E-02 -5.43350668786681E-02 5.02901278767924E-01
|
|
-1.34186522650442E-02 1.71662738405031E-01 7.45195910619037E-01
|
|
2.55084873000526E-01 -1.10989654773682E-02 7.79797100135133E-01
|
|
2.32675662516909E-01 2.19585387698170E-01 5.37704849669430E-01
|
|
-2.53688338418831E-02 4.87845311909181E-01 -8.49408534556605E-03
|
|
-2.90104778918888E-02 7.31540308391486E-01 2.09165055615996E-01
|
|
2.30898797636629E-01 4.97287263085489E-01 2.66391252827529E-01
|
|
2.75168617217526E-01 7.42550282958227E-01 3.69100892670119E-02
|
|
-9.37466692789123E-03 5.41236686500475E-01 5.09890367237479E-01
|
|
1.97641718408776E-02 7.37258490681509E-01 8.00433999716436E-01
|
|
2.28217247474901E-01 4.92153716399060E-01 7.32551501740055E-01
|
|
2.83508647592242E-01 7.41981674614871E-01 4.53960801196065E-01
|
|
5.07356942058880E-01 1.27833517136231E-02 5.38572173705534E-03
|
|
4.92886366186413E-01 2.60167507616600E-01 2.29064001865828E-01
|
|
7.63130080447287E-01 -4.45271313826746E-03 2.63685816186359E-01
|
|
7.75948321614531E-01 2.22496988840583E-01 -5.73234079966693E-03
|
|
4.74637970792688E-01 1.93026763142811E-02 4.76073771122180E-01
|
|
5.03832476273450E-01 3.06265541272991E-01 7.53377981879171E-01
|
|
6.90687062491966E-01 1.68986827828837E-02 7.27404930743906E-01
|
|
7.43236671034019E-01 2.70707956532421E-01 4.72352588593364E-01
|
|
5.57849737365204E-01 5.12320423916844E-01 1.02797375093256E-02
|
|
5.58925493606887E-01 7.39630371881279E-01 2.12763387681507E-01
|
|
7.71220125639172E-01 4.87772222141197E-01 2.61743054269949E-01
|
|
7.39690767249914E-01 8.03550541549182E-01 -3.99358519120311E-02
|
|
5.20812775132031E-01 5.08490078992183E-01 5.18944930585425E-01
|
|
4.73233397357242E-01 7.42203978131779E-01 7.38829861091419E-01
|
|
7.83302441944111E-01 5.35519475948893E-01 7.44515824343644E-01
|
|
7.16840587630270E-01 7.49022569487068E-01 4.72395886849002E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57628E-01 5.53230E-02 (free atoms)
|
|
9.00638146898865E-02 -1.57628049199112E-01 1.33563980780033E-02
|
|
9.45972633338162E-02 7.85956050194354E-02 -7.78993791200259E-02
|
|
-1.09357448885446E-02 8.08843812739672E-02 -7.59077232488175E-02
|
|
6.62831779762831E-02 -3.84544165511000E-02 3.48213035591943E-02
|
|
-2.97765873089041E-02 -2.76672353208411E-02 2.10749712485050E-02
|
|
-3.08928319451108E-02 9.37543287206201E-02 -4.24399635919910E-02
|
|
1.56896736031751E-02 -3.46393559459492E-03 -1.03617613303753E-02
|
|
2.30298454807151E-02 5.90241671613922E-02 -5.00360153971122E-02
|
|
3.10206858034000E-02 -2.11042063957161E-02 4.25174078004961E-02
|
|
4.40587657311571E-02 5.83910880117516E-02 3.33392846575885E-02
|
|
8.62694284761226E-03 -6.98013574981506E-02 -2.76692152178526E-02
|
|
-1.87882556485117E-02 -1.33098853581872E-02 -4.96735583397563E-02
|
|
3.42801860237534E-02 -1.62343418867534E-02 -4.50715142965767E-02
|
|
3.01492947426487E-02 9.70034374305871E-02 -4.31590834458962E-02
|
|
1.73536878324805E-02 2.72583530446732E-02 5.71680919002863E-03
|
|
-1.39826869485531E-02 -1.90985884186383E-02 7.92012027678707E-02
|
|
-5.73000305378921E-02 1.76531613210143E-02 1.47820330021089E-02
|
|
-5.91816539937645E-03 6.54506580107211E-03 2.78669523731875E-02
|
|
-5.06695451161691E-02 1.85807526958554E-02 -2.18548399173254E-02
|
|
-1.29869971351902E-01 9.31736685272314E-02 5.35351842052607E-03
|
|
7.33661349918269E-02 -2.57126589199786E-02 2.81913368558102E-02
|
|
1.14779590422906E-02 -9.10884519989069E-02 3.47354198280252E-02
|
|
3.17450602731505E-02 2.53211021130151E-03 -4.04020932857885E-02
|
|
-5.82184566397742E-02 -6.31605158411691E-02 1.43965679808841E-01
|
|
-4.18436190913488E-02 -5.27271876845555E-02 -5.94265243471356E-02
|
|
-1.04339538868734E-01 4.56884788348197E-02 5.27382542593195E-02
|
|
-1.55192274343881E-02 -6.78011573729820E-03 -4.40975793620250E-02
|
|
5.66819702395795E-02 -4.26862108193452E-02 1.66708885184706E-02
|
|
-5.79460967927301E-02 -3.12519446730720E-02 -8.67353540257724E-02
|
|
2.88720042299530E-02 1.36961921638246E-02 3.16564666107839E-02
|
|
-1.03231519407618E-01 -5.89909287220779E-02 -1.04198393347692E-02
|
|
7.19358105378289E-02 4.63792404019514E-02 9.91665172824601E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.15371746617745E+00 2.01921531024063E+00 -1.71095459379223E-01
|
|
-1.21179094330619E+00 -1.00680970029897E+00 9.97891046527531E-01
|
|
1.40086892022256E-01 -1.03612892411952E+00 9.72377934817352E-01
|
|
-8.49087509876187E-01 4.92601076019591E-01 -4.46060898593279E-01
|
|
3.81438083427062E-01 3.54417284459975E-01 -2.69970381693350E-01
|
|
3.95737177216869E-01 -1.20099295091114E+00 5.43655933613405E-01
|
|
-2.00984718856672E-01 4.43730149667609E-02 1.32734162642108E-01
|
|
-2.95012320607961E-01 -7.56099581337435E-01 6.40961357237008E-01
|
|
-3.97374985141554E-01 2.70344883929124E-01 -5.44647993924355E-01
|
|
-5.64392789016123E-01 -7.47989837430538E-01 -4.27076236463708E-01
|
|
-1.10511137877913E-01 8.94155389551309E-01 3.54442646940691E-01
|
|
2.40677554857435E-01 1.70499631438378E-01 6.36318282332279E-01
|
|
-4.39129182964281E-01 2.07961919569312E-01 5.77366098139147E-01
|
|
-3.86212465653330E-01 -1.24261403348582E+00 5.52867858941930E-01
|
|
-2.22300741134075E-01 -3.49179502502263E-01 -7.32323257242668E-02
|
|
1.79118219810966E-01 2.44652917642756E-01 -1.01456740745642E+00
|
|
7.34013391190398E-01 -2.26136996522193E-01 -1.89357842757015E-01
|
|
7.58116987660123E-02 -8.38422929117337E-02 -3.56975659900531E-01
|
|
6.49076872938126E-01 -2.38019442033907E-01 2.79960499340938E-01
|
|
1.66363433301787E+00 -1.19355469383383E+00 -6.85785709669389E-02
|
|
-9.39820189245303E-01 3.29379160764926E-01 -3.61131025122929E-01
|
|
-1.47032655331742E-01 1.16684307010600E+00 -4.44960727997003E-01
|
|
-4.06654222099058E-01 -3.24363318067723E-02 5.17550814990951E-01
|
|
7.45778429555508E-01 8.09086207925377E-01 -1.84420035835126E+00
|
|
5.36016760560178E-01 6.75435274239156E-01 7.61253776886807E-01
|
|
1.33658949290849E+00 -5.85269413874041E-01 -6.75577037061882E-01
|
|
1.98801303434512E-01 8.68532825947899E-02 5.64889991627540E-01
|
|
-7.26096038769014E-01 5.46810360595813E-01 -2.13554081921608E-01
|
|
7.42289499914873E-01 4.00337411262053E-01 1.11107988507014E+00
|
|
-3.69850374185697E-01 -1.75448221618594E-01 -4.05519337284141E-01
|
|
1.32239576361158E+00 7.55673796929818E-01 1.33478141878394E-01
|
|
-9.21497732989588E-01 -5.94118069548998E-01 -1.27032308638831E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25270E-03 4.30246E-04 (free atoms)
|
|
-5.45058835702328E-04 7.10479498036965E-05 -9.93237235533776E-05
|
|
-9.20753980624657E-05 6.29411156555634E-04 -6.61727306230901E-04
|
|
2.47085232590800E-04 1.17725167541100E-04 1.94102362219141E-04
|
|
2.76943110690291E-04 -2.86629853638335E-04 -5.07470352079075E-04
|
|
-2.12984683855657E-04 5.00740711069161E-04 2.28768731138164E-04
|
|
4.34444431775776E-04 9.00315577089504E-04 -8.67438105557384E-05
|
|
-1.78545016720141E-04 6.97182441643081E-04 -8.54710673746828E-04
|
|
-1.05723280906973E-05 -7.47329110416195E-04 -3.97122423484908E-04
|
|
1.91373416668519E-04 -2.85807316020284E-04 -2.67669114468806E-04
|
|
1.35792562835397E-05 -3.42870898947295E-04 -2.32510604933883E-05
|
|
-1.99765405920190E-04 -1.03241199035777E-04 -3.80245751077295E-04
|
|
-8.20883149901258E-04 8.36466769882517E-05 5.22843703800054E-04
|
|
-6.74108866300120E-05 -2.85920831186670E-04 6.97909576863090E-04
|
|
-5.20268255108135E-04 -4.04411403104498E-04 -1.98052075594371E-04
|
|
-6.06611074093209E-04 -1.72307857928335E-04 1.25270324594789E-03
|
|
-2.03985372913821E-04 3.23307481152290E-04 -1.50061712134750E-04
|
|
2.57821151462519E-04 2.49124840003553E-04 -4.13423212363597E-05
|
|
-1.66179918441646E-05 -4.24172300802265E-04 -2.53160034192302E-04
|
|
1.42493038646905E-04 2.20799305647268E-04 -4.51873522433352E-05
|
|
-1.83404511663376E-04 -9.84219566301445E-05 1.93517179279725E-05
|
|
-3.10255435761167E-04 -1.23195443221588E-04 -2.18589657249186E-04
|
|
1.29686108419387E-04 -2.55090449279584E-05 -4.02314647042712E-04
|
|
2.91398303615085E-05 -5.13174967812097E-04 4.54407027303968E-04
|
|
-5.11688619262726E-04 -3.66583915544833E-04 -4.18405640675672E-05
|
|
-2.58966504010443E-04 5.27342824655276E-04 4.88684500928296E-04
|
|
4.95690393799425E-04 7.77565189560173E-04 -3.72220712117685E-04
|
|
6.94158355945858E-04 7.60081273974705E-05 -1.48208602574343E-06
|
|
4.12857388029572E-04 -5.77197618775690E-04 8.62478859166077E-04
|
|
6.08474441430427E-04 5.44262621502127E-04 -8.73033265173643E-05
|
|
7.63941845290158E-04 -9.20887421753033E-04 7.06112541601169E-04
|
|
3.77881593409187E-04 1.68485947285846E-04 -4.26834728305749E-04
|
|
-3.36476125264083E-04 -2.09304878149432E-04 8.92911655216172E-05
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16259044953176E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.53594E-02
|
|
Relative =-4.93789E-04
|
|
|
|
--- Iteration: (23/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 23, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.674284806016 -7.167E+01 1.738E-07 6.057E-01
|
|
ETOT 2 -71.674215542149 6.926E-05 4.351E-11 6.427E-01
|
|
ETOT 3 -71.675744810795 -1.529E-03 1.786E-10 1.154E-03
|
|
ETOT 4 -71.675748030240 -3.219E-06 8.791E-12 4.159E-05
|
|
|
|
At SCF step 4 vres2 = 4.16E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.00003302E-03 sigma(3 2)= 1.28195015E-04
|
|
sigma(2 2)= -4.05422576E-03 sigma(3 1)= 6.32765512E-06
|
|
sigma(3 3)= -4.08398642E-03 sigma(2 1)= 6.77285289E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 23, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.219E-06, res2: 4.159E-05, residm: 8.791E-12, diffor: null, }
|
|
etotal : -7.16757480E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.08609798E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.00003302E-03, 6.77285289E-05, 6.32765512E-06, ]
|
|
- [ 6.77285289E-05, -4.05422576E-03, 1.28195015E-04, ]
|
|
- [ 6.32765512E-06, 1.28195015E-04, -4.08398642E-03, ]
|
|
pressure_GPa: 1.1904E+02
|
|
xred :
|
|
- [ 4.5257E-04, 4.2274E-02, 3.0541E-02, Al]
|
|
- [ -9.0563E-03, 2.1844E-01, 3.0701E-01, Al]
|
|
- [ 2.4834E-01, -1.8263E-02, 2.6154E-01, Al]
|
|
- [ 2.2996E-01, 2.8030E-01, -1.6930E-02, Al]
|
|
- [ 1.1185E-02, -5.1358E-02, 5.0512E-01, Al]
|
|
- [ -1.0804E-02, 1.8035E-01, 7.4351E-01, Al]
|
|
- [ 2.5401E-01, -5.8307E-03, 7.7322E-01, Al]
|
|
- [ 2.3314E-01, 2.1527E-01, 5.3367E-01, Al]
|
|
- [ -2.3240E-02, 4.8531E-01, -9.4779E-03, Al]
|
|
- [ -2.7923E-02, 7.3030E-01, 2.0970E-01, Al]
|
|
- [ 2.2962E-01, 4.9491E-01, 2.6289E-01, Al]
|
|
- [ 2.6868E-01, 7.4278E-01, 3.9663E-02, Al]
|
|
- [ -9.1868E-03, 5.3880E-01, 5.1409E-01, Al]
|
|
- [ 1.6563E-02, 7.3637E-01, 7.9799E-01, Al]
|
|
- [ 2.2407E-01, 4.9158E-01, 7.4200E-01, Al]
|
|
- [ 2.8168E-01, 7.4405E-01, 4.5463E-01, Al]
|
|
- [ 5.0797E-01, 1.5120E-02, 5.5064E-03, Al]
|
|
- [ 4.9263E-01, 2.5714E-01, 2.2784E-01, Al]
|
|
- [ 7.6296E-01, -2.3792E-03, 2.6279E-01, Al]
|
|
- [ 7.7160E-01, 2.2387E-01, -5.4252E-03, Al]
|
|
- [ 4.7390E-01, 1.7846E-02, 4.7504E-01, Al]
|
|
- [ 5.0504E-01, 3.0390E-01, 7.5123E-01, Al]
|
|
- [ 6.9155E-01, 1.3221E-02, 7.2981E-01, Al]
|
|
- [ 7.3804E-01, 2.6657E-01, 4.7547E-01, Al]
|
|
- [ 5.5501E-01, 5.1508E-01, 1.2538E-02, Al]
|
|
- [ 5.6022E-01, 7.4640E-01, 2.1116E-01, Al]
|
|
- [ 7.7605E-01, 4.8823E-01, 2.6067E-01, Al]
|
|
- [ 7.4403E-01, 7.9827E-01, -3.3152E-02, Al]
|
|
- [ 5.2407E-01, 5.1186E-01, 5.1631E-01, Al]
|
|
- [ 4.7965E-01, 7.3567E-01, 7.4469E-01, Al]
|
|
- [ 7.8384E-01, 5.3548E-01, 7.4100E-01, Al]
|
|
- [ 7.1594E-01, 7.4843E-01, 4.7538E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.44589040E-02, -1.38796208E-01, -4.28985721E-03, ]
|
|
- [ 7.17461902E-02, 6.66096549E-02, -5.77143040E-02, ]
|
|
- [ -2.11476294E-02, 7.66016105E-02, -7.84127073E-02, ]
|
|
- [ 6.08913358E-02, -4.81401135E-02, 4.85641921E-02, ]
|
|
- [ -3.23142520E-02, -2.15769444E-02, 9.80660011E-03, ]
|
|
- [ -4.76849212E-02, 8.88619301E-02, -2.55585363E-02, ]
|
|
- [ 2.87521828E-02, -3.32404025E-02, 8.15206457E-03, ]
|
|
- [ 2.02687974E-02, 8.50162790E-02, -5.06407477E-02, ]
|
|
- [ 2.44605907E-02, -1.94720726E-02, 4.06942020E-02, ]
|
|
- [ 4.49216926E-02, 6.60582565E-02, 4.25430164E-02, ]
|
|
- [ 1.32879435E-02, -6.02701502E-02, -1.26803898E-02, ]
|
|
- [ -4.22576569E-03, -6.00447033E-03, -5.94412390E-02, ]
|
|
- [ 4.63069454E-02, -1.88960907E-02, -6.39716679E-02, ]
|
|
- [ 3.82672498E-02, 1.08658073E-01, -3.94126563E-02, ]
|
|
- [ 3.51790615E-02, 2.43204456E-02, -2.01754671E-02, ]
|
|
- [ -1.32666090E-02, -3.42988811E-02, 7.72083656E-02, ]
|
|
- [ -5.89747186E-02, -5.81946705E-05, 2.16404484E-03, ]
|
|
- [ -5.73002010E-03, 1.88297505E-02, 3.22913886E-02, ]
|
|
- [ -3.96852892E-02, 1.57923443E-02, -1.29797400E-02, ]
|
|
- [ -1.05394379E-01, 8.71261441E-02, 7.08498311E-04, ]
|
|
- [ 8.72996872E-02, -2.84039054E-02, 3.65292928E-02, ]
|
|
- [ 6.52259843E-03, -7.56675344E-02, 3.21526060E-02, ]
|
|
- [ 4.04103098E-02, 1.83763061E-03, -3.88159071E-02, ]
|
|
- [ -2.88223729E-02, -5.35293607E-02, 1.15635809E-01, ]
|
|
- [ -4.21079563E-02, -6.36910832E-02, -5.80256554E-02, ]
|
|
- [ -1.13015426E-01, 2.96526698E-02, 6.81748299E-02, ]
|
|
- [ -3.51228017E-02, -1.47658345E-02, -3.18830026E-02, ]
|
|
- [ 4.78575631E-02, -2.77330311E-02, -3.70307731E-03, ]
|
|
- [ -7.66193360E-02, -4.84439932E-02, -8.08304475E-02, ]
|
|
- [ 5.66196927E-03, 2.96406143E-02, 2.69662463E-02, ]
|
|
- [ -1.13901969E-01, -6.71002249E-02, 1.47062563E-02, ]
|
|
- [ 8.17204238E-02, 6.10830922E-02, 8.22379899E-02, ]
|
|
force_length_stats: {min: 3.78170123E-02, max: 1.62530295E-01, mean: 8.68175710E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.37921228
|
|
2 2.00000 1.37562204
|
|
3 2.00000 1.39030781
|
|
4 2.00000 1.31322592
|
|
5 2.00000 1.24682676
|
|
6 2.00000 1.31249930
|
|
7 2.00000 1.21603240
|
|
8 2.00000 1.31861441
|
|
9 2.00000 1.35374343
|
|
10 2.00000 1.34340318
|
|
11 2.00000 1.20277109
|
|
12 2.00000 1.25247966
|
|
13 2.00000 1.31498421
|
|
14 2.00000 1.37373917
|
|
15 2.00000 1.29443664
|
|
16 2.00000 1.25959498
|
|
17 2.00000 1.29545274
|
|
18 2.00000 1.19345798
|
|
19 2.00000 1.38659568
|
|
20 2.00000 1.39947457
|
|
21 2.00000 1.45893882
|
|
22 2.00000 1.31454870
|
|
23 2.00000 1.28617319
|
|
24 2.00000 1.40464044
|
|
25 2.00000 1.32715641
|
|
26 2.00000 1.45141055
|
|
27 2.00000 1.41792078
|
|
28 2.00000 1.40813761
|
|
29 2.00000 1.43560152
|
|
30 2.00000 1.25381614
|
|
31 2.00000 1.37171460
|
|
32 2.00000 1.43970509
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
5.79745013493483E-03 5.41532032026551E-01 3.91231428376049E-01
|
|
-1.16010731910513E-01 2.79817042109915E+00 3.93274961699731E+00
|
|
3.18126754315072E+00 -2.33947679302170E-01 3.35027602292523E+00
|
|
2.94582750540209E+00 3.59067174207388E+00 -2.16867382225754E-01
|
|
1.43275657925925E-01 -6.57898244686019E-01 6.47057905421631E+00
|
|
-1.38405217622591E-01 2.31027588466109E+00 9.52435884009063E+00
|
|
3.25385619083783E+00 -7.46918289236518E-02 9.90489065269003E+00
|
|
2.98656752774809E+00 2.75761322101847E+00 6.83637573359012E+00
|
|
-2.97704402730277E-01 6.21679596024031E+00 -1.21412345219376E-01
|
|
-3.57698338871502E-01 9.35513375914790E+00 2.68624377127468E+00
|
|
2.94146693252477E+00 6.33977086282898E+00 3.36757006005215E+00
|
|
3.44180603296824E+00 9.51502684706442E+00 5.08086571464176E-01
|
|
-1.17682519029501E-01 6.90202535491843E+00 6.58550582712571E+00
|
|
2.12166459493922E-01 9.43295939789966E+00 1.02222376560837E+01
|
|
2.87036563000157E+00 6.29718656745440E+00 9.50498586621572E+00
|
|
3.60838251321053E+00 9.53133641860199E+00 5.82383803831871E+00
|
|
6.50703533610701E+00 1.93689312207737E-01 7.05367808863584E-02
|
|
6.31057197817790E+00 3.29401284748999E+00 2.91860693308031E+00
|
|
9.77348380585958E+00 -3.04781868189382E-02 3.36638212336011E+00
|
|
9.88424219813511E+00 2.86772646374630E+00 -6.94963148449336E-02
|
|
6.07064940335623E+00 2.28603528016049E-01 6.08523006121102E+00
|
|
6.46961464775747E+00 3.89298248102822E+00 9.62331556737938E+00
|
|
8.85876189249084E+00 1.69367323313380E-01 9.34886393142971E+00
|
|
9.45424783384439E+00 3.41480456419169E+00 6.09071569370174E+00
|
|
7.10966567687051E+00 6.59816410105918E+00 1.60616152606818E-01
|
|
7.17646409878720E+00 9.56138361971106E+00 2.70489834328487E+00
|
|
9.94113954407947E+00 6.25425147407103E+00 3.33916005591804E+00
|
|
9.53096904247135E+00 1.02258178792601E+01 -4.24678181917585E-01
|
|
6.71339025545182E+00 6.55691987903541E+00 6.61386992024398E+00
|
|
6.14433963119493E+00 9.42397844804502E+00 9.53947815640451E+00
|
|
1.00410129705141E+01 6.85944156174491E+00 9.49218765077236E+00
|
|
9.17113345166809E+00 9.58737398777579E+00 6.08966371450815E+00
|
|
Reduced coordinates (xred)
|
|
4.52572219745108E-04 4.22741633119868E-02 3.05410951113231E-02
|
|
-9.05626322486441E-03 2.18436410702510E-01 3.07006215222272E-01
|
|
2.48342509223319E-01 -1.82628945591077E-02 2.61535989299393E-01
|
|
2.29963115175807E-01 2.80302243721615E-01 -1.69295380347973E-02
|
|
1.11846727498770E-02 -5.13581767904776E-02 5.05119364107441E-01
|
|
-1.08044666372046E-02 1.80349405516088E-01 7.43509667454381E-01
|
|
2.54009070323016E-01 -5.83074386601497E-03 7.73215507626075E-01
|
|
2.33143444789078E-01 2.15270352928843E-01 5.33674920654967E-01
|
|
-2.32400002131364E-02 4.85308037489486E-01 -9.47793483367496E-03
|
|
-2.79233675934037E-02 7.30299278622006E-01 2.09698967312622E-01
|
|
2.29622711360247E-01 4.94907951821154E-01 2.62886031229676E-01
|
|
2.68681189146623E-01 7.42781174634225E-01 3.96632764609036E-02
|
|
-9.18676963540208E-03 5.38799793514319E-01 5.14091009143303E-01
|
|
1.65625651439440E-02 7.36374660257585E-01 7.97988888062743E-01
|
|
2.24072258392004E-01 4.91583650855144E-01 7.41997335379837E-01
|
|
2.81684817580838E-01 7.44054365230444E-01 4.54632165364459E-01
|
|
5.07965287752304E-01 1.51201648874111E-02 5.50638414413414E-03
|
|
4.92628569725051E-01 2.57143860069476E-01 2.27838168078088E-01
|
|
7.62957361893800E-01 -2.37924955651352E-03 2.62793296124911E-01
|
|
7.71603606411796E-01 2.23866234484489E-01 -5.42516119008069E-03
|
|
4.73899250847481E-01 1.78457086663583E-02 4.75037475504373E-01
|
|
5.05044078669591E-01 3.03901833023280E-01 7.51234626649444E-01
|
|
6.91550499023485E-01 1.32214928425746E-02 7.29809830712702E-01
|
|
7.38036520987072E-01 2.66573346150796E-01 4.75465705987646E-01
|
|
5.55009030200665E-01 5.15079164797750E-01 1.25383413432332E-02
|
|
5.60223583043497E-01 7.46399970313119E-01 2.11155218055025E-01
|
|
7.76045241536258E-01 4.88231965188995E-01 2.60668232312103E-01
|
|
7.44025686375593E-01 7.98268374649498E-01 -3.31520828975476E-02
|
|
5.24074180753460E-01 5.11859475334537E-01 5.16305224062762E-01
|
|
4.79651805713890E-01 7.35673571275958E-01 7.44689941951952E-01
|
|
7.83841761944895E-01 5.35475531752140E-01 7.40998255329614E-01
|
|
7.15935476320694E-01 7.48428882730350E-01 4.75383584270738E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38796E-01 5.40862E-02 (free atoms)
|
|
8.44589039756438E-02 -1.38796208302749E-01 -4.28985721239569E-03
|
|
7.17461902488373E-02 6.66096549427743E-02 -5.77143039924503E-02
|
|
-2.11476294095852E-02 7.66016105323848E-02 -7.84127072590416E-02
|
|
6.08913357527392E-02 -4.81401135012350E-02 4.85641920898544E-02
|
|
-3.23142520089138E-02 -2.15769444349552E-02 9.80660010964998E-03
|
|
-4.76849211876577E-02 8.88619300569162E-02 -2.55585363201391E-02
|
|
2.87521828110456E-02 -3.32404024943499E-02 8.15206456843335E-03
|
|
2.02687974143221E-02 8.50162789831540E-02 -5.06407476598598E-02
|
|
2.44605907459367E-02 -1.94720726068905E-02 4.06942020153908E-02
|
|
4.49216926359463E-02 6.60582565222400E-02 4.25430164050205E-02
|
|
1.32879434545166E-02 -6.02701501859519E-02 -1.26803897604330E-02
|
|
-4.22576569342786E-03 -6.00447033301570E-03 -5.94412390041640E-02
|
|
4.63069454092155E-02 -1.88960907040884E-02 -6.39716679024319E-02
|
|
3.82672497904837E-02 1.08658073089966E-01 -3.94126563178585E-02
|
|
3.51790614591559E-02 2.43204456099733E-02 -2.01754671036616E-02
|
|
-1.32666089813359E-02 -3.42988810855271E-02 7.72083655596930E-02
|
|
-5.89747185630251E-02 -5.81946705474970E-05 2.16404484424470E-03
|
|
-5.73002010178002E-03 1.88297505379850E-02 3.22913886424742E-02
|
|
-3.96852891792986E-02 1.57923443461724E-02 -1.29797399699326E-02
|
|
-1.05394378569672E-01 8.71261441185844E-02 7.08498311162350E-04
|
|
8.72996871754812E-02 -2.84039053771890E-02 3.65292927909339E-02
|
|
6.52259842573657E-03 -7.56675344492525E-02 3.21526060007190E-02
|
|
4.04103097678843E-02 1.83763061276135E-03 -3.88159071022418E-02
|
|
-2.88223728574772E-02 -5.35293606639351E-02 1.15635808665427E-01
|
|
-4.21079563376530E-02 -6.36910831602489E-02 -5.80256554259921E-02
|
|
-1.13015426051576E-01 2.96526698429112E-02 6.81748298987281E-02
|
|
-3.51228016931938E-02 -1.47658344972020E-02 -3.18830025852452E-02
|
|
4.78575630894342E-02 -2.77330310624272E-02 -3.70307731058104E-03
|
|
-7.66193360403536E-02 -4.84439932158132E-02 -8.08304474537825E-02
|
|
5.66196927181710E-03 2.96406142814544E-02 2.69662463280863E-02
|
|
-1.13901968557709E-01 -6.71002248960698E-02 1.47062562758508E-02
|
|
8.17204238044629E-02 6.10830921641705E-02 8.22379898745421E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.08191855992800E+00 1.77797942835821E+00 5.49530708907888E-02
|
|
-9.19068697087606E-01 -8.53269679816938E-01 7.39320234143288E-01
|
|
2.70901132736787E-01 -9.81266630919849E-01 1.00446677998832E+00
|
|
-7.80018010992590E-01 6.16674853950820E-01 -6.22107300671035E-01
|
|
4.13945568234186E-01 2.76400658211776E-01 -1.25622547404616E-01
|
|
6.10843840413895E-01 -1.13832132402910E+00 3.27404850260981E-01
|
|
-3.68315461809495E-01 4.25809555952623E-01 -1.04427947121631E-01
|
|
-2.59643294877466E-01 -1.08905853377420E+00 6.48707977522804E-01
|
|
-3.13340167455449E-01 2.49437250094267E-01 -5.21292727817156E-01
|
|
-5.75446882666472E-01 -8.46206266049894E-01 -5.44976040148313E-01
|
|
-1.70218555652357E-01 7.72060623882043E-01 1.62435792831147E-01
|
|
5.41320585328109E-02 7.69172649659311E-02 7.61442271643341E-01
|
|
-5.93191970692050E-01 2.42058921919373E-01 8.19477065830152E-01
|
|
-4.90203469816097E-01 -1.39190991628247E+00 5.04876127431768E-01
|
|
-4.50643777291787E-01 -3.11544908263757E-01 2.58447733597905E-01
|
|
1.69945261050912E-01 4.39368666705602E-01 -9.89039162819667E-01
|
|
7.55466144792352E-01 7.45473729713436E-04 -2.77214144547746E-02
|
|
7.34015575038021E-02 -2.41209104391588E-01 -4.13652688510094E-01
|
|
5.08368554386815E-01 -2.02299931074469E-01 1.66270469014836E-01
|
|
1.35010198947750E+00 -1.11608590615907E+00 -9.07586336598971E-03
|
|
-1.11830899271791E+00 3.63854027881791E-01 -4.67940240651864E-01
|
|
-8.35544858336854E-02 9.69301116294925E-01 -4.11874882869211E-01
|
|
-5.17656068126597E-01 -2.35400481494729E-02 4.97231769979717E-01
|
|
3.69214596304283E-01 6.85711110105009E-01 -1.48129470900412E+00
|
|
5.39402920685335E-01 8.15882775282789E-01 7.43308646006958E-01
|
|
1.44772760772069E+00 -3.79850700687692E-01 -8.73319571002707E-01
|
|
4.49923089689813E-01 1.89150339909157E-01 4.08421263116991E-01
|
|
-6.13055383175652E-01 3.55260127909693E-01 4.74364203485431E-02
|
|
9.81493694676930E-01 6.20567553094568E-01 1.03543803188295E+00
|
|
-7.25298263719771E-02 -3.79696268945431E-01 -3.45437615462785E-01
|
|
1.45908421722425E+00 8.59553880918655E-01 -1.88387142893649E-01
|
|
-1.04683862893517E+00 -7.82474410623024E-01 -1.05346865029288E+00
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.24395E-03 4.30246E-04 (free atoms)
|
|
-3.55069266644061E-04 -2.47839290223203E-04 -5.79897077491084E-05
|
|
1.12926302542658E-04 7.67954880067813E-04 -8.07583895666506E-04
|
|
2.31189131759664E-04 2.70425477447512E-04 4.56291188750900E-05
|
|
4.00715055697664E-04 -3.42930574072855E-04 -4.32456083458248E-04
|
|
-2.59591760229149E-04 4.22444311030847E-04 2.71746153438476E-04
|
|
3.77780355281876E-04 1.05266100781557E-03 -1.79328420104914E-04
|
|
-1.58537358679557E-04 7.00654275770941E-04 -8.60170689052858E-04
|
|
3.81325913631530E-05 -6.31860492657796E-04 -4.81602009344967E-04
|
|
2.49674056373740E-04 -3.13950415242429E-04 -1.74052537864969E-04
|
|
9.83820556167883E-05 -2.24461369352050E-04 3.62448897705117E-05
|
|
-1.77750775688389E-04 -2.42800844801154E-04 -4.35253038386454E-04
|
|
-8.39016159575878E-04 4.42849234798332E-05 4.15551666909102E-04
|
|
-1.05098791151531E-05 -3.05693130901082E-04 6.02327206681577E-04
|
|
-4.54739456522741E-04 -2.17039705043322E-04 -2.78998278628865E-04
|
|
-5.66362667378611E-04 -1.03556440970621E-04 1.24395395442380E-03
|
|
-2.26897299823494E-04 2.93960968226639E-04 7.10963292007671E-06
|
|
1.39620133308456E-04 2.90986769852837E-04 7.12936364699662E-07
|
|
-2.80044193064547E-05 -4.06836222019873E-04 -1.90954300512937E-04
|
|
2.94296791371581E-05 2.55183769067994E-04 -9.55454338039696E-05
|
|
-4.40877086303866E-04 8.50343360558820E-05 3.51213253808945E-05
|
|
-1.73448810718292E-04 -1.66251256449942E-04 -1.66209724836147E-04
|
|
1.48473135423677E-04 -2.18771170962785E-04 -3.19446045958610E-04
|
|
8.14919257102020E-05 -4.89170804319075E-04 3.59900260313912E-04
|
|
-6.28000133981475E-04 -4.81910695195555E-04 2.63369978370854E-04
|
|
-3.32700008630537E-04 4.19437410453448E-04 3.60173046844150E-04
|
|
2.79423352466896E-04 8.48595318820154E-04 -2.67207659720886E-04
|
|
6.54462727437993E-04 6.78283047806133E-05 -9.67160383197417E-05
|
|
5.15100022725564E-04 -6.54879399285594E-04 8.80412178284634E-04
|
|
4.91334090329472E-04 4.78078800441273E-04 -2.59782431991699E-04
|
|
8.19478687173414E-04 -8.78222141158642E-04 7.42728815460704E-04
|
|
1.77881264411834E-04 5.50552616644682E-05 -4.54685613151506E-04
|
|
-1.93989484162550E-04 -1.26411862319844E-04 2.93000744513898E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922538E-01
|
|
Total energy (etotal) [Ha]= -7.16757480302400E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-4.98435E-02
|
|
Relative =-6.95645E-04
|
|
|
|
--- Iteration: (24/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 24, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.738671938585 -7.174E+01 1.941E-07 7.278E-02
|
|
ETOT 2 -71.738734729027 -6.279E-05 1.547E-10 5.567E-02
|
|
ETOT 3 -71.738867817351 -1.331E-04 1.059E-10 8.881E-04
|
|
|
|
At SCF step 3 vres2 = 8.88E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.94984674E-03 sigma(3 2)= 1.16735882E-04
|
|
sigma(2 2)= -4.00809692E-03 sigma(3 1)= 4.33407204E-05
|
|
sigma(3 3)= -4.01560600E-03 sigma(2 1)= 7.44031373E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 24, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.331E-04, res2: 8.881E-04, residm: 1.059E-10, diffor: null, }
|
|
etotal : -7.17388678E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.07899379E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.94984674E-03, 7.44031373E-06, 4.33407204E-05, ]
|
|
- [ 7.44031373E-06, -4.00809692E-03, 1.16735882E-04, ]
|
|
- [ 4.33407204E-05, 1.16735882E-04, -4.01560600E-03, ]
|
|
pressure_GPa: 1.1742E+02
|
|
xred :
|
|
- [ -1.1298E-04, 3.7244E-02, 3.0162E-02, Al]
|
|
- [ -6.4676E-03, 2.2547E-01, 2.9983E-01, Al]
|
|
- [ 2.4958E-01, -1.4584E-02, 2.6011E-01, Al]
|
|
- [ 2.3422E-01, 2.7686E-01, -1.8996E-02, Al]
|
|
- [ 8.6338E-03, -4.8898E-02, 5.0735E-01, Al]
|
|
- [ -9.0832E-03, 1.8985E-01, 7.4154E-01, Al]
|
|
- [ 2.5344E-01, -1.4007E-03, 7.6717E-01, Al]
|
|
- [ 2.3389E-01, 2.1253E-01, 5.2912E-01, Al]
|
|
- [ -2.0870E-02, 4.8263E-01, -9.7779E-03, Al]
|
|
- [ -2.6217E-02, 7.3015E-01, 2.1085E-01, Al]
|
|
- [ 2.2863E-01, 4.9176E-01, 2.5941E-01, Al]
|
|
- [ 2.6254E-01, 7.4291E-01, 4.1335E-02, Al]
|
|
- [ -8.3025E-03, 5.3623E-01, 5.1705E-01, Al]
|
|
- [ 1.4147E-02, 7.3721E-01, 7.9509E-01, Al]
|
|
- [ 2.2072E-01, 4.9142E-01, 7.5054E-01, Al]
|
|
- [ 2.7977E-01, 7.4547E-01, 4.5644E-01, Al]
|
|
- [ 5.0763E-01, 1.7310E-02, 5.6526E-03, Al]
|
|
- [ 4.9230E-01, 2.5460E-01, 2.2718E-01, Al]
|
|
- [ 7.6219E-01, -1.9413E-04, 2.6176E-01, Al]
|
|
- [ 7.6592E-01, 2.2648E-01, -5.1264E-03, Al]
|
|
- [ 4.7454E-01, 1.6046E-02, 4.7462E-01, Al]
|
|
- [ 5.0628E-01, 3.0053E-01, 7.4972E-01, Al]
|
|
- [ 6.9298E-01, 9.8027E-03, 7.3147E-01, Al]
|
|
- [ 7.3272E-01, 2.6188E-01, 4.8015E-01, Al]
|
|
- [ 5.5170E-01, 5.1669E-01, 1.3768E-02, Al]
|
|
- [ 5.5971E-01, 7.5320E-01, 2.1069E-01, Al]
|
|
- [ 7.8003E-01, 4.8844E-01, 2.5917E-01, Al]
|
|
- [ 7.4882E-01, 7.9289E-01, -2.6850E-02, Al]
|
|
- [ 5.2596E-01, 5.1428E-01, 5.1259E-01, Al]
|
|
- [ 4.8575E-01, 7.3001E-01, 7.5060E-01, Al]
|
|
- [ 7.8261E-01, 5.3441E-01, 7.3793E-01, Al]
|
|
- [ 7.1634E-01, 7.4881E-01, 4.7944E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.75810403E-02, -1.08827112E-01, -2.24364263E-02, ]
|
|
- [ 4.61097641E-02, 4.90421673E-02, -3.96637096E-02, ]
|
|
- [ -2.51575838E-02, 6.48709981E-02, -7.23547139E-02, ]
|
|
- [ 5.30217644E-02, -5.56443990E-02, 5.83696167E-02, ]
|
|
- [ -3.20339818E-02, -1.35545458E-02, -9.24284749E-04, ]
|
|
- [ -5.57703593E-02, 7.97745346E-02, -9.01197398E-03, ]
|
|
- [ 3.51338987E-02, -5.24954086E-02, 2.31313967E-02, ]
|
|
- [ 1.80437892E-02, 1.01939473E-01, -5.03447561E-02, ]
|
|
- [ 1.61312121E-02, -1.41109220E-02, 3.67613552E-02, ]
|
|
- [ 4.34432946E-02, 6.82302008E-02, 5.29260966E-02, ]
|
|
- [ 1.95437940E-02, -4.67588119E-02, -2.95292707E-04, ]
|
|
- [ 1.04095650E-02, -7.82111957E-04, -6.58384852E-02, ]
|
|
- [ 5.27928206E-02, -2.18121094E-02, -7.52026980E-02, ]
|
|
- [ 3.85969924E-02, 1.07894369E-01, -3.60193185E-02, ]
|
|
- [ 5.11081008E-02, 2.47822718E-02, -4.03754748E-02, ]
|
|
- [ -1.40116435E-02, -4.02837321E-02, 6.87020332E-02, ]
|
|
- [ -5.68951794E-02, -1.61866523E-02, -1.05785172E-02, ]
|
|
- [ -4.97005042E-03, 2.92491327E-02, 3.77611921E-02, ]
|
|
- [ -2.61667422E-02, 1.58662268E-02, -5.91597522E-03, ]
|
|
- [ -7.05021418E-02, 7.27920774E-02, -2.13038336E-03, ]
|
|
- [ 9.02480589E-02, -3.01780195E-02, 4.00986296E-02, ]
|
|
- [ -1.19318566E-03, -5.99574649E-02, 2.74497848E-02, ]
|
|
- [ 4.68229080E-02, 2.00785470E-04, -3.21254534E-02, ]
|
|
- [ 1.53220620E-03, -3.99639829E-02, 8.27312429E-02, ]
|
|
- [ -4.20827414E-02, -6.73082800E-02, -4.81476433E-02, ]
|
|
- [ -1.17152357E-01, 1.08503046E-02, 7.88163243E-02, ]
|
|
- [ -5.31006953E-02, -1.86467188E-02, -1.88485266E-02, ]
|
|
- [ 3.54432061E-02, -1.71991973E-02, -1.97863083E-02, ]
|
|
- [ -8.85901680E-02, -5.98690705E-02, -7.31777410E-02, ]
|
|
- [ -1.22996200E-02, 4.04744317E-02, 1.83628226E-02, ]
|
|
- [ -1.11352573E-01, -7.09484725E-02, 3.60736370E-02, ]
|
|
- [ 8.53166067E-02, 6.85600379E-02, 6.19935504E-02, ]
|
|
force_length_stats: {min: 3.11678410E-02, max: 1.41613618E-01, mean: 8.36389206E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.40477696
|
|
2 2.00000 1.30087433
|
|
3 2.00000 1.38110247
|
|
4 2.00000 1.39324400
|
|
5 2.00000 1.24171151
|
|
6 2.00000 1.33708881
|
|
7 2.00000 1.20699638
|
|
8 2.00000 1.37579821
|
|
9 2.00000 1.38648181
|
|
10 2.00000 1.39570068
|
|
11 2.00000 1.18069575
|
|
12 2.00000 1.26129292
|
|
13 2.00000 1.28509834
|
|
14 2.00000 1.38121369
|
|
15 2.00000 1.24015798
|
|
16 2.00000 1.24327998
|
|
17 2.00000 1.31107287
|
|
18 2.00000 1.20447429
|
|
19 2.00000 1.44447213
|
|
20 2.00000 1.36210645
|
|
21 2.00000 1.47664200
|
|
22 2.00000 1.26923441
|
|
23 2.00000 1.28645803
|
|
24 2.00000 1.38148061
|
|
25 2.00000 1.32376559
|
|
26 2.00000 1.46792455
|
|
27 2.00000 1.39517709
|
|
28 2.00000 1.40326142
|
|
29 2.00000 1.41665730
|
|
30 2.00000 1.30918580
|
|
31 2.00000 1.39949676
|
|
32 2.00000 1.46414497
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
-1.44722384288111E-03 4.77091854128752E-01 3.86379223776526E-01
|
|
-8.28503790571676E-02 2.88827025270842E+00 3.84086111008935E+00
|
|
3.19708147455666E+00 -1.86827199723491E-01 3.33194885401750E+00
|
|
3.00032711376027E+00 3.54651979154130E+00 -2.43339168373546E-01
|
|
1.10599399109050E-01 -6.26378689290384E-01 6.49913456439406E+00
|
|
-1.16355169786740E-01 2.43199128132908E+00 9.49910404816746E+00
|
|
3.24657022086436E+00 -1.79429179023598E-02 9.82745646565967E+00
|
|
2.99615498417276E+00 2.72245225320344E+00 6.77806495329991E+00
|
|
-2.67350103867364E-01 6.18251432934855E+00 -1.25254874950949E-01
|
|
-3.35844896686638E-01 9.35317150280037E+00 2.70098851370839E+00
|
|
2.92874674813292E+00 6.29939425855383E+00 3.32299581886750E+00
|
|
3.36307791704390E+00 9.51662317722646E+00 5.29502835551204E-01
|
|
-1.06355379250438E-01 6.86906192048978E+00 6.62341552534268E+00
|
|
1.81217930523869E-01 9.44363106721527E+00 1.01851566218074E+01
|
|
2.82748413226817E+00 6.29510531932623E+00 9.61445833843023E+00
|
|
3.58388341132018E+00 9.54950639166755E+00 5.84702375706405E+00
|
|
6.50278795624228E+00 2.21738116976653E-01 7.24095886535432E-02
|
|
6.30635395410886E+00 3.26139369627160E+00 2.91021268686554E+00
|
|
9.76363602148272E+00 -2.48675497434647E-03 3.35312228605980E+00
|
|
9.81142602102090E+00 2.90123502451376E+00 -6.56689497282109E-02
|
|
6.07887973198675E+00 2.05544483759032E-01 6.07994191591138E+00
|
|
6.48544112726013E+00 3.84977710183759E+00 9.60387663558139E+00
|
|
8.87704576644606E+00 1.25571983598691E-01 9.37013821629424E+00
|
|
9.38615908108053E+00 3.35467094189947E+00 6.15074912946032E+00
|
|
7.06730640180059E+00 6.61881456763821E+00 1.76370805468915E-01
|
|
7.16991326260275E+00 9.64848078559919E+00 2.69894211794479E+00
|
|
9.99219895284120E+00 6.25687959733242E+00 3.32000826956093E+00
|
|
9.59239692431280E+00 1.01569576638086E+01 -3.43944785925617E-01
|
|
6.73754420119833E+00 6.58788972519423E+00 6.56633903998820E+00
|
|
6.22252029810741E+00 9.35136820208011E+00 9.61512769878685E+00
|
|
1.00251772501709E+01 6.84576988006891E+00 9.45282980766193E+00
|
|
9.17627287007717E+00 9.59221039177337E+00 6.14164895056480E+00
|
|
Reduced coordinates (xred)
|
|
-1.12976100146847E-04 3.72437044596996E-02 3.01623125508607E-02
|
|
-6.46763302554001E-03 2.25469965082624E-01 2.99833029671300E-01
|
|
2.49577008162113E-01 -1.45844808527315E-02 2.60105296956869E-01
|
|
2.34217573283394E-01 2.76855565303771E-01 -1.89960318792776E-02
|
|
8.63383287346218E-03 -4.88976338243859E-02 5.07348521810621E-01
|
|
-9.08315142753633E-03 1.89850997761833E-01 7.41538177062253E-01
|
|
2.53440298272003E-01 -1.40069616724120E-03 7.67170684282566E-01
|
|
2.33891880107163E-01 2.12525546698161E-01 5.29122947174076E-01
|
|
-2.08704218475694E-02 4.82631875827366E-01 -9.77789812263459E-03
|
|
-2.62174002097298E-02 7.30146097017983E-01 2.10850001070132E-01
|
|
2.28629722727004E-01 4.91755992080705E-01 2.59406387109094E-01
|
|
2.62535356521772E-01 7.42905790571933E-01 4.13351159680877E-02
|
|
-8.30252765421064E-03 5.36226535557360E-01 5.17050392298414E-01
|
|
1.41465987918711E-02 7.37207733584330E-01 7.95094193739846E-01
|
|
2.20724756617344E-01 4.91421180275271E-01 7.50543195818128E-01
|
|
2.79772319384870E-01 7.45472786234782E-01 4.56442135602190E-01
|
|
5.07633720237493E-01 1.73097671332282E-02 5.65258303306348E-03
|
|
4.92299293841441E-01 2.54597478241343E-01 2.27182879536732E-01
|
|
7.62188604331204E-01 -1.94126071377554E-04 2.61758180020281E-01
|
|
7.65919283452061E-01 2.26482047190770E-01 -5.12638171180413E-03
|
|
4.74541743324492E-01 1.60456271474654E-02 4.74624661663652E-01
|
|
5.06279557163164E-01 3.00529047762497E-01 7.49717145634769E-01
|
|
6.92977811588295E-01 9.80265289607268E-03 7.31470586752088E-01
|
|
7.32721239740869E-01 2.61879074309092E-01 4.80152156866535E-01
|
|
5.51702295222529E-01 5.16691223078705E-01 1.37682127610394E-02
|
|
5.59712198485773E-01 7.53199124558875E-01 2.10690251205683E-01
|
|
7.80031143859578E-01 4.88437127036098E-01 2.59173167022711E-01
|
|
7.48820993310913E-01 7.92892869930414E-01 -2.68497100644510E-02
|
|
5.25959734675904E-01 5.14277105791899E-01 5.12594772832803E-01
|
|
4.85754902272242E-01 7.30005324128033E-01 7.50595448773368E-01
|
|
7.82605562074228E-01 5.34408265423022E-01 7.37925824173453E-01
|
|
7.16336679943573E-01 7.48806431832426E-01 4.79441760387573E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.17152E-01 5.15708E-02 (free atoms)
|
|
6.75810402584025E-02 -1.08827111945000E-01 -2.24364262602993E-02
|
|
4.61097640863065E-02 4.90421673483319E-02 -3.96637095701046E-02
|
|
-2.51575838488292E-02 6.48709980922633E-02 -7.23547139216739E-02
|
|
5.30217643866833E-02 -5.56443989933118E-02 5.83696166689130E-02
|
|
-3.20339818223247E-02 -1.35545457918973E-02 -9.24284748940715E-04
|
|
-5.57703592760525E-02 7.97745345756259E-02 -9.01197397946542E-03
|
|
3.51338987100734E-02 -5.24954085958177E-02 2.31313967032058E-02
|
|
1.80437891984691E-02 1.01939473204973E-01 -5.03447560632581E-02
|
|
1.61312120715237E-02 -1.41109219845385E-02 3.67613552402915E-02
|
|
4.34432946149819E-02 6.82302007748640E-02 5.29260966462663E-02
|
|
1.95437940426621E-02 -4.67588119303405E-02 -2.95292706510193E-04
|
|
1.04095650461609E-02 -7.82111956805634E-04 -6.58384852413720E-02
|
|
5.27928205612712E-02 -2.18121093652879E-02 -7.52026979706716E-02
|
|
3.85969923655243E-02 1.07894369024292E-01 -3.60193185388887E-02
|
|
5.11081007609704E-02 2.47822717740266E-02 -4.03754748129774E-02
|
|
-1.40116434716785E-02 -4.02837320549519E-02 6.87020332095515E-02
|
|
-5.68951794283040E-02 -1.61866523112210E-02 -1.05785172059429E-02
|
|
-4.97005042413912E-03 2.92491326817633E-02 3.77611920656758E-02
|
|
-2.61667422320705E-02 1.58662267879859E-02 -5.91597522236124E-03
|
|
-7.05021417734160E-02 7.27920773909385E-02 -2.13038335871930E-03
|
|
9.02480589294710E-02 -3.01780194705478E-02 4.00986296475269E-02
|
|
-1.19318566273342E-03 -5.99574648503030E-02 2.74497848228750E-02
|
|
4.68229080071229E-02 2.00785469502550E-04 -3.21254534281619E-02
|
|
1.53220620012256E-03 -3.99639829183545E-02 8.27312429490557E-02
|
|
-4.20827413682787E-02 -6.73082800175045E-02 -4.81476433291082E-02
|
|
-1.17152356842735E-01 1.08503046198878E-02 7.88163242800133E-02
|
|
-5.31006952561876E-02 -1.86467188486544E-02 -1.88485266168806E-02
|
|
3.54432060674290E-02 -1.71991972720873E-02 -1.97863083164378E-02
|
|
-8.85901679938489E-02 -5.98690705452349E-02 -7.31777409870985E-02
|
|
-1.22996199581180E-02 4.04744317288028E-02 1.83628226232966E-02
|
|
-1.11352572614563E-01 -7.09484725283435E-02 3.60736370007335E-02
|
|
8.53166066661040E-02 6.85600379069442E-02 6.19935504214673E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-8.65713125710136E-01 1.39407530401545E+00 2.87410620394434E-01
|
|
-5.90666077945587E-01 -6.28230163732132E-01 5.08092119593039E-01
|
|
3.22268649103502E-01 -8.30997485561893E-01 9.26863885336642E-01
|
|
-6.79208801793413E-01 7.12804751104324E-01 -7.47714789528775E-01
|
|
4.10355307143979E-01 1.73633731594205E-01 1.18400876339306E-02
|
|
7.14418302326232E-01 -1.02191178791377E+00 1.15443386676952E-01
|
|
-4.50065242476040E-01 6.72466184112425E-01 -2.96313191768066E-01
|
|
-2.31140939632390E-01 -1.30584465175571E+00 6.44916325170337E-01
|
|
-2.06640826636219E-01 1.80760910621938E-01 -4.70912960628135E-01
|
|
-5.56508604017919E-01 -8.74028871926008E-01 -6.77983298038671E-01
|
|
-2.50356001686501E-01 5.98980380827662E-01 3.78269957039558E-03
|
|
-1.33346528241321E-01 1.00188541666802E-02 8.43390995941976E-01
|
|
-6.76276031389884E-01 2.79413120969338E-01 9.63346561004303E-01
|
|
-4.94427472202367E-01 -1.38212686720118E+00 4.61407470483164E-01
|
|
-6.54694770748031E-01 -3.17460901425280E-01 5.17209832354241E-01
|
|
1.79489152872202E-01 5.16034607623934E-01 -8.80073045414355E-01
|
|
7.28827248476574E-01 2.07351016106741E-01 1.35510805408129E-01
|
|
6.36663459332221E-02 -3.74681389653388E-01 -4.83720870361308E-01
|
|
3.35195967992823E-01 -2.03246365154099E-01 7.57836425984475E-02
|
|
9.03132436117459E-01 -9.32466511377922E-01 2.72902108251942E-02
|
|
-1.15607763488652E+00 3.86580429417717E-01 -5.13663445784819E-01
|
|
1.52847083396152E-02 7.68055124732381E-01 -3.51631743581029E-01
|
|
-5.99801451571244E-01 -2.57206186432767E-03 4.11527058414754E-01
|
|
-1.96275614235700E-02 5.11938621184121E-01 -1.05978722217740E+00
|
|
5.39079916927650E-01 8.62219067024232E-01 6.16771311045876E-01
|
|
1.50072169115543E+00 -1.38992402180763E-01 -1.00963711402697E+00
|
|
6.80219906231763E-01 2.38864468451262E-01 2.41449625962241E-01
|
|
-4.54027469723766E-01 2.20321717055438E-01 2.53462609533568E-01
|
|
1.13484005200120E+00 7.66922793684459E-01 9.37406862044732E-01
|
|
1.57558131663491E-01 -5.18477470445964E-01 -2.35227757804430E-01
|
|
1.42642645519255E+00 9.08849933088080E-01 -4.62103289979397E-01
|
|
-1.09290573139279E+00 -8.78254085587955E-01 -7.94137380898997E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.17471E-03 4.30246E-04 (free atoms)
|
|
-1.62890095042059E-04 -5.26890126389756E-04 -4.60560116272942E-05
|
|
2.70798595977314E-04 8.68723273645577E-04 -8.96553734810042E-04
|
|
1.86491876276896E-04 4.11060428614113E-04 -1.09514834470250E-04
|
|
5.04133668776690E-04 -4.09648200720412E-04 -3.25815270153877E-04
|
|
-3.06607594612365E-04 3.50394579391201E-04 2.87035971687402E-04
|
|
2.78884720501744E-04 1.17471471244558E-03 -2.36366072991334E-04
|
|
-1.05613698025877E-04 6.25053916135798E-04 -8.14349333596157E-04
|
|
7.87861880905520E-05 -4.54009320459264E-04 -5.54417362552910E-04
|
|
2.90577096386525E-04 -3.36618798715315E-04 -8.21463729411262E-05
|
|
1.80908004465550E-04 -8.88516651360229E-05 1.09387497160225E-04
|
|
-1.46151578089573E-04 -3.57790459320700E-04 -4.50775707672784E-04
|
|
-8.14993933534003E-04 2.28339660474773E-05 2.84466832248817E-04
|
|
6.99194014014103E-05 -3.23496182071746E-04 4.60817068726150E-04
|
|
-3.61740926767711E-04 -1.49156048298969E-06 -3.45097585491637E-04
|
|
-4.82735556663066E-04 -4.68541884974137E-05 1.16024620435641E-03
|
|
-2.41234265945137E-04 2.24635920931703E-04 1.61328285764212E-04
|
|
1.68864195185853E-05 2.91981249956959E-04 1.72497308054504E-05
|
|
-3.79638549072911E-05 -3.58992943447468E-04 -1.20814440488190E-04
|
|
-6.13821759945955E-05 2.74964676319714E-04 -1.24557570770595E-04
|
|
-6.48664957165251E-04 2.58490624492436E-04 3.90997877518377E-05
|
|
-4.77507997504588E-06 -2.10566094661728E-04 -9.28773738327377E-05
|
|
1.57959083060907E-04 -3.71281200927939E-04 -2.35619435222833E-04
|
|
1.48430646280914E-04 -4.57708318760352E-04 2.61623536005106E-04
|
|
-6.78784164312125E-04 -5.70396494341819E-04 5.05018171869647E-04
|
|
-3.97239405108529E-04 2.80899094758236E-04 2.24076608854946E-04
|
|
4.88933270010217E-05 8.75756179264099E-04 -1.32611872057042E-04
|
|
5.67789770291070E-04 4.26482979927570E-05 -1.66296914224477E-04
|
|
5.89742014540918E-04 -6.87941686882428E-04 8.44077533645684E-04
|
|
3.30754216425695E-04 3.72504802623822E-04 -4.10951096426286E-04
|
|
8.07808545887616E-04 -7.86403478924962E-04 7.59396647314326E-04
|
|
-4.68217452135587E-05 -7.27808667072164E-05 -4.24855109597931E-04
|
|
-3.11645435272214E-05 -1.29401361719344E-05 4.55852222737288E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.17388678173505E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.31198E-02
|
|
Relative =-8.80242E-04
|
|
|
|
--- Iteration: (25/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 25, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.809278437594 -7.181E+01 1.314E-07 5.968E-01
|
|
ETOT 2 -71.809277860258 5.773E-07 1.526E-11 6.034E-01
|
|
ETOT 3 -71.810712370659 -1.435E-03 7.927E-10 1.401E-03
|
|
ETOT 4 -71.810715789242 -3.419E-06 8.951E-12 8.410E-05
|
|
|
|
At SCF step 4 vres2 = 8.41E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.90303009E-03 sigma(3 2)= 1.02253545E-04
|
|
sigma(2 2)= -3.94484065E-03 sigma(3 1)= 6.35331212E-05
|
|
sigma(3 3)= -3.93511844E-03 sigma(2 1)= -3.53968564E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 25, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.419E-06, res2: 8.410E-05, residm: 8.951E-12, diffor: null, }
|
|
etotal : -7.18107158E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.07174429E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.90303009E-03, -3.53968564E-05, 6.35331212E-05, ]
|
|
- [ -3.53968564E-05, -3.94484065E-03, 1.02253545E-04, ]
|
|
- [ 6.35331212E-05, 1.02253545E-04, -3.93511844E-03, ]
|
|
pressure_GPa: 1.1556E+02
|
|
xred :
|
|
- [ 3.9121E-04, 3.0934E-02, 2.9471E-02, Al]
|
|
- [ -3.3713E-03, 2.3272E-01, 2.9259E-01, Al]
|
|
- [ 2.5034E-01, -1.0195E-02, 2.5768E-01, Al]
|
|
- [ 2.3896E-01, 2.7282E-01, -2.0021E-02, Al]
|
|
- [ 5.7865E-03, -4.6827E-02, 5.0940E-01, Al]
|
|
- [ -8.3383E-03, 1.9986E-01, 7.3958E-01, Al]
|
|
- [ 2.5345E-01, 1.9003E-03, 7.6193E-01, Al]
|
|
- [ 2.3486E-01, 2.1154E-01, 5.2415E-01, Al]
|
|
- [ -1.8433E-02, 4.7994E-01, -9.4965E-03, Al]
|
|
- [ -2.3978E-02, 7.3104E-01, 2.1272E-01, Al]
|
|
- [ 2.2801E-01, 4.8813E-01, 2.5618E-01, Al]
|
|
- [ 2.5701E-01, 7.4301E-01, 4.1881E-02, Al]
|
|
- [ -6.6817E-03, 5.3351E-01, 5.1865E-01, Al]
|
|
- [ 1.2498E-02, 7.3962E-01, 7.9187E-01, Al]
|
|
- [ 2.1840E-01, 4.9165E-01, 7.5784E-01, Al]
|
|
- [ 2.7779E-01, 7.4617E-01, 4.5916E-01, Al]
|
|
- [ 5.0646E-01, 1.9090E-02, 5.6270E-03, Al]
|
|
- [ 4.9192E-01, 2.5269E-01, 2.2715E-01, Al]
|
|
- [ 7.6108E-01, 2.0690E-03, 2.6071E-01, Al]
|
|
- [ 7.5959E-01, 2.3001E-01, -4.8823E-03, Al]
|
|
- [ 4.7651E-01, 1.3921E-02, 4.7485E-01, Al]
|
|
- [ 5.0740E-01, 2.9650E-01, 7.4873E-01, Al]
|
|
- [ 6.9501E-01, 6.6422E-03, 7.3252E-01, Al]
|
|
- [ 7.2783E-01, 2.5693E-01, 4.8575E-01, Al]
|
|
- [ 5.4800E-01, 5.1716E-01, 1.4174E-02, Al]
|
|
- [ 5.5746E-01, 7.5966E-01, 2.1146E-01, Al]
|
|
- [ 7.8291E-01, 4.8834E-01, 2.5750E-01, Al]
|
|
- [ 7.5380E-01, 7.8766E-01, -2.1319E-02, Al]
|
|
- [ 5.2636E-01, 5.1560E-01, 5.0805E-01, Al]
|
|
- [ 4.9122E-01, 7.2538E-01, 7.5634E-01, Al]
|
|
- [ 7.7977E-01, 5.3234E-01, 7.3563E-01, Al]
|
|
- [ 7.1801E-01, 7.5020E-01, 4.8414E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.70268030E-02, -7.48512015E-02, -3.68454431E-02, ]
|
|
- [ 2.24497327E-02, 2.68810053E-02, -2.66855176E-02, ]
|
|
- [ -2.41204200E-02, 4.82336781E-02, -5.94971777E-02, ]
|
|
- [ 4.23558018E-02, -5.80462134E-02, 6.21461480E-02, ]
|
|
- [ -2.83385259E-02, -4.06657345E-03, -1.01735007E-02, ]
|
|
- [ -5.48195129E-02, 6.67684843E-02, 3.77502984E-03, ]
|
|
- [ 3.52932333E-02, -6.15067894E-02, 3.25152637E-02, ]
|
|
- [ 1.68011821E-02, 1.09166563E-01, -4.67212012E-02, ]
|
|
- [ 7.33513465E-03, -6.22103321E-03, 3.21754120E-02, ]
|
|
- [ 3.93913145E-02, 6.42811069E-02, 6.36861795E-02, ]
|
|
- [ 2.71664618E-02, -2.99479374E-02, 8.23262741E-03, ]
|
|
- [ 2.38930192E-02, 2.28048339E-03, -6.91710076E-02, ]
|
|
- [ 5.19746126E-02, -2.38753240E-02, -7.67937438E-02, ]
|
|
- [ 3.29753183E-02, 9.57442515E-02, -3.37962266E-02, ]
|
|
- [ 6.41111807E-02, 2.65003023E-02, -5.38889424E-02, ]
|
|
- [ -1.54164924E-02, -3.81629159E-02, 5.69198291E-02, ]
|
|
- [ -5.17428200E-02, -2.90338851E-02, -2.18564938E-02, ]
|
|
- [ -3.02920386E-03, 3.67612898E-02, 4.35834318E-02, ]
|
|
- [ -1.20943317E-02, 1.72029435E-02, -1.95650697E-03, ]
|
|
- [ -3.44113304E-02, 5.56710364E-02, -3.55602880E-03, ]
|
|
- [ 8.16818591E-02, -3.04744324E-02, 3.94132668E-02, ]
|
|
- [ -1.09107455E-02, -4.53692617E-02, 2.28616067E-02, ]
|
|
- [ 5.10983755E-02, -1.43744367E-03, -2.11680789E-02, ]
|
|
- [ 2.77712863E-02, -2.42158834E-02, 5.05407280E-02, ]
|
|
- [ -4.13405822E-02, -6.50758631E-02, -3.34003440E-02, ]
|
|
- [ -1.14979908E-01, -8.39102941E-03, 8.14504966E-02, ]
|
|
- [ -6.73601894E-02, -1.67476604E-02, -7.74519148E-03, ]
|
|
- [ 1.93042224E-02, -1.24370829E-02, -2.81469938E-02, ]
|
|
- [ -9.18787834E-02, -6.27801780E-02, -6.42063154E-02, ]
|
|
- [ -2.62517831E-02, 4.78829227E-02, 6.27193812E-03, ]
|
|
- [ -9.60568178E-02, -7.03896693E-02, 5.01926074E-02, ]
|
|
- [ 8.21219090E-02, 6.56563100E-02, 4.18441488E-02, ]
|
|
force_length_stats: {min: 2.11197075E-02, max: 1.41155843E-01, mean: 7.70914422E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.38348495
|
|
2 2.00000 1.29110062
|
|
3 2.00000 1.42669713
|
|
4 2.00000 1.33546197
|
|
5 2.00000 1.24762511
|
|
6 2.00000 1.32873811
|
|
7 2.00000 1.26043486
|
|
8 2.00000 1.36387379
|
|
9 2.00000 1.38569770
|
|
10 2.00000 1.41446942
|
|
11 2.00000 1.21091939
|
|
12 2.00000 1.27630641
|
|
13 2.00000 1.30695229
|
|
14 2.00000 1.38801395
|
|
15 2.00000 1.29070868
|
|
16 2.00000 1.24078837
|
|
17 2.00000 1.28230466
|
|
18 2.00000 1.25048914
|
|
19 2.00000 1.40763174
|
|
20 2.00000 1.31994250
|
|
21 2.00000 1.40797876
|
|
22 2.00000 1.26268703
|
|
23 2.00000 1.23300526
|
|
24 2.00000 1.31316799
|
|
25 2.00000 1.31114493
|
|
26 2.00000 1.44673132
|
|
27 2.00000 1.36903233
|
|
28 2.00000 1.45975181
|
|
29 2.00000 1.36123726
|
|
30 2.00000 1.20618210
|
|
31 2.00000 1.44840748
|
|
32 2.00000 1.43725647
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
5.01135557140880E-03 3.96269911384585E-01 3.77519735267005E-01
|
|
-4.31866269324757E-02 2.98119143673717E+00 3.74811140927282E+00
|
|
3.20681446678677E+00 -1.30592145672768E-01 3.30089882904179E+00
|
|
3.06108234339287E+00 3.49482850392634E+00 -2.56465528583125E-01
|
|
7.41249846367054E-02 -5.99853412282131E-01 6.52537707254470E+00
|
|
-1.06814028693400E-01 2.56015191301211E+00 9.47398051841870E+00
|
|
3.24667117386050E+00 2.43430435938580E-02 9.76031139581834E+00
|
|
3.00854050787884E+00 2.70977143856624E+00 6.71430460673830E+00
|
|
-2.36121436001934E-01 6.14804515853307E+00 -1.21650729683244E-01
|
|
-3.07162794387701E-01 9.36464435402819E+00 2.72493978248671E+00
|
|
2.92078306838029E+00 6.25292687280056E+00 3.28169359274449E+00
|
|
3.29225786210648E+00 9.51794794323354E+00 5.36496662882012E-01
|
|
-8.55923880917173E-02 6.83431259629549E+00 6.64384701308107E+00
|
|
1.60098300887390E-01 9.47451914326356E+00 1.01438302664756E+01
|
|
2.79775954851467E+00 6.29800613524778E+00 9.70789009349791E+00
|
|
3.55848538729314E+00 9.55847346501451E+00 5.88185801947788E+00
|
|
6.48777691719695E+00 2.44539265375484E-01 7.20822295981055E-02
|
|
6.30148303188214E+00 3.23690764154552E+00 2.90979984008878E+00
|
|
9.74942758654950E+00 2.65039344423402E-02 3.33970071107681E+00
|
|
9.73031791711091E+00 2.94641763013371E+00 -6.25423883408064E-02
|
|
6.10407202554037E+00 1.78330382268288E-01 6.08285839616847E+00
|
|
6.49985304371198E+00 3.79812166627648E+00 9.59123584646052E+00
|
|
8.90308314821545E+00 8.50870943022133E-02 9.38356662995696E+00
|
|
9.32345471223633E+00 3.29124567521279E+00 6.22241105763185E+00
|
|
7.01991515613670E+00 6.62481354194953E+00 1.81571396117184E-01
|
|
7.14103512061653E+00 9.73118533291447E+00 2.70878109108732E+00
|
|
1.00291025104542E+01 6.25567976918937E+00 3.29861610410521E+00
|
|
9.65613930641750E+00 1.00898913238157E+01 -2.73095455066166E-01
|
|
6.74264009118009E+00 6.60488612334302E+00 6.50810641687862E+00
|
|
6.29246568872809E+00 9.29206447797937E+00 9.68870285682437E+00
|
|
9.98883733730002E+00 6.81930147512550E+00 9.42343755822953E+00
|
|
9.19764468152165E+00 9.61003830844440E+00 6.20182496970257E+00
|
|
Reduced coordinates (xred)
|
|
3.91206523919500E-04 3.09344193118333E-02 2.94707053291963E-02
|
|
-3.37132138426821E-03 2.32723765553253E-01 2.92592615868292E-01
|
|
2.50336804589131E-01 -1.01945468909265E-02 2.57681407419343E-01
|
|
2.38960370288280E-01 2.72820335981760E-01 -2.00207282266296E-02
|
|
5.78649372651877E-03 -4.68269642687065E-02 5.09397117294668E-01
|
|
-8.33833167005463E-03 1.99855730914295E-01 7.39576933522147E-01
|
|
2.53448179067955E-01 1.90031565916143E-03 7.61929070711815E-01
|
|
2.34858743784453E-01 2.11535631425936E-01 5.24145558683708E-01
|
|
-1.84325867292689E-02 4.79941074046298E-01 -9.49654408143981E-03
|
|
-2.39783602176191E-02 7.31041713819531E-01 2.12719733215199E-01
|
|
2.28008045931326E-01 4.88128561498873E-01 2.56182169613153E-01
|
|
2.57006858868577E-01 7.43009207122056E-01 4.18810821921946E-02
|
|
-6.68168525306146E-03 5.33513863879429E-01 5.18645356212417E-01
|
|
1.24979157601397E-02 7.39618980738763E-01 7.91868092621048E-01
|
|
2.18404336339943E-01 4.91647629605603E-01 7.57836853512717E-01
|
|
2.77789647719995E-01 7.46172791960539E-01 4.59161437898351E-01
|
|
5.06461898297967E-01 1.90897162666264E-02 5.62702807167100E-03
|
|
4.91919050107895E-01 2.52685998559369E-01 2.27150651060795E-01
|
|
7.61079436889110E-01 2.06900346934740E-03 2.60710438023170E-01
|
|
7.59587659415372E-01 2.30009182680227E-01 -4.88230978460628E-03
|
|
4.76508354843120E-01 1.39211851887813E-02 4.74852333814869E-01
|
|
5.07404609189069E-01 2.96496617195666E-01 7.48730354914951E-01
|
|
6.95010394083954E-01 6.64223999236638E-03 7.32518862603978E-01
|
|
7.27826285108223E-01 2.56927843498266E-01 4.85746374522392E-01
|
|
5.48002744429094E-01 5.17159527084273E-01 1.41741917343625E-02
|
|
5.57457854849065E-01 7.59655373373495E-01 2.11458320927972E-01
|
|
7.82911983642018E-01 4.88343463636953E-01 2.57503208751382E-01
|
|
7.53796979423693E-01 7.87657402327534E-01 -2.13189270153135E-02
|
|
5.26357540295089E-01 5.15603912829276E-01 5.08048900615037E-01
|
|
4.91215120119289E-01 7.25375837469116E-01 7.56339020829381E-01
|
|
7.79768722661984E-01 5.32342035528923E-01 7.35631347246645E-01
|
|
7.18005049299114E-01 7.50198150542108E-01 4.84139341897156E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.14980E-01 4.78324E-02 (free atoms)
|
|
4.70268030428488E-02 -7.48512015253426E-02 -3.68454431206060E-02
|
|
2.24497327266082E-02 2.68810052694736E-02 -2.66855176145916E-02
|
|
-2.41204200318373E-02 4.82336780685050E-02 -5.94971777257165E-02
|
|
4.23558017537161E-02 -5.80462133609198E-02 6.21461479701766E-02
|
|
-2.83385258775748E-02 -4.06657345029243E-03 -1.01735006783306E-02
|
|
-5.48195129376898E-02 6.67684842766373E-02 3.77502984218142E-03
|
|
3.52932332937151E-02 -6.15067893684508E-02 3.25152637114085E-02
|
|
1.68011820528494E-02 1.09166563412723E-01 -4.67212011731773E-02
|
|
7.33513465386101E-03 -6.22103321127156E-03 3.21754120167892E-02
|
|
3.93913144956625E-02 6.42811069151722E-02 6.36861794751334E-02
|
|
2.71664617867840E-02 -2.99479374083907E-02 8.23262741130636E-03
|
|
2.38930191654439E-02 2.28048338977530E-03 -6.91710076016808E-02
|
|
5.19746125871272E-02 -2.38753240164308E-02 -7.67937438250296E-02
|
|
3.29753182943260E-02 9.57442515313047E-02 -3.37962265999775E-02
|
|
6.41111806619184E-02 2.65003022817143E-02 -5.38889423615304E-02
|
|
-1.54164924398995E-02 -3.81629158660391E-02 5.69198291154261E-02
|
|
-5.17428199533743E-02 -2.90338850502152E-02 -2.18564937873368E-02
|
|
-3.02920386008023E-03 3.67612897653539E-02 4.35834318453624E-02
|
|
-1.20943317074736E-02 1.72029434754127E-02 -1.95650697465319E-03
|
|
-3.44113303886986E-02 5.56710363814164E-02 -3.55602880424959E-03
|
|
8.16818590799864E-02 -3.04744324343495E-02 3.94132668303943E-02
|
|
-1.09107455008943E-02 -4.53692616590845E-02 2.28616067010649E-02
|
|
5.10983754698636E-02 -1.43744366710150E-03 -2.11680789215570E-02
|
|
2.77712862965818E-02 -2.42158833861431E-02 5.05407279518585E-02
|
|
-4.13405821996860E-02 -6.50758630705476E-02 -3.34003440084471E-02
|
|
-1.14979908190164E-01 -8.39102941036184E-03 8.14504966138897E-02
|
|
-6.73601894421654E-02 -1.67476603618067E-02 -7.74519148010237E-03
|
|
1.93042223850147E-02 -1.24370828876047E-02 -2.81469938070432E-02
|
|
-9.18787833809246E-02 -6.27801780284683E-02 -6.42063153975227E-02
|
|
-2.62517830941895E-02 4.78829226615698E-02 6.27193812422990E-03
|
|
-9.60568177908096E-02 -7.03896692980910E-02 5.01926074380582E-02
|
|
8.21219090491543E-02 6.56563100318532E-02 4.18441488342728E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-6.02413346978894E-01 9.58843891539639E-01 4.71990126374963E-01
|
|
-2.87581076227852E-01 -3.44345677501957E-01 3.41841480642918E-01
|
|
3.08982580607836E-01 -6.17873416057550E-01 7.62158846666428E-01
|
|
-5.42577820465104E-01 7.43571993153382E-01 -7.96092155497962E-01
|
|
3.63016516491734E-01 5.20928058982460E-02 1.30322543689415E-01
|
|
7.02237960731806E-01 -8.55304283583724E-01 -4.83581322783440E-02
|
|
-4.52106318492491E-01 7.87901971809855E-01 -4.16520528143143E-01
|
|
-2.15223142097000E-01 -1.39842367731699E+00 5.98498587028402E-01
|
|
-9.39630749159595E-02 7.96914354363887E-02 -4.12167027935069E-01
|
|
-5.04602738689437E-01 -8.23440979583356E-01 -8.15819959076458E-01
|
|
-3.48002375488703E-01 3.83633078201486E-01 -1.05459957138834E-01
|
|
-3.06069575509336E-01 -2.92129922230216E-02 8.86080607377530E-01
|
|
-6.65794787241100E-01 3.05842900650478E-01 9.83727858398629E-01
|
|
-4.22413827350316E-01 -1.22648386211601E+00 4.32929662745711E-01
|
|
-8.21264224279175E-01 -3.39468872228760E-01 6.90317351651204E-01
|
|
1.97485268155113E-01 4.88866952243961E-01 -7.29143010968608E-01
|
|
6.62825523602724E-01 3.71924067493256E-01 2.79981685415784E-01
|
|
3.88041014476278E-02 -4.70912121894183E-01 -5.58303761939092E-01
|
|
1.54928389172737E-01 -2.20369705920037E-01 2.50628543453074E-02
|
|
4.40809142279229E-01 -7.13145976045944E-01 4.55527289824372E-02
|
|
-1.04634461481463E+00 3.90377479484017E-01 -5.04883948097350E-01
|
|
1.39766649866456E-01 5.81180241852873E-01 -2.92857181840642E-01
|
|
-6.54570189768953E-01 1.84136533755703E-02 2.71163090985145E-01
|
|
-3.55750177459214E-01 3.10205466176493E-01 -6.47426725063307E-01
|
|
5.29572857977978E-01 8.33621805933715E-01 4.27858406748207E-01
|
|
1.47289262391600E+00 1.07489086746735E-01 -1.04338086162393E+00
|
|
8.62884026754139E-01 2.14537529234744E-01 9.92159028601113E-02
|
|
-2.47287088752039E-01 1.59319031790216E-01 3.60562990668224E-01
|
|
1.17696721510964E+00 8.04214080544678E-01 8.22482900242266E-01
|
|
3.36285341436568E-01 -6.13380239294709E-01 -8.03435273713851E-02
|
|
1.23048783590027E+00 9.01691663708546E-01 -6.42967301281525E-01
|
|
-1.05198165491967E+00 -8.41057331508039E-01 -5.36023546567035E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25834E-03 4.30246E-04 (free atoms)
|
|
-2.62265959948884E-06 -7.32751380892555E-04 -6.94060078215489E-05
|
|
3.67183074087073E-04 9.21485370700814E-04 -9.29434455956213E-04
|
|
1.27994879290611E-04 5.21112956545753E-04 -2.49771799417958E-04
|
|
5.80728117751030E-04 -4.83147514683474E-04 -1.98012533856895E-04
|
|
-3.48430008446295E-04 2.91674350267822E-04 2.75592992636442E-04
|
|
1.57792069259902E-04 1.25834352662324E-03 -2.53559463613104E-04
|
|
-3.54456480469123E-05 4.97070196226767E-04 -7.26717820910815E-04
|
|
1.10870322090011E-04 -2.38616441260881E-04 -6.14958484246750E-04
|
|
3.10054378849334E-04 -3.46065810472327E-04 -4.74927045085736E-07
|
|
2.55028384214522E-04 4.91781833487500E-05 1.95667237713614E-04
|
|
-1.03646285104754E-04 -4.37710037219884E-04 -4.31928660923219E-04
|
|
-7.51959955427841E-04 1.46764920890491E-05 1.41594173713133E-04
|
|
1.62439787687889E-04 -3.40996568033037E-04 2.91950670145900E-04
|
|
-2.61120938435255E-04 2.11153275986773E-04 -3.95065928891541E-04
|
|
-3.64171714773372E-04 4.61019328312772E-06 1.01972848000647E-03
|
|
-2.51237722409011E-04 1.35694611340035E-04 2.93169475084814E-04
|
|
-9.79824229001254E-05 2.55435264226238E-04 7.56460974286534E-06
|
|
-4.58115019497342E-05 -2.86639301931915E-04 -4.35522675900377E-05
|
|
-1.21508135811847E-04 2.86908824253839E-04 -1.34312905716617E-04
|
|
-7.75563593743457E-04 3.97217479913368E-04 3.49333927484206E-05
|
|
1.69879377506867E-04 -2.53447356566600E-04 -1.11387088168848E-05
|
|
1.52063030123806E-04 -4.78291284043838E-04 -1.60806980403768E-04
|
|
2.23839665800423E-04 -4.23890476762932E-04 1.73907373312893E-04
|
|
-6.57804720570703E-04 -6.22236849251927E-04 6.64002266784406E-04
|
|
-4.52236576130279E-04 1.32709886332002E-04 1.04447832066908E-04
|
|
-1.80500416039073E-04 8.54245565502700E-04 2.10809608184068E-05
|
|
4.41371200458921E-04 6.81646560556443E-06 -2.04290420935663E-04
|
|
6.30252353152629E-04 -6.83992685199757E-04 7.62008240964813E-04
|
|
1.45369623108585E-04 2.40071046393459E-04 -5.33387649552719E-04
|
|
7.44770091688995E-04 -6.62675119598472E-04 7.50899731573060E-04
|
|
-2.64614880498334E-04 -2.03285301915471E-04 -3.45073814306336E-04
|
|
1.35020824815887E-04 1.15342439193769E-04 5.65345392693006E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.18107157892423E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-7.18480E-02
|
|
Relative =-1.00102E-03
|
|
|
|
--- Iteration: (26/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 26, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.883064096516 -7.188E+01 2.556E-08 4.207E-01
|
|
ETOT 2 -71.883114308712 -5.021E-05 2.605E-10 4.069E-01
|
|
ETOT 3 -71.884084636332 -9.703E-04 1.668E-09 1.114E-03
|
|
ETOT 4 -71.884087406139 -2.770E-06 5.160E-11 6.144E-05
|
|
|
|
At SCF step 4 vres2 = 6.14E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.86248302E-03 sigma(3 2)= 9.02728783E-05
|
|
sigma(2 2)= -3.87488116E-03 sigma(3 1)= 6.89024838E-05
|
|
sigma(3 3)= -3.85242266E-03 sigma(2 1)= -6.06110136E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 26, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.770E-06, res2: 6.144E-05, residm: 5.160E-11, diffor: null, }
|
|
etotal : -7.18840874E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.06447004E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.86248302E-03, -6.06110136E-05, 6.89024838E-05, ]
|
|
- [ -6.06110136E-05, -3.87488116E-03, 9.02728783E-05, ]
|
|
- [ 6.89024838E-05, 9.02728783E-05, -3.85242266E-03, ]
|
|
pressure_GPa: 1.1366E+02
|
|
xred :
|
|
- [ 1.5682E-03, 2.3997E-02, 2.8276E-02, Al]
|
|
- [ -1.8349E-04, 2.3980E-01, 2.8553E-01, Al]
|
|
- [ 2.5067E-01, -5.4260E-03, 2.5455E-01, Al]
|
|
- [ 2.4396E-01, 2.6823E-01, -2.0020E-02, Al]
|
|
- [ 2.7383E-03, -4.4985E-02, 5.1113E-01, Al]
|
|
- [ -8.4850E-03, 2.1007E-01, 7.3783E-01, Al]
|
|
- [ 2.5399E-01, 4.0028E-03, 7.5760E-01, Al]
|
|
- [ 2.3600E-01, 2.1228E-01, 5.1886E-01, Al]
|
|
- [ -1.6080E-02, 4.7737E-01, -8.7498E-03, Al]
|
|
- [ -2.1322E-02, 7.3284E-01, 2.1541E-01, Al]
|
|
- [ 2.2785E-01, 4.8434E-01, 2.5334E-01, Al]
|
|
- [ 2.5229E-01, 7.4314E-01, 4.1334E-02, Al]
|
|
- [ -4.4028E-03, 5.3066E-01, 5.1895E-01, Al]
|
|
- [ 1.1482E-02, 7.4329E-01, 7.8839E-01, Al]
|
|
- [ 2.1724E-01, 4.9226E-01, 7.6373E-01, Al]
|
|
- [ 2.7573E-01, 7.4624E-01, 4.6253E-01, Al]
|
|
- [ 5.0460E-01, 2.0286E-02, 5.2720E-03, Al]
|
|
- [ 4.9152E-01, 2.5149E-01, 2.2778E-01, Al]
|
|
- [ 7.5988E-01, 4.4111E-03, 2.5972E-01, Al]
|
|
- [ 7.5324E-01, 2.3410E-01, -4.7118E-03, Al]
|
|
- [ 4.7956E-01, 1.1505E-02, 4.7566E-01, Al]
|
|
- [ 5.0827E-01, 2.9210E-01, 7.4817E-01, Al]
|
|
- [ 6.9765E-01, 3.7142E-03, 7.3316E-01, Al]
|
|
- [ 7.2375E-01, 2.5201E-01, 4.9166E-01, Al]
|
|
- [ 5.4397E-01, 5.1660E-01, 1.4041E-02, Al]
|
|
- [ 5.5364E-01, 7.6547E-01, 2.1340E-01, Al]
|
|
- [ 7.8454E-01, 4.8800E-01, 2.5585E-01, Al]
|
|
- [ 7.5867E-01, 7.8265E-01, -1.6660E-02, Al]
|
|
- [ 5.2533E-01, 5.1587E-01, 5.0289E-01, Al]
|
|
- [ 4.9584E-01, 7.2185E-01, 7.6172E-01, Al]
|
|
- [ 7.7570E-01, 5.2937E-01, 7.3428E-01, Al]
|
|
- [ 7.2078E-01, 7.5247E-01, 4.8909E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.80509581E-02, -4.20607859E-02, -4.62896531E-02, ]
|
|
- [ 2.32614182E-03, 1.78268326E-03, -1.84650161E-02, ]
|
|
- [ -1.96175589E-02, 2.97625212E-02, -4.24685786E-02, ]
|
|
- [ 2.89472509E-02, -5.41332427E-02, 5.94442458E-02, ]
|
|
- [ -2.07672367E-02, 7.15488319E-03, -1.75520871E-02, ]
|
|
- [ -4.68736923E-02, 5.03147690E-02, 1.17602909E-02, ]
|
|
- [ 3.08683975E-02, -6.17180662E-02, 3.52222657E-02, ]
|
|
- [ 1.67917925E-02, 1.06996862E-01, -3.86124083E-02, ]
|
|
- [ -4.30816829E-04, 2.83697212E-03, 2.74690961E-02, ]
|
|
- [ 3.33426345E-02, 5.53080848E-02, 7.32868154E-02, ]
|
|
- [ 3.61109428E-02, -1.04504250E-02, 1.30724860E-02, ]
|
|
- [ 3.52522299E-02, 3.57433079E-03, -6.95151834E-02, ]
|
|
- [ 4.42695078E-02, -2.44409808E-02, -6.98585064E-02, ]
|
|
- [ 2.43074484E-02, 7.56816721E-02, -3.27544117E-02, ]
|
|
- [ 7.34388728E-02, 2.74878646E-02, -6.08218417E-02, ]
|
|
- [ -1.65862640E-02, -3.04134139E-02, 4.46311268E-02, ]
|
|
- [ -4.34089604E-02, -3.79816844E-02, -2.98394028E-02, ]
|
|
- [ 4.95334388E-04, 3.99699885E-02, 4.87014960E-02, ]
|
|
- [ 6.21908532E-05, 1.80276082E-02, -1.58207417E-03, ]
|
|
- [ -3.67818232E-03, 3.87837688E-02, -4.08117893E-03, ]
|
|
- [ 6.34462147E-02, -2.87193221E-02, 3.56109016E-02, ]
|
|
- [ -2.16823419E-02, -3.31411565E-02, 1.90863590E-02, ]
|
|
- [ 5.34834365E-02, -2.21921674E-03, -6.89851618E-03, ]
|
|
- [ 4.77989476E-02, -7.97831042E-03, 2.17275928E-02, ]
|
|
- [ -4.01938628E-02, -5.88546762E-02, -1.71314496E-02, ]
|
|
- [ -1.06092410E-01, -2.55268859E-02, 7.62168830E-02, ]
|
|
- [ -7.69998696E-02, -9.88076455E-03, 7.16930802E-04, ]
|
|
- [ 3.55198519E-04, -1.19440480E-02, -2.84311407E-02, ]
|
|
- [ -8.62900882E-02, -5.77424558E-02, -5.38888596E-02, ]
|
|
- [ -3.69672523E-02, 5.37495143E-02, -7.81102547E-03, ]
|
|
- [ -7.21636710E-02, -6.60963907E-02, 5.55359678E-02, ]
|
|
- [ 7.24047083E-02, 5.18703026E-02, 2.35188762E-02, ]
|
|
force_length_stats: {min: 1.80970020E-02, max: 1.33102347E-01, mean: 6.89446996E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.38539938
|
|
2 2.00000 1.33395471
|
|
3 2.00000 1.41359856
|
|
4 2.00000 1.34974479
|
|
5 2.00000 1.23691574
|
|
6 2.00000 1.29350344
|
|
7 2.00000 1.25733026
|
|
8 2.00000 1.32394895
|
|
9 2.00000 1.36416636
|
|
10 2.00000 1.41949084
|
|
11 2.00000 1.24905945
|
|
12 2.00000 1.24131112
|
|
13 2.00000 1.33757008
|
|
14 2.00000 1.32938089
|
|
15 2.00000 1.27878851
|
|
16 2.00000 1.21353667
|
|
17 2.00000 1.28201300
|
|
18 2.00000 1.25507729
|
|
19 2.00000 1.38010973
|
|
20 2.00000 1.29021965
|
|
21 2.00000 1.42360992
|
|
22 2.00000 1.25640776
|
|
23 2.00000 1.23480711
|
|
24 2.00000 1.31486434
|
|
25 2.00000 1.28985829
|
|
26 2.00000 1.44252639
|
|
27 2.00000 1.36162628
|
|
28 2.00000 1.42829878
|
|
29 2.00000 1.34391717
|
|
30 2.00000 1.24813513
|
|
31 2.00000 1.45663102
|
|
32 2.00000 1.39563365
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.00884768669300E-02 3.07403457651065E-01 3.62213181966356E-01
|
|
-2.35054781944888E-03 3.07186275410964E+00 3.65763576952727E+00
|
|
3.21107773841229E+00 -6.95073320875685E-02 3.26078486924000E+00
|
|
3.12518164052411E+00 3.43601530728962E+00 -2.56460315804113E-01
|
|
3.50774630815755E-02 -5.76251635584782E-01 6.54753215946373E+00
|
|
-1.08692448442097E-01 2.69097923357299E+00 9.45161110176283E+00
|
|
3.25362198437278E+00 5.12764945419068E-02 9.70488467609857E+00
|
|
3.02319462868095E+00 2.71932309854279E+00 6.64659362142115E+00
|
|
-2.05979026877902E-01 6.11513935110353E+00 -1.12084309684930E-01
|
|
-2.73133170925997E-01 9.38768522848287E+00 2.75933988930516E+00
|
|
2.91873870067599E+00 6.20437733763630E+00 3.24531283317649E+00
|
|
3.23177629498862E+00 9.51960929466567E+00 5.29487098891552E-01
|
|
-5.63998640889371E-02 6.79771868739728E+00 6.64771317367029E+00
|
|
1.47084799829844E-01 9.52152750042372E+00 1.00992605147841E+01
|
|
2.78288329110056E+00 6.30582303701980E+00 9.78333617052943E+00
|
|
3.53213436721512E+00 9.55930376065813E+00 5.92495105226723E+00
|
|
6.46391878257959E+00 2.59864924776916E-01 6.75341712425178E-02
|
|
6.29641523841000E+00 3.22153412969829E+00 2.91788907677849E+00
|
|
9.73401177087497E+00 5.65058110032911E-02 3.32697839518055E+00
|
|
9.64904635841875E+00 2.99878407781028E+00 -6.03582689800415E-02
|
|
6.14311016340521E+00 1.47383371874323E-01 6.09319887495534E+00
|
|
6.51098576243478E+00 3.74180475011701E+00 9.58405403349772E+00
|
|
8.93695560227463E+00 4.75789046682578E-02 9.39180179891504E+00
|
|
9.27118972592469E+00 3.22821592384254E+00 6.29813032463595E+00
|
|
6.96830231015013E+00 6.61768488120998E+00 1.79863565506304E-01
|
|
7.09213728626353E+00 9.80560783365215E+00 2.73365574921122E+00
|
|
1.00499490409625E+01 6.25132212938947E+00 3.27743941240212E+00
|
|
9.71850626353424E+00 1.00258021223944E+01 -2.13413574272509E-01
|
|
6.72947278881779E+00 6.60831649791589E+00 6.44208097923638E+00
|
|
6.35168459545269E+00 9.24683461474095E+00 9.75757942645053E+00
|
|
9.93675487367512E+00 6.78128409062608E+00 9.40616233045490E+00
|
|
9.23325510922726E+00 9.63919036085750E+00 6.26529221817072E+00
|
|
Reduced coordinates (xred)
|
|
1.56818710904996E-03 2.39971473576163E-02 2.82758143611519E-02
|
|
-1.83493194336368E-04 2.39801932405124E-01 2.85529724397133E-01
|
|
2.50669612678555E-01 -5.42602124024735E-03 2.54549950760343E-01
|
|
2.43964218620149E-01 2.68229141864920E-01 -2.00203212961837E-02
|
|
2.73828751612611E-03 -4.49845148778128E-02 5.11126632276637E-01
|
|
-8.48496865277882E-03 2.10068636500623E-01 7.37830687100924E-01
|
|
2.53990787226603E-01 4.00284891037524E-03 7.57602238571317E-01
|
|
2.36002703253783E-01 2.12281272329648E-01 5.18859767480184E-01
|
|
-1.60795493269245E-02 4.77372314684116E-01 -8.74975095120454E-03
|
|
-2.13218712666665E-02 7.32840376930747E-01 2.15405143583541E-01
|
|
2.27848454385323E-01 4.84338589979415E-01 2.53342141543832E-01
|
|
2.52285425057660E-01 7.43138898881005E-01 4.13338875012921E-02
|
|
-4.40279969468674E-03 5.30657196518133E-01 5.18947164220944E-01
|
|
1.14820296510417E-02 7.43288641719260E-01 7.88388798968311E-01
|
|
2.17243035995360E-01 4.92257848323169E-01 7.63726477012445E-01
|
|
2.75732581359494E-01 7.46237608170034E-01 4.62525452948262E-01
|
|
5.04599436579203E-01 2.02860987335610E-02 5.27198838739405E-03
|
|
4.91523437814988E-01 2.51485880538508E-01 2.27782129334777E-01
|
|
7.59876016461746E-01 4.41107033593217E-03 2.59717282996139E-01
|
|
7.53243275442525E-01 2.34097117705721E-01 -4.71180866354735E-03
|
|
4.79555828524997E-01 1.15053373828512E-02 4.75659553080042E-01
|
|
5.08273673882496E-01 2.92100292749181E-01 7.48169713778120E-01
|
|
6.97654613760705E-01 3.71420020829491E-03 7.33161732936381E-01
|
|
7.23746270563989E-01 2.52007488200042E-01 4.91657324327553E-01
|
|
5.43973638575342E-01 5.16603035223261E-01 1.40408716242236E-02
|
|
5.53640693697387E-01 7.65465092400636E-01 2.13400136550447E-01
|
|
7.84539347459994E-01 4.88003288789186E-01 2.55850071225770E-01
|
|
7.58665594343032E-01 7.82654342107293E-01 -1.66599199275963E-02
|
|
5.25329647839015E-01 5.15871701632778E-01 5.02894690026259E-01
|
|
4.95837985593496E-01 7.21845012860340E-01 7.61715802220963E-01
|
|
7.75702956571048E-01 5.29374245950514E-01 7.34282773649875E-01
|
|
7.20784942172307E-01 7.52473876725800E-01 4.89093849974295E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.06997E-01 4.32049E-02 (free atoms)
|
|
2.80509581272312E-02 -4.20607858881971E-02 -4.62896531267582E-02
|
|
2.32614181555708E-03 1.78268325602232E-03 -1.84650160702015E-02
|
|
-1.96175589301582E-02 2.97625211618472E-02 -4.24685785584108E-02
|
|
2.89472508957416E-02 -5.41332427220744E-02 5.94442458355067E-02
|
|
-2.07672366793930E-02 7.15488318826836E-03 -1.75520871437488E-02
|
|
-4.68736922688160E-02 5.03147689628561E-02 1.17602908861706E-02
|
|
3.08683975170854E-02 -6.17180661509112E-02 3.52222656767484E-02
|
|
1.67917924519927E-02 1.06996862383643E-01 -3.86124082866544E-02
|
|
-4.30816829426630E-04 2.83697212361382E-03 2.74690960508877E-02
|
|
3.33426345440321E-02 5.53080847896841E-02 7.32868154476321E-02
|
|
3.61109428109098E-02 -1.04504250178850E-02 1.30724860443404E-02
|
|
3.52522298897824E-02 3.57433079185269E-03 -6.95151833841784E-02
|
|
4.42695077729069E-02 -2.44409808240881E-02 -6.98585064210350E-02
|
|
2.43074484374967E-02 7.56816720665310E-02 -3.27544117120714E-02
|
|
7.34388728037603E-02 2.74878645916226E-02 -6.08218416793503E-02
|
|
-1.65862640383204E-02 -3.04134138511247E-02 4.46311267622863E-02
|
|
-4.34089604454628E-02 -3.79816844495843E-02 -2.98394027611361E-02
|
|
4.95334388095983E-04 3.99699885279899E-02 4.87014960181772E-02
|
|
6.21908532430760E-05 1.80276081786934E-02 -1.58207417179249E-03
|
|
-3.67818231614569E-03 3.87837688025548E-02 -4.08117893378404E-03
|
|
6.34462146833070E-02 -2.87193220777584E-02 3.56109016415533E-02
|
|
-2.16823419036381E-02 -3.31411565075574E-02 1.90863589530734E-02
|
|
5.34834364910731E-02 -2.21921674267989E-03 -6.89851618299516E-03
|
|
4.77989475517574E-02 -7.97831042183751E-03 2.17275928437246E-02
|
|
-4.01938628432199E-02 -5.88546761880237E-02 -1.71314495865672E-02
|
|
-1.06092410429414E-01 -2.55268858619346E-02 7.62168829521859E-02
|
|
-7.69998696017383E-02 -9.88076455222676E-03 7.16930801927255E-04
|
|
3.55198518681990E-04 -1.19440479536338E-02 -2.84311407296478E-02
|
|
-8.62900882378100E-02 -5.77424558447492E-02 -5.38888596158153E-02
|
|
-3.69672523442631E-02 5.37495143243240E-02 -7.81102547091258E-03
|
|
-7.21636710106563E-02 -6.60963906681960E-02 5.55359677532661E-02
|
|
7.24047083258074E-02 5.18703025729590E-02 2.35188761675795E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-3.59332773609832E-01 5.38798667227805E-01 5.92970456553772E-01
|
|
-2.97978766572863E-02 -2.28361725096459E-02 2.36536855859282E-01
|
|
2.51300929895327E-01 -3.81257896083262E-01 5.44022491333242E-01
|
|
-3.70814283974450E-01 6.93446839269773E-01 -7.61480789152841E-01
|
|
2.66028301863024E-01 -9.16540536417176E-02 2.24842236311423E-01
|
|
6.00451997963534E-01 -6.44532190414187E-01 -1.50649326251845E-01
|
|
-3.95424172193864E-01 7.90608427393173E-01 -4.51197223319147E-01
|
|
-2.15102861310026E-01 -1.37062980713447E+00 4.94624950152043E-01
|
|
5.51876358495513E-03 -3.63416129034931E-02 -3.51879120411871E-01
|
|
-4.27119148509051E-01 -7.08496566155853E-01 -9.38804105884167E-01
|
|
-4.62581177407754E-01 1.33869944479107E-01 -1.67458546228001E-01
|
|
-4.51581064888112E-01 -4.57871774436330E-02 8.90489499151325E-01
|
|
-5.67092394570938E-01 3.13088964356569E-01 8.94887467253458E-01
|
|
-3.11378414484333E-01 -9.69482219172262E-01 4.19584014031635E-01
|
|
-9.40751960616170E-01 -3.52119545418686E-01 7.79127791912477E-01
|
|
2.12470042330884E-01 3.89595831432907E-01 -5.71724733824887E-01
|
|
5.56068783306379E-01 4.86545377799175E-01 3.82242749370153E-01
|
|
-6.34523351150955E-03 -5.12015553043551E-01 -6.23866163992850E-01
|
|
-7.96664830043804E-04 -2.30933660769062E-01 2.02663701406619E-02
|
|
4.71175154698262E-02 -4.96820078360727E-01 5.22799021417736E-02
|
|
-8.12746010093163E-01 3.67894515816085E-01 -4.56175650028298E-01
|
|
2.77750799785604E-01 4.24538214861810E-01 -2.44496258188870E-01
|
|
-6.85122821450647E-01 2.84281664737294E-02 8.83699923041679E-02
|
|
-6.12304518138013E-01 1.02202156503739E-01 -2.78330464328112E-01
|
|
5.14883383021647E-01 7.53928401968584E-01 2.19453869203925E-01
|
|
1.35904377760079E+00 3.26999407891383E-01 -9.76338270617501E-01
|
|
9.86368329598268E-01 1.26572593914025E-01 -9.18388357268814E-03
|
|
-4.55009302431629E-03 1.53003254286050E-01 3.64202912746789E-01
|
|
1.10537603032635E+00 7.39680859371238E-01 6.90316291678594E-01
|
|
4.73550502530010E-01 -6.88531278494591E-01 1.00059236282390E-01
|
|
9.24416625646507E-01 8.46694764459591E-01 -7.11415746919339E-01
|
|
-9.27504313653593E-01 -6.64458575959604E-01 -3.01276803706693E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.30235E-03 4.30246E-04 (free atoms)
|
|
1.09177131030490E-04 -8.53959856498136E-04 -1.22173092540797E-04
|
|
4.04839002137816E-04 9.22781538906339E-04 -9.20933082199659E-04
|
|
6.97919782203839E-05 5.90339484385136E-04 -3.58731927276481E-04
|
|
6.28062041490920E-04 -5.56313649648138E-04 -6.45872095446331E-05
|
|
-3.79959644323976E-04 2.51708383402848E-04 2.42891165447414E-04
|
|
3.73246688720910E-05 1.30235151835176E-03 -2.38483112358553E-04
|
|
3.61727630899689E-05 3.46389897660590E-04 -6.15002774651857E-04
|
|
1.36181170761633E-04 -1.33958030224121E-05 -6.61392005890697E-04
|
|
3.08431170618175E-04 -3.38565868592367E-04 6.68419954361311E-05
|
|
3.15847377098803E-04 1.74734546032943E-04 2.94461592940277E-04
|
|
-4.96938338486940E-05 -4.77919798201734E-04 -3.90036887863441E-04
|
|
-6.59037316300181E-04 1.50481811595563E-05 -1.55055955495812E-06
|
|
2.52038916780131E-04 -3.58874512596020E-04 1.20416661867459E-04
|
|
-1.70753778043137E-04 3.93321019597542E-04 -4.32186597099243E-04
|
|
-2.22672117488542E-04 5.44002844068992E-05 8.47149524612103E-04
|
|
-2.60270331858911E-04 4.84016342324151E-05 3.92650110613917E-04
|
|
-1.96345809902029E-04 1.90898400425813E-04 -2.49548386012701E-05
|
|
-4.99879398630781E-05 -1.99437890194883E-04 3.94867069177173E-05
|
|
-1.49063861446633E-04 2.96693514975677E-04 -1.31365881710529E-04
|
|
-8.16386809684838E-04 4.91186259120798E-04 2.66006102273962E-05
|
|
3.24375708300554E-04 -2.92799341437355E-04 6.74299377305639E-05
|
|
1.28082008160523E-04 -5.43324725703125E-04 -9.90852336611529E-05
|
|
3.02022159929688E-04 -3.91800244316732E-04 1.08368752408642E-04
|
|
-5.76915651221166E-04 -6.35715622993665E-04 7.41390631574365E-04
|
|
-4.98190251849473E-04 -7.05895997959722E-06 1.68340571639689E-05
|
|
-3.93125159150519E-04 7.89091666697161E-04 1.76103952214152E-04
|
|
2.88653425352167E-04 -2.82721866546512E-05 -2.13993829512474E-04
|
|
6.33874743560763E-04 -6.59076403591506E-04 6.55076944729380E-04
|
|
-4.24983706965334E-05 1.01270854235344E-04 -6.25530750732253E-04
|
|
6.48251069216860E-04 -5.24067548289682E-04 7.15687503208278E-04
|
|
-4.46200889663007E-04 -3.25418180950731E-04 -2.33349203994363E-04
|
|
2.87976430719749E-04 2.37383409079911E-04 6.21966840100594E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.18840874061387E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-7.33716E-02
|
|
Relative =-1.02121E-03
|
|
|
|
--- Iteration: (27/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 27, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.950460894997 -7.195E+01 1.539E-07 1.742E-01
|
|
ETOT 2 -71.950547226615 -8.633E-05 1.904E-10 1.426E-01
|
|
ETOT 3 -71.950885164946 -3.379E-04 2.458E-09 1.765E-04
|
|
|
|
At SCF step 3 vres2 = 1.77E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.83012308E-03 sigma(3 2)= 8.19123776E-05
|
|
sigma(2 2)= -3.80929764E-03 sigma(3 1)= 6.43766559E-05
|
|
sigma(3 3)= -3.77805218E-03 sigma(2 1)= -7.24642112E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 27, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.379E-04, res2: 1.765E-04, residm: 2.458E-09, diffor: null, }
|
|
etotal : -7.19508852E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.05765645E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.83012308E-03, -7.24642112E-05, 6.43766559E-05, ]
|
|
- [ -7.24642112E-05, -3.80929764E-03, 8.19123776E-05, ]
|
|
- [ 6.43766559E-05, 8.19123776E-05, -3.77805218E-03, ]
|
|
pressure_GPa: 1.1197E+02
|
|
xred :
|
|
- [ 3.0800E-03, 1.6960E-02, 2.6470E-02, Al]
|
|
- [ 2.7917E-03, 2.4636E-01, 2.7874E-01, Al]
|
|
- [ 2.5068E-01, -5.7597E-04, 2.5102E-01, Al]
|
|
- [ 2.4902E-01, 2.6317E-01, -1.9116E-02, Al]
|
|
- [ -3.8851E-04, -4.3177E-02, 5.1245E-01, Al]
|
|
- [ -9.3328E-03, 2.2025E-01, 7.3640E-01, Al]
|
|
- [ 2.5496E-01, 5.0036E-03, 7.5415E-01, Al]
|
|
- [ 2.3731E-01, 2.1460E-01, 5.1340E-01, Al]
|
|
- [ -1.3916E-02, 4.7505E-01, -7.6435E-03, Al]
|
|
- [ -1.8365E-02, 7.3534E-01, 2.1900E-01, Al]
|
|
- [ 2.2825E-01, 4.8068E-01, 2.5092E-01, Al]
|
|
- [ 2.4847E-01, 7.4331E-01, 3.9773E-02, Al]
|
|
- [ -1.6282E-03, 5.2765E-01, 5.1816E-01, Al]
|
|
- [ 1.0915E-02, 7.4782E-01, 7.8468E-01, Al]
|
|
- [ 2.1729E-01, 4.9324E-01, 7.6823E-01, Al]
|
|
- [ 2.7358E-01, 7.4584E-01, 4.6631E-01, Al]
|
|
- [ 5.0222E-01, 2.0812E-02, 4.4910E-03, Al]
|
|
- [ 4.9117E-01, 2.5099E-01, 2.2910E-01, Al]
|
|
- [ 7.5877E-01, 6.8450E-03, 2.5878E-01, Al]
|
|
- [ 7.4734E-01, 2.3846E-01, -4.6166E-03, Al]
|
|
- [ 4.8333E-01, 8.8408E-03, 4.7695E-01, Al]
|
|
- [ 5.0875E-01, 2.8754E-01, 7.4794E-01, Al]
|
|
- [ 7.0091E-01, 9.8018E-04, 7.3365E-01, Al]
|
|
- [ 7.2071E-01, 2.4735E-01, 4.9744E-01, Al]
|
|
- [ 5.3965E-01, 5.1520E-01, 1.3657E-02, Al]
|
|
- [ 5.4851E-01, 7.7043E-01, 2.1635E-01, Al]
|
|
- [ 7.8487E-01, 4.8754E-01, 2.5434E-01, Al]
|
|
- [ 7.6316E-01, 7.7786E-01, -1.2796E-02, Al]
|
|
- [ 5.2307E-01, 5.1524E-01, 4.9732E-01, Al]
|
|
- [ 4.9954E-01, 7.1941E-01, 7.6656E-01, Al]
|
|
- [ 7.7086E-01, 5.2563E-01, 7.3388E-01, Al]
|
|
- [ 7.2445E-01, 7.5536E-01, 4.9402E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.26099816E-02, -1.27900543E-02, -5.12660510E-02, ]
|
|
- [ -1.47784098E-02, -2.39083421E-02, -1.30470300E-02, ]
|
|
- [ -1.38871479E-02, 1.19782492E-02, -2.40924649E-02, ]
|
|
- [ 1.30029496E-02, -4.38207440E-02, 5.12649813E-02, ]
|
|
- [ -9.82930385E-03, 2.02673263E-02, -2.31957927E-02, ]
|
|
- [ -3.50376779E-02, 3.14638495E-02, 1.56949967E-02, ]
|
|
- [ 2.37521685E-02, -5.56030456E-02, 3.20171484E-02, ]
|
|
- [ 1.74698671E-02, 9.74125160E-02, -2.62634715E-02, ]
|
|
- [ -5.91135514E-03, 1.23282678E-02, 2.24292436E-02, ]
|
|
- [ 2.62202270E-02, 4.30391102E-02, 7.96547454E-02, ]
|
|
- [ 4.53802653E-02, 1.05939019E-02, 1.47328441E-02, ]
|
|
- [ 4.32538895E-02, 3.21850306E-03, -6.72256071E-02, ]
|
|
- [ 3.18300391E-02, -2.34002215E-02, -5.76112102E-02, ]
|
|
- [ 1.50045141E-02, 5.13152383E-02, -3.20674526E-02, ]
|
|
- [ 7.84165146E-02, 2.66415970E-02, -6.20680096E-02, ]
|
|
- [ -1.72422101E-02, -2.00267635E-02, 3.39292282E-02, ]
|
|
- [ -3.17657158E-02, -4.32897600E-02, -3.35693542E-02, ]
|
|
- [ 5.65956644E-03, 3.83322151E-02, 5.18057937E-02, ]
|
|
- [ 9.01939612E-03, 1.72229484E-02, -4.13324646E-03, ]
|
|
- [ 1.95340898E-02, 2.31798009E-02, -4.01768911E-03, ]
|
|
- [ 3.93691992E-02, -2.45656571E-02, 3.04747630E-02, ]
|
|
- [ -3.23571426E-02, -2.36409124E-02, 1.59490634E-02, ]
|
|
- [ 5.43027932E-02, -1.52387579E-03, 9.41436051E-03, ]
|
|
- [ 6.19690180E-02, 7.70659393E-03, -2.83525482E-03, ]
|
|
- [ -3.90803883E-02, -5.01634872E-02, -2.29119154E-03, ]
|
|
- [ -9.14495714E-02, -3.92670469E-02, 6.53551837E-02, ]
|
|
- [ -8.15728716E-02, -2.34217192E-04, 6.84001370E-03, ]
|
|
- [ -1.85226592E-02, -1.38916133E-02, -2.30931479E-02, ]
|
|
- [ -7.36879864E-02, -4.79178351E-02, -4.18200415E-02, ]
|
|
- [ -4.45592637E-02, 5.87794868E-02, -2.16665341E-02, ]
|
|
- [ -4.53040155E-02, -5.88050036E-02, 5.32662180E-02, ]
|
|
- [ 5.81912399E-02, 2.93689751E-02, 7.43496563E-03, ]
|
|
force_length_stats: {min: 1.98761964E-02, max: 1.19063954E-01, mean: 6.21363632E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.32648243
|
|
2 2.00000 1.24872871
|
|
3 2.00000 1.30460476
|
|
4 2.00000 1.36050956
|
|
5 2.00000 1.21103193
|
|
6 2.00000 1.24185442
|
|
7 2.00000 1.31351652
|
|
8 2.00000 1.34662430
|
|
9 2.00000 1.34122029
|
|
10 2.00000 1.37713760
|
|
11 2.00000 1.27432928
|
|
12 2.00000 1.26022886
|
|
13 2.00000 1.30689800
|
|
14 2.00000 1.31679182
|
|
15 2.00000 1.32744267
|
|
16 2.00000 1.19058809
|
|
17 2.00000 1.30063627
|
|
18 2.00000 1.27384223
|
|
19 2.00000 1.39312739
|
|
20 2.00000 1.32215225
|
|
21 2.00000 1.36710600
|
|
22 2.00000 1.27084107
|
|
23 2.00000 1.23411649
|
|
24 2.00000 1.22367620
|
|
25 2.00000 1.31674336
|
|
26 2.00000 1.44278362
|
|
27 2.00000 1.37254626
|
|
28 2.00000 1.45466594
|
|
29 2.00000 1.32545924
|
|
30 2.00000 1.28893520
|
|
31 2.00000 1.47930346
|
|
32 2.00000 1.28337309
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.94552829727855E-02 2.17258827540702E-01 3.39083108896727E-01
|
|
3.57620823363064E-02 3.15582836902328E+00 3.57060200576009E+00
|
|
3.21118920030278E+00 -7.37823449867002E-03 3.21552111927682E+00
|
|
3.18993198039041E+00 3.37123533832553E+00 -2.44879734289577E-01
|
|
-4.97682738241439E-03 -5.53092424337938E-01 6.56454594151903E+00
|
|
-1.19552624507457E-01 2.82142813826199E+00 9.43327180596301E+00
|
|
3.26604323242383E+00 6.40963696585568E-02 9.66062826072625E+00
|
|
3.03997880280481E+00 2.74896763675884E+00 6.57663039980844E+00
|
|
-1.78265133391128E-01 6.08534556825762E+00 -9.79128640028647E-02
|
|
-2.35257613621496E-01 9.41970419905190E+00 2.80533557419146E+00
|
|
2.92388535679577E+00 6.15756917257733E+00 3.21430759206002E+00
|
|
3.18286405754033E+00 9.52183745944311E+00 5.09485851309152E-01
|
|
-2.08573273389009E-02 6.75921175549740E+00 6.63767482818211E+00
|
|
1.39817021014962E-01 9.57961706375982E+00 1.00517792375858E+01
|
|
2.78346517450335E+00 6.31838470526014E+00 9.84106965157996E+00
|
|
3.50460315800821E+00 9.55414696745091E+00 5.97338326877263E+00
|
|
6.43346327802714E+00 2.66602182046409E-01 5.75291572985341E-02
|
|
6.29183810033808E+00 3.21513993119227E+00 2.93483289689109E+00
|
|
9.71980718196391E+00 8.76845732553153E-02 3.31493759955134E+00
|
|
9.57338022705112E+00 3.05462970316706E+00 -5.91387823514154E-02
|
|
6.19146681835271E+00 1.13250960095365E-01 6.10966965009607E+00
|
|
6.51703025085249E+00 3.68341474719455E+00 9.58114760609810E+00
|
|
8.97860830041282E+00 1.25561266476534E-02 9.39805302607825E+00
|
|
9.23229820793665E+00 3.16853528632919E+00 6.37219086950310E+00
|
|
6.91287707545980E+00 6.59964975655073E+00 1.74952514430256E-01
|
|
7.02638323487551E+00 9.86927046033687E+00 2.77143750223803E+00
|
|
1.00541795894966E+01 6.24537933383168E+00 3.25804955572149E+00
|
|
9.77609118836833E+00 9.96437218277993E+00 -1.63910526500109E-01
|
|
6.70052614871468E+00 6.60023566246179E+00 6.37069736151720E+00
|
|
6.39909841630974E+00 9.21558976769731E+00 9.81957737913605E+00
|
|
9.87467096418708E+00 6.73335271243052E+00 9.40104555512998E+00
|
|
9.28019519480146E+00 9.67617570195315E+00 6.32840258782324E+00
|
|
Reduced coordinates (xred)
|
|
3.08003770279356E-03 1.69600958267527E-02 2.64701880481442E-02
|
|
2.79173164217848E-03 2.46356625216493E-01 2.78735519575339E-01
|
|
2.50678313840966E-01 -5.75974590060111E-04 2.51016480817863E-01
|
|
2.49018889960219E-01 2.63172157558589E-01 -1.91162946361887E-02
|
|
-3.88511114942576E-04 -4.31766139217750E-02 5.12454796371509E-01
|
|
-9.33275757279136E-03 2.20252001425604E-01 7.36399048084544E-01
|
|
2.54960439689604E-01 5.00361980160475E-03 7.54147405208919E-01
|
|
2.37312943232226E-01 2.14595443931213E-01 5.13398157674352E-01
|
|
-1.39160915996197E-02 4.75046492447902E-01 -7.64347103847500E-03
|
|
-1.83651532881730E-02 7.35339906249173E-01 2.18995751303002E-01
|
|
2.28250223012941E-01 4.80684556797606E-01 2.50921748014053E-01
|
|
2.48467139542571E-01 7.43312838364021E-01 3.97725098601992E-02
|
|
-1.62820666189703E-03 5.27651190905340E-01 5.18163530693373E-01
|
|
1.09146776748604E-02 7.47823346117082E-01 7.84682219952056E-01
|
|
2.17288460148584E-01 4.93238462549582E-01 7.68233384198279E-01
|
|
2.73583384700095E-01 7.45835048200695E-01 4.66306266102469E-01
|
|
5.02221957691424E-01 2.08120360691966E-02 4.49095685390586E-03
|
|
4.91166128051372E-01 2.50986723746469E-01 2.29104831919679E-01
|
|
7.58767149255574E-01 6.84500962180447E-03 2.58777330175749E-01
|
|
7.47336473618355E-01 2.38456651301097E-01 -4.61661064413859E-03
|
|
4.83330743040805E-01 8.84082436341649E-03 4.76945327876352E-01
|
|
5.08745530901833E-01 2.87542134831737E-01 7.47942826393294E-01
|
|
7.00906190508417E-01 9.80181627451472E-04 7.33649728811729E-01
|
|
7.20710242618006E-01 2.47348578167775E-01 4.97438787627096E-01
|
|
5.39646922362201E-01 5.15195141026598E-01 1.36574952716828E-02
|
|
5.48507668608549E-01 7.70434852485314E-01 2.16349531790634E-01
|
|
7.84869601053599E-01 4.87539370322535E-01 2.54336421211670E-01
|
|
7.63160904634530E-01 7.77858874533953E-01 -1.27955133879866E-02
|
|
5.23069956964456E-01 5.15240879192957E-01 4.97322198401030E-01
|
|
4.99539298697092E-01 7.19405914730469E-01 7.66555611173775E-01
|
|
7.70856437485331E-01 5.25632530244381E-01 7.33883337637001E-01
|
|
7.24449273598865E-01 7.55361100855047E-01 4.94020498659114E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.74125E-02 3.86434E-02 (free atoms)
|
|
1.26099816360111E-02 -1.27900542940798E-02 -5.12660510290471E-02
|
|
-1.47784097936450E-02 -2.39083421342918E-02 -1.30470300238322E-02
|
|
-1.38871478864935E-02 1.19782491770021E-02 -2.40924649039013E-02
|
|
1.30029496310914E-02 -4.38207440345998E-02 5.12649813395095E-02
|
|
-9.82930385012628E-03 2.02673262613100E-02 -2.31957927132741E-02
|
|
-3.50376779413619E-02 3.14638495243973E-02 1.56949966533513E-02
|
|
2.37521685464350E-02 -5.56030456463517E-02 3.20171483829113E-02
|
|
1.74698671133957E-02 9.74125160054857E-02 -2.62634715080128E-02
|
|
-5.91135513788693E-03 1.23282678360526E-02 2.24292435754264E-02
|
|
2.62202269597515E-02 4.30391101726537E-02 7.96547453587080E-02
|
|
4.53802652816671E-02 1.05939019227175E-02 1.47328440504709E-02
|
|
4.32538895467101E-02 3.21850306232169E-03 -6.72256071340681E-02
|
|
3.18300390630961E-02 -2.34002214603229E-02 -5.76112101606116E-02
|
|
1.50045141251615E-02 5.13152382752475E-02 -3.20674526010722E-02
|
|
7.84165146211829E-02 2.66415969609770E-02 -6.20680096111967E-02
|
|
-1.72422100920233E-02 -2.00267635093209E-02 3.39292282468265E-02
|
|
-3.17657158243753E-02 -4.32897600013541E-02 -3.35693541786676E-02
|
|
5.65956644168138E-03 3.83322151225171E-02 5.18057937244919E-02
|
|
9.01939612497767E-03 1.72229483993185E-02 -4.13324645626073E-03
|
|
1.95340897637220E-02 2.31798009049374E-02 -4.01768910789458E-03
|
|
3.93691992114793E-02 -2.45656571231704E-02 3.04747629693962E-02
|
|
-3.23571425550197E-02 -2.36409123672460E-02 1.59490634304891E-02
|
|
5.43027932134519E-02 -1.52387578936798E-03 9.41436051065474E-03
|
|
6.19690179929790E-02 7.70659393498204E-03 -2.83525482438904E-03
|
|
-3.90803882966931E-02 -5.01634872034893E-02 -2.29119154227013E-03
|
|
-9.14495714245980E-02 -3.92670469032508E-02 6.53551837254277E-02
|
|
-8.15728715601572E-02 -2.34217192436534E-04 6.84001370336729E-03
|
|
-1.85226591674350E-02 -1.38916132518916E-02 -2.30931478806651E-02
|
|
-7.36879863578574E-02 -4.79178350642914E-02 -4.18200415412315E-02
|
|
-4.45592637334975E-02 5.87794868333423E-02 -2.16665341164862E-02
|
|
-4.53040155260968E-02 -5.88050035592654E-02 5.32662180272352E-02
|
|
5.81912398744731E-02 2.93689751414680E-02 7.43496563461512E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-1.61533864757302E-01 1.63840595507162E-01 6.56718113682094E-01
|
|
1.89311429456592E-01 3.06265862740278E-01 1.67132454605290E-01
|
|
1.77894364425982E-01 -1.53441371957397E-01 3.08624475418976E-01
|
|
-1.66567784774280E-01 5.61343731083223E-01 -6.56704410959116E-01
|
|
1.25913382320118E-01 -2.59624449407382E-01 2.97138104657041E-01
|
|
4.48832654428846E-01 -4.03051912407530E-01 -2.01052907129430E-01
|
|
-3.04265279079833E-01 7.12275014729766E-01 -4.10139670785094E-01
|
|
-2.23788997722599E-01 -1.24785433003027E+00 3.36435070017644E-01
|
|
7.57244593163315E-02 -1.57925110979834E-01 -2.87318610201212E-01
|
|
-3.35881107354416E-01 -5.51331001311693E-01 -1.02037728804505E+00
|
|
-5.81321198258156E-01 -1.35707883630011E-01 -1.88727732286532E-01
|
|
-5.54082325093356E-01 -4.12290242283408E-02 8.61160027387413E-01
|
|
-4.07742800398262E-01 2.99756836906737E-01 7.37999602157435E-01
|
|
-1.92207825943319E-01 -6.57348202305920E-01 4.10784067819735E-01
|
|
-1.00451555229735E+00 -3.41278857070116E-01 7.95091203119430E-01
|
|
2.20872711278818E-01 2.56542840554401E-01 -4.34633413841847E-01
|
|
4.06918819710248E-01 5.54541825617346E-01 4.30023427028732E-01
|
|
-7.24990461179385E-02 -4.91035675719444E-01 -6.63632217610741E-01
|
|
-1.15538464360964E-01 -2.20625968995271E-01 5.29468871047000E-02
|
|
-2.50231689873279E-01 -2.96933249592248E-01 5.14665974721296E-02
|
|
-5.04319441899050E-01 3.14686067747813E-01 -3.90381713637966E-01
|
|
4.14494996129802E-01 3.02840087424421E-01 -2.04307502544565E-01
|
|
-6.95618781064319E-01 1.95208488618038E-02 -1.20597958141487E-01
|
|
-7.93823120490061E-01 -9.87214683071199E-02 3.63196143004236E-02
|
|
5.00619774080638E-01 6.42594271076698E-01 2.93501636564804E-02
|
|
1.17146900994910E+00 5.03010870830643E-01 -8.37199903522729E-01
|
|
1.04494848468561E+00 3.00032223511200E-03 -8.76205755401350E-02
|
|
2.37275263934842E-01 1.77951565756732E-01 2.95823224351320E-01
|
|
9.43943105244153E-01 6.13827467173573E-01 5.35714732143176E-01
|
|
5.70804168426103E-01 -7.52965226335115E-01 2.77548302032188E-01
|
|
5.80344438889300E-01 7.53292095594189E-01 -6.82340252928883E-01
|
|
-7.45429782792000E-01 -3.76216571562206E-01 -9.52419097794197E-02
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.31208E-03 4.30246E-04 (free atoms)
|
|
1.73410771893962E-04 -8.99114323031976E-04 -1.93820337959167E-04
|
|
3.96200220024590E-04 8.76337759127264E-04 -8.91094211086196E-04
|
|
2.15485795829586E-05 6.18879998703200E-04 -4.29284910133587E-04
|
|
6.47142445013046E-04 -6.21283876899788E-04 5.93573518872052E-05
|
|
-3.97347445431868E-04 2.34786445898161E-04 1.96182618504610E-04
|
|
-6.48835965820748E-05 1.31207770868149E-03 -2.04028341118548E-04
|
|
9.78403651718747E-05 1.98207687069784E-04 -4.99470712537700E-04
|
|
1.58097587868229E-04 1.98879334379760E-04 -6.91621399298085E-04
|
|
2.90305127020711E-04 -3.14558547198349E-04 1.19677451830008E-04
|
|
3.61494297201760E-04 2.77418414946749E-04 4.04919755422128E-04
|
|
1.63089127950982E-05 -4.78704960065753E-04 -3.37863881884331E-04
|
|
-5.48196734688564E-04 1.95904463369370E-05 -1.36964669498379E-04
|
|
3.25740299752021E-04 -3.77346688908352E-04 -3.24067185215761E-05
|
|
-1.01268788661976E-04 5.28920434459652E-04 -4.62570959641953E-04
|
|
-7.02177300768955E-05 1.02821411296939E-04 6.67024491743400E-04
|
|
-2.70713556384487E-04 -2.23347161627782E-05 4.60176755072782E-04
|
|
-2.73429532680657E-04 1.09927749979385E-04 -7.36382905425085E-05
|
|
-4.83865956475678E-05 -1.08405589058705E-04 1.26612863681415E-04
|
|
-1.48629332178260E-04 3.07365467696060E-04 -1.24289977627732E-04
|
|
-7.87564652369348E-04 5.43788488490788E-04 1.69948970409264E-05
|
|
4.39837428442823E-04 -3.27148683164931E-04 1.35266559560283E-04
|
|
8.57469797221036E-05 -5.76262661451777E-04 -5.02289900966555E-05
|
|
3.80072663957245E-04 -3.63994787529955E-04 7.25487257130458E-05
|
|
-4.56426936595671E-04 -6.15905718479003E-04 7.52018456430988E-04
|
|
-5.37926554948888E-04 -1.27477495665089E-04 -3.35645900865687E-05
|
|
-5.77485720182621E-04 6.92365220197462E-04 3.15966501963822E-04
|
|
1.24250495304826E-04 -5.18890496908963E-05 -2.03541933807228E-04
|
|
6.01907296073796E-04 -6.30081101612027E-04 5.47288806139892E-04
|
|
-2.13094582965148E-04 -2.45219480111686E-05 -6.90604853209706E-04
|
|
5.34306832198477E-04 -3.82633675359568E-04 6.56547593990075E-04
|
|
-5.74352229730468E-04 -4.32635936170859E-04 -1.11218300013095E-04
|
|
4.15713687100973E-04 3.32933191197342E-04 6.35630248082437E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.19508851649463E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.67978E-02
|
|
Relative =-9.28811E-04
|
|
|
|
--- Iteration: (28/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 28, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.004514848999 -7.200E+01 5.167E-07 1.949E-01
|
|
ETOT 2 -72.004611508753 -9.666E-05 1.369E-09 1.657E-01
|
|
ETOT 3 -72.005007286849 -3.958E-04 3.581E-09 7.423E-04
|
|
|
|
At SCF step 3 vres2 = 7.42E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.80528897E-03 sigma(3 2)= 7.51020725E-05
|
|
sigma(2 2)= -3.75665981E-03 sigma(3 1)= 5.48922127E-05
|
|
sigma(3 3)= -3.72037950E-03 sigma(2 1)= -7.49213617E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 28, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.958E-04, res2: 7.423E-04, residm: 3.581E-09, diffor: null, }
|
|
etotal : -7.20050073E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.05205481E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.80528897E-03, -7.49213617E-05, 5.48922127E-05, ]
|
|
- [ -7.49213617E-05, -3.75665981E-03, 7.51020725E-05, ]
|
|
- [ 5.48922127E-05, 7.51020725E-05, -3.72037950E-03, ]
|
|
pressure_GPa: 1.1065E+02
|
|
xred :
|
|
- [ 4.6831E-03, 1.0201E-02, 2.4002E-02, Al]
|
|
- [ 5.3409E-03, 2.5210E-01, 2.7220E-01, Al]
|
|
- [ 2.5047E-01, 4.1312E-03, 2.4735E-01, Al]
|
|
- [ 2.5393E-01, 2.5778E-01, -1.7489E-02, Al]
|
|
- [ -3.4554E-03, -4.1180E-02, 5.1334E-01, Al]
|
|
- [ -1.0659E-02, 2.3023E-01, 7.3530E-01, Al]
|
|
- [ 2.5623E-01, 5.0866E-03, 7.5141E-01, Al]
|
|
- [ 2.3880E-01, 2.1824E-01, 5.0790E-01, Al]
|
|
- [ -1.1989E-02, 4.7307E-01, -6.2685E-03, Al]
|
|
- [ -1.5206E-02, 7.3833E-01, 2.2356E-01, Al]
|
|
- [ 2.2932E-01, 4.7744E-01, 2.4889E-01, Al]
|
|
- [ 2.4557E-01, 7.4352E-01, 3.7288E-02, Al]
|
|
- [ 1.4467E-03, 5.2449E-01, 5.1655E-01, Al]
|
|
- [ 1.0615E-02, 7.5284E-01, 7.8073E-01, Al]
|
|
- [ 2.1853E-01, 4.9456E-01, 7.7149E-01, Al]
|
|
- [ 2.7131E-01, 7.4515E-01, 4.7035E-01, Al]
|
|
- [ 4.9952E-01, 2.0640E-02, 3.2490E-03, Al]
|
|
- [ 4.9092E-01, 2.5111E-01, 2.3113E-01, Al]
|
|
- [ 7.5787E-01, 9.3787E-03, 2.5784E-01, Al]
|
|
- [ 7.4213E-01, 2.4288E-01, -4.5893E-03, Al]
|
|
- [ 4.8745E-01, 5.9797E-03, 4.7861E-01, Al]
|
|
- [ 5.0869E-01, 2.8293E-01, 7.4798E-01, Al]
|
|
- [ 7.0477E-01, -1.5933E-03, 7.3425E-01, Al]
|
|
- [ 7.1883E-01, 2.4312E-01, 5.0279E-01, Al]
|
|
- [ 5.3501E-01, 5.1311E-01, 1.3265E-02, Al]
|
|
- [ 5.4232E-01, 7.7447E-01, 2.2010E-01, Al]
|
|
- [ 7.8393E-01, 4.8710E-01, 2.5303E-01, Al]
|
|
- [ 7.6707E-01, 7.7317E-01, -9.5442E-03, Al]
|
|
- [ 5.1984E-01, 5.1392E-01, 4.9148E-01, Al]
|
|
- [ 5.0231E-01, 7.1803E-01, 7.7074E-01, Al]
|
|
- [ 7.6564E-01, 5.2124E-01, 7.3433E-01, Al]
|
|
- [ 7.2876E-01, 7.5850E-01, 4.9873E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 7.41251290E-04, 1.22230554E-02, -5.23341850E-02, ]
|
|
- [ -2.92621596E-02, -4.76491797E-02, -8.28423291E-03, ]
|
|
- [ -8.39606579E-03, -4.13266179E-03, -6.09749943E-03, ]
|
|
- [ -4.57431314E-03, -2.81496059E-02, 3.94760641E-02, ]
|
|
- [ 3.69957891E-03, 3.49394767E-02, -2.75937886E-02, ]
|
|
- [ -2.18848340E-02, 1.11987002E-02, 1.69189308E-02, ]
|
|
- [ 1.58029993E-02, -4.59958707E-02, 2.46899193E-02, ]
|
|
- [ 1.82237013E-02, 8.27033628E-02, -1.11666417E-02, ]
|
|
- [ -8.35745490E-03, 2.21484580E-02, 1.66124485E-02, ]
|
|
- [ 1.93289397E-02, 2.95477976E-02, 8.08473305E-02, ]
|
|
- [ 5.35259451E-02, 3.18554912E-02, 1.39647334E-02, ]
|
|
- [ 4.72714124E-02, 1.55576060E-03, -6.22549846E-02, ]
|
|
- [ 1.74906033E-02, -2.07583375E-02, -4.36526958E-02, ]
|
|
- [ 6.75288675E-03, 2.54268134E-02, -3.08654773E-02, ]
|
|
- [ 7.88258815E-02, 2.40072651E-02, -5.92746475E-02, ]
|
|
- [ -1.70964443E-02, -9.14516478E-03, 2.55762884E-02, ]
|
|
- [ -1.70610141E-02, -4.60889193E-02, -3.26218677E-02, ]
|
|
- [ 1.20261324E-02, 3.18457607E-02, 5.19477648E-02, ]
|
|
- [ 1.39321671E-02, 1.42131561E-02, -8.33465669E-03, ]
|
|
- [ 3.55165727E-02, 8.44906693E-03, -3.43476526E-03, ]
|
|
- [ 1.36672877E-02, -1.83675112E-02, 2.54089921E-02, ]
|
|
- [ -4.17203398E-02, -1.68494202E-02, 1.26900660E-02, ]
|
|
- [ 5.33899610E-02, 9.93687397E-04, 2.61737855E-02, ]
|
|
- [ 7.08586747E-02, 2.19743414E-02, -2.29753860E-02, ]
|
|
- [ -3.84743667E-02, -3.95310665E-02, 9.28363608E-03, ]
|
|
- [ -7.34227256E-02, -4.91983444E-02, 5.16256702E-02, ]
|
|
- [ -8.13005184E-02, 9.95564279E-03, 1.14384353E-02, ]
|
|
- [ -3.44025905E-02, -1.66544960E-02, -1.51664098E-02, ]
|
|
- [ -5.72132177E-02, -3.65158222E-02, -2.80759397E-02, ]
|
|
- [ -4.88674434E-02, 6.27479661E-02, -3.35360563E-02, ]
|
|
- [ -2.05931982E-02, -4.87006134E-02, 4.56979971E-02, ]
|
|
- [ 4.15726909E-02, 1.95121095E-03, -6.68282775E-03, ]
|
|
force_length_stats: {min: 1.11692575E-02, max: 1.02355183E-01, mean: 5.68965946E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26965668
|
|
2 2.00000 1.25692380
|
|
3 2.00000 1.39136731
|
|
4 2.00000 1.30161129
|
|
5 2.00000 1.25443533
|
|
6 2.00000 1.22488548
|
|
7 2.00000 1.25635901
|
|
8 2.00000 1.29416900
|
|
9 2.00000 1.30787552
|
|
10 2.00000 1.38591024
|
|
11 2.00000 1.29622316
|
|
12 2.00000 1.24990957
|
|
13 2.00000 1.28130156
|
|
14 2.00000 1.30673319
|
|
15 2.00000 1.31592058
|
|
16 2.00000 1.21893943
|
|
17 2.00000 1.25085364
|
|
18 2.00000 1.29040235
|
|
19 2.00000 1.37924318
|
|
20 2.00000 1.34030093
|
|
21 2.00000 1.36955106
|
|
22 2.00000 1.27801527
|
|
23 2.00000 1.26816149
|
|
24 2.00000 1.28615451
|
|
25 2.00000 1.32122366
|
|
26 2.00000 1.40401669
|
|
27 2.00000 1.35727922
|
|
28 2.00000 1.39116078
|
|
29 2.00000 1.24346817
|
|
30 2.00000 1.28987337
|
|
31 2.00000 1.39592498
|
|
32 2.00000 1.32637530
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
5.99906882590383E-02 1.30669208400924E-01 3.07463299919667E-01
|
|
6.84164886902933E-02 3.22946384530922E+00 3.48686373629969E+00
|
|
3.20857215688430E+00 5.29204713414464E-02 3.16858015728632E+00
|
|
3.25287646096237E+00 3.30222486389939E+00 -2.24033072552346E-01
|
|
-4.42639126757730E-02 -5.27519244294972E-01 6.57587084468817E+00
|
|
-1.36547783937794E-01 2.94927098480389E+00 9.41924082660879E+00
|
|
3.28228324915202E+00 6.51595606597647E-02 9.62562087197300E+00
|
|
3.05905745777765E+00 2.79570571337175E+00 6.50622530485604E+00
|
|
-1.53572895998579E-01 6.05997060002198E+00 -8.02995382058913E-02
|
|
-1.94791175848120E-01 9.45800327717503E+00 2.86384598387269E+00
|
|
2.93757765573176E+00 6.11598399218227E+00 3.18827376673990E+00
|
|
3.14571558779214E+00 9.52454643391894E+00 4.77657421668019E-01
|
|
1.85321270438099E-02 6.71870893930402E+00 6.61702324379841E+00
|
|
1.35977851029309E-01 9.64385542712377E+00 1.00012072504360E+01
|
|
2.79937265774790E+00 6.33532184767929E+00 9.88275986160167E+00
|
|
3.47554467355544E+00 9.54541291093444E+00 6.02520704824619E+00
|
|
6.39883142205544E+00 2.64404365112085E-01 4.16193608641306E-02
|
|
6.28867763603713E+00 3.21668637242600E+00 2.96078815415229E+00
|
|
9.70832490447624E+00 1.20141585909232E-01 3.30289653432080E+00
|
|
9.50662912198930E+00 3.11126222134966E+00 -5.87885057756919E-02
|
|
6.24428601029383E+00 7.66001817579108E-02 6.13100412292826E+00
|
|
6.51632835288768E+00 3.62431857896709E+00 9.58156161554842E+00
|
|
9.02810033873645E+00 -2.04104067739601E-02 9.40572856391685E+00
|
|
9.20816368653848E+00 3.11437740926691E+00 6.44071626843271E+00
|
|
6.85352116317212E+00 6.57299836004251E+00 1.69922738015361E-01
|
|
6.94713190630496E+00 9.92095871782806E+00 2.81948444253032E+00
|
|
1.00421425161826E+01 6.23979022250576E+00 3.24130363023356E+00
|
|
9.82617499117411E+00 9.90435072610044E+00 -1.22260728508603E-01
|
|
6.65908756703401E+00 6.58330926510083E+00 6.29591926063475E+00
|
|
6.43459344704225E+00 9.19796282925767E+00 9.87316148823310E+00
|
|
9.80788464582887E+00 6.67712200290615E+00 9.40670965829559E+00
|
|
9.33538100408113E+00 9.71642873641286E+00 6.38872638894212E+00
|
|
Reduced coordinates (xred)
|
|
4.68311383755178E-03 1.02005627166998E-02 2.40018188852199E-02
|
|
5.34086562765756E-03 2.52104905957004E-01 2.72198574262271E-01
|
|
2.50474016930859E-01 4.13118433578816E-03 2.47352080974732E-01
|
|
2.53932588677781E-01 2.57784923021030E-01 -1.74889205739536E-02
|
|
-3.45541863198852E-03 -4.11802688754857E-02 5.13338863753955E-01
|
|
-1.06594679108348E-02 2.30231926994839E-01 7.35303733536986E-01
|
|
2.56228200558315E-01 5.08661675720255E-03 7.51414587976035E-01
|
|
2.38802299592322E-01 2.18244005727693E-01 5.07902053462610E-01
|
|
-1.19885164713957E-02 4.73065620610615E-01 -6.26850415346536E-03
|
|
-1.52061807843966E-02 7.38329685962142E-01 2.23563308655167E-01
|
|
2.29319098808100E-01 4.77438250755837E-01 2.48889443149095E-01
|
|
2.45567180936154E-01 7.43524311781338E-01 3.72878549311490E-02
|
|
1.44669219701873E-03 5.24489378556129E-01 5.16551385152101E-01
|
|
1.06149766611482E-02 7.52838050517078E-01 7.80734367715538E-01
|
|
2.18530262119274E-01 4.94560643846939E-01 7.71487889274135E-01
|
|
2.71314962806826E-01 7.45153232703703E-01 4.70351838270585E-01
|
|
4.99518456054289E-01 2.06404656605843E-02 3.24897430633338E-03
|
|
4.90919409526708E-01 2.51107445154254E-01 2.31131003446705E-01
|
|
7.57870796602361E-01 9.37873426301578E-03 2.57837356309196E-01
|
|
7.42125614519071E-01 2.42877612907858E-01 -4.58926664915628E-03
|
|
4.87454021100221E-01 5.97971754550436E-03 4.78610782429997E-01
|
|
5.08690737930342E-01 2.82928850817103E-01 7.47975145632195E-01
|
|
7.04769737606280E-01 -1.59331824933334E-03 7.34248912093431E-01
|
|
7.18826205038133E-01 2.43120796976339E-01 5.02788155225036E-01
|
|
5.35013361684006E-01 5.13114626076698E-01 1.32648507428073E-02
|
|
5.42320991905149E-01 7.74469845263705E-01 2.20100268737730E-01
|
|
7.83929938812066E-01 4.87103061866180E-01 2.53029167075219E-01
|
|
7.67070647242319E-01 7.73173358790042E-01 -9.54416303736169E-03
|
|
5.19835095006558E-01 5.13919536697957E-01 4.91484719799747E-01
|
|
5.02310183219535E-01 7.18029885187953E-01 7.70738601735605E-01
|
|
7.65642829494838E-01 5.21242935433735E-01 7.34325500257267E-01
|
|
7.28757299303757E-01 7.58503414239880E-01 4.98729616623116E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.27034E-02 3.53375E-02 (free atoms)
|
|
7.41251289637148E-04 1.22230553775746E-02 -5.23341849982882E-02
|
|
-2.92621595528480E-02 -4.76491796556330E-02 -8.28423291098119E-03
|
|
-8.39606579266395E-03 -4.13266178622182E-03 -6.09749942567062E-03
|
|
-4.57431314177937E-03 -2.81496058526733E-02 3.94760641157259E-02
|
|
3.69957891048555E-03 3.49394767288140E-02 -2.75937885957842E-02
|
|
-2.18848339804283E-02 1.11987001734248E-02 1.69189307877630E-02
|
|
1.58029992947393E-02 -4.59958707207406E-02 2.46899193306230E-02
|
|
1.82237012727517E-02 8.27033627926645E-02 -1.11666417240333E-02
|
|
-8.35745489657809E-03 2.21484579985084E-02 1.66124485475609E-02
|
|
1.93289396826674E-02 2.95477975851191E-02 8.08473304592860E-02
|
|
5.35259450529378E-02 3.18554911892089E-02 1.39647334100058E-02
|
|
4.72714124370451E-02 1.55576059897738E-03 -6.22549845713935E-02
|
|
1.74906033032808E-02 -2.07583374881657E-02 -4.36526958322301E-02
|
|
6.75288675110277E-03 2.54268133614104E-02 -3.08654772699798E-02
|
|
7.88258815009518E-02 2.40072651166300E-02 -5.92746474894257E-02
|
|
-1.70964443375620E-02 -9.14516478139065E-03 2.55762884156234E-02
|
|
-1.70610141127653E-02 -4.60889193095961E-02 -3.26218677427034E-02
|
|
1.20261324184991E-02 3.18457606774092E-02 5.19477647604989E-02
|
|
1.39321670862627E-02 1.42131561223233E-02 -8.33465669316867E-03
|
|
3.55165727111775E-02 8.44906693345810E-03 -3.43476525623325E-03
|
|
1.36672876564842E-02 -1.83675111712781E-02 2.54089921076281E-02
|
|
-4.17203398174950E-02 -1.68494201525345E-02 1.26900660012791E-02
|
|
5.33899610140787E-02 9.93687397203595E-04 2.61737855182228E-02
|
|
7.08586747173991E-02 2.19743413604761E-02 -2.29753859984145E-02
|
|
-3.84743666634377E-02 -3.95310664638367E-02 9.28363607950571E-03
|
|
-7.34227256388464E-02 -4.91983443730647E-02 5.16256702424939E-02
|
|
-8.13005183538143E-02 9.95564278729638E-03 1.14384352802146E-02
|
|
-3.44025904686995E-02 -1.66544959530325E-02 -1.51664098157382E-02
|
|
-5.72132176996981E-02 -3.65158222288707E-02 -2.80759397323334E-02
|
|
-4.88674434183635E-02 6.27479661490229E-02 -3.35360563297393E-02
|
|
-2.05931981655536E-02 -4.87006133658451E-02 4.56979970814998E-02
|
|
4.15726909410326E-02 1.95121095336190E-03 -6.68282775181327E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-9.49542902025186E-03 -1.56577339386730E-01 6.70400909828072E-01
|
|
3.74848263871983E-01 6.10385991388659E-01 1.06121023589669E-01
|
|
1.07553602804025E-01 5.29393974815015E-02 7.81089676428407E-02
|
|
5.85969513461938E-02 3.60596450972745E-01 -5.05688381322449E-01
|
|
-4.73916058433199E-02 -4.47574696896107E-01 3.53476431911995E-01
|
|
2.80344723289286E-01 -1.43455349221572E-01 -2.16731503391243E-01
|
|
-2.02436420965610E-01 5.89207103932688E-01 -3.16277866625281E-01
|
|
-2.33445613303949E-01 -1.05943007737403E+00 1.43044680484867E-01
|
|
1.07058997225165E-01 -2.83721746960893E-01 -2.12805465894255E-01
|
|
-2.47603717334970E-01 -3.78507287065376E-01 -1.03565430318345E+00
|
|
-6.85667356128134E-01 -4.08068842133766E-01 -1.78888234982175E-01
|
|
-6.05546793318547E-01 -1.99292932729002E-02 7.97486352359551E-01
|
|
-2.24054628315027E-01 2.65914303223403E-01 5.59191033610868E-01
|
|
-8.65044792816264E-02 -3.25717479159667E-01 3.95386763828441E-01
|
|
-1.00975954202719E+00 -3.07533066144031E-01 7.59308234339543E-01
|
|
2.19005451964169E-01 1.17149560849614E-01 -3.27632254604135E-01
|
|
2.18551590784524E-01 5.90399056355926E-01 4.17886125784031E-01
|
|
-1.54054756280974E-01 -4.07944194277612E-01 -6.65450866581991E-01
|
|
-1.78471060375026E-01 -1.82070529926961E-01 1.06766952239491E-01
|
|
-4.54967296430183E-01 -1.08232547417598E-01 4.39993429323479E-02
|
|
-1.75077954879563E-01 2.35287818104073E-01 -3.25489188898716E-01
|
|
5.34437553062111E-01 2.15841072153967E-01 -1.62559745476385E-01
|
|
-6.83925400590348E-01 -1.27291355581781E-02 -3.35286192488434E-01
|
|
-9.07699623129882E-01 -2.81491312827699E-01 2.94314694639690E-01
|
|
4.92856636958637E-01 5.06392961401748E-01 -1.18923378178468E-01
|
|
9.40545115433623E-01 6.30230791418958E-01 -6.61324835806346E-01
|
|
1.04145964011236E+00 -1.27531784105267E-01 -1.46526355939549E-01
|
|
4.40697183904041E-01 2.13344093158346E-01 1.94281709739606E-01
|
|
7.32901318733132E-01 4.67767682751834E-01 3.59652787971191E-01
|
|
6.25991950189236E-01 -8.03801446368984E-01 4.29596881583960E-01
|
|
2.63798868500742E-01 6.23854857216475E-01 -5.85391342614012E-01
|
|
-5.32546170954628E-01 -2.49950123125659E-02 8.56070235007279E-02
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.29583E-03 4.30246E-04 (free atoms)
|
|
2.00323649832774E-04 -8.86509457321638E-04 -2.75464519009122E-04
|
|
3.54620012096908E-04 7.89912402318449E-04 -8.56614793911533E-04
|
|
-1.28103300631743E-05 6.14160210858221E-04 -4.62812103975965E-04
|
|
6.40591251352181E-04 -6.71704019008562E-04 1.63521367945914E-04
|
|
-3.98053264276866E-04 2.44740370077631E-04 1.41702409475478E-04
|
|
-1.40307514508529E-04 1.29583239205376E-03 -1.62052488413180E-04
|
|
1.44149655559418E-04 6.86380106432421E-05 -3.96924823878200E-04
|
|
1.80152909759273E-04 3.84763341836401E-04 -7.04380367938991E-04
|
|
2.62700784614071E-04 -2.76441330127964E-04 1.59789979463554E-04
|
|
3.93331220696154E-04 3.53390084632548E-04 5.25482634057842E-04
|
|
9.52751020489548E-05 -4.43086022376196E-04 -2.85778061594881E-04
|
|
-4.30811244776150E-04 2.48155409371739E-05 -2.61102341757739E-04
|
|
3.76329926219107E-04 -3.96630025353334E-04 -1.54921262019690E-04
|
|
-5.54337765243335E-05 6.14354443943673E-04 -4.92282229789783E-04
|
|
8.40761896228635E-05 1.48400821062144E-04 4.97491225297788E-04
|
|
-2.84089561784865E-04 -7.00134385065017E-05 5.03361343234833E-04
|
|
-3.26960128703065E-04 2.19993573007625E-05 -1.30550261534753E-04
|
|
-3.87023712090991E-05 -2.36330999139269E-05 2.16044873030785E-04
|
|
-1.28654620264266E-04 3.19423771764450E-04 -1.20838279885855E-04
|
|
-7.13845998542563E-04 5.64462784962239E-04 7.80102437622107E-06
|
|
5.08070319016824E-04 -3.55396236905286E-04 1.90123513197104E-04
|
|
2.62201604650530E-05 -5.89585091750985E-04 -1.22171054162104E-05
|
|
4.58030382540627E-04 -3.40978395638317E-04 7.00060223255958E-05
|
|
-3.14966743149132E-04 -5.70738977855572E-04 7.14987100906078E-04
|
|
-5.76292808291117E-04 -2.24979491281002E-04 -4.98915529948443E-05
|
|
-7.28786074923312E-04 5.77765499422670E-04 4.31566891514138E-04
|
|
-4.05894176520498E-05 -5.78341196217384E-05 -1.81092148725615E-04
|
|
5.39607728906778E-04 -6.09297553015863E-04 4.56703446194604E-04
|
|
-3.54268515088761E-04 -1.26252500036397E-04 -7.33707894987570E-04
|
|
4.14982314723098E-04 -2.44042627376722E-04 5.79235809158980E-04
|
|
-6.47056428112406E-04 -5.23389095885547E-04 3.68595432842522E-06
|
|
5.13167190415610E-04 3.87852450162189E-04 6.19126641326592E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20050072868495E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-5.41221E-02
|
|
Relative =-7.51926E-04
|
|
|
|
--- Iteration: (29/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 29, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.042502699893 -7.204E+01 3.797E-07 6.713E-01
|
|
ETOT 2 -72.042558427028 -5.573E-05 5.801E-08 6.575E-01
|
|
ETOT 3 -72.044120191580 -1.562E-03 5.507E-09 7.183E-04
|
|
|
|
At SCF step 3 vres2 = 7.18E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.78553638E-03 sigma(3 2)= 6.72808874E-05
|
|
sigma(2 2)= -3.72098817E-03 sigma(3 1)= 4.40808776E-05
|
|
sigma(3 3)= -3.68326134E-03 sigma(2 1)= -7.00179026E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 29, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.562E-03, res2: 7.183E-04, residm: 5.507E-09, diffor: null, }
|
|
etotal : -7.20441202E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04807953E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.78553638E-03, -7.00179026E-05, 4.40808776E-05, ]
|
|
- [ -7.00179026E-05, -3.72098817E-03, 6.72808874E-05, ]
|
|
- [ 4.40808776E-05, 6.72808874E-05, -3.68326134E-03, ]
|
|
pressure_GPa: 1.0974E+02
|
|
xred :
|
|
- [ 6.2144E-03, 3.9803E-03, 2.0854E-02, Al]
|
|
- [ 7.3064E-03, 2.5682E-01, 2.6587E-01, Al]
|
|
- [ 2.5015E-01, 8.5304E-03, 2.4378E-01, Al]
|
|
- [ 2.5852E-01, 2.5224E-01, -1.5337E-02, Al]
|
|
- [ -6.3061E-03, -3.8749E-02, 5.1375E-01, Al]
|
|
- [ -1.2255E-02, 2.3987E-01, 7.3453E-01, Al]
|
|
- [ 2.5767E-01, 4.4559E-03, 7.4920E-01, Al]
|
|
- [ 2.4050E-01, 2.2298E-01, 5.0252E-01, Al]
|
|
- [ -1.0290E-02, 4.7153E-01, -4.7086E-03, Al]
|
|
- [ -1.1913E-02, 7.4162E-01, 2.2914E-01, Al]
|
|
- [ 2.3116E-01, 4.7485E-01, 2.4718E-01, Al]
|
|
- [ 2.4355E-01, 7.4375E-01, 3.3972E-02, Al]
|
|
- [ 4.6318E-03, 5.2117E-01, 5.1435E-01, Al]
|
|
- [ 1.0435E-02, 7.5798E-01, 7.7652E-01, Al]
|
|
- [ 2.2092E-01, 4.9618E-01, 7.7366E-01, Al]
|
|
- [ 2.6890E-01, 7.4437E-01, 4.7458E-01, Al]
|
|
- [ 4.9669E-01, 1.9767E-02, 1.5683E-03, Al]
|
|
- [ 4.9087E-01, 2.5171E-01, 2.3385E-01, Al]
|
|
- [ 7.5724E-01, 1.2000E-02, 2.5682E-01, Al]
|
|
- [ 7.3773E-01, 2.4720E-01, -4.6163E-03, Al]
|
|
- [ 4.9157E-01, 2.9838E-03, 4.8058E-01, Al]
|
|
- [ 5.0800E-01, 2.7830E-01, 7.4820E-01, Al]
|
|
- [ 7.0926E-01, -4.0180E-03, 7.3522E-01, Al]
|
|
- [ 7.1813E-01, 2.3945E-01, 5.0751E-01, Al]
|
|
- [ 5.3003E-01, 5.1053E-01, 1.3036E-02, Al]
|
|
- [ 5.3532E-01, 7.7754E-01, 2.2445E-01, Al]
|
|
- [ 7.8179E-01, 4.8684E-01, 2.5197E-01, Al]
|
|
- [ 7.7025E-01, 7.6847E-01, -6.6954E-03, Al]
|
|
- [ 5.1589E-01, 5.1210E-01, 4.8552E-01, Al]
|
|
- [ 5.0418E-01, 7.1769E-01, 7.7419E-01, Al]
|
|
- [ 7.6038E-01, 5.1633E-01, 7.3545E-01, Al]
|
|
- [ 7.3348E-01, 7.6151E-01, 5.0309E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.34460500E-03, 3.30909484E-02, -4.97770395E-02, ]
|
|
- [ -4.07305071E-02, -6.70958180E-02, -2.76175359E-03, ]
|
|
- [ -4.45332788E-03, -1.80690069E-02, 1.06388010E-02, ]
|
|
- [ -2.29530359E-02, -8.81947250E-03, 2.56058670E-02, ]
|
|
- [ 1.84880949E-02, 5.08444884E-02, -3.08258411E-02, ]
|
|
- [ -8.72680860E-03, -9.61220308E-03, 1.69092842E-02, ]
|
|
- [ 7.93833752E-03, -3.47463603E-02, 1.54410810E-02, ]
|
|
- [ 1.79376721E-02, 6.48053253E-02, 5.24522331E-03, ]
|
|
- [ -7.94000099E-03, 3.19301643E-02, 9.53191913E-03, ]
|
|
- [ 1.33911161E-02, 1.67650394E-02, 7.51817227E-02, ]
|
|
- [ 5.80548526E-02, 5.11578652E-02, 1.12836456E-02, ]
|
|
- [ 4.69766695E-02, -7.48583757E-04, -5.47880497E-02, ]
|
|
- [ 3.35291768E-03, -1.71098779E-02, -3.04125582E-02, ]
|
|
- [ 1.25209014E-04, -6.45662112E-05, -2.84532356E-02, ]
|
|
- [ 7.44366749E-02, 1.95674207E-02, -5.42006449E-02, ]
|
|
- [ -1.60680140E-02, 9.02084690E-04, 1.97726588E-02, ]
|
|
- [ 9.12024160E-05, -4.73485878E-02, -2.77207410E-02, ]
|
|
- [ 1.89829878E-02, 2.09563656E-02, 4.84399661E-02, ]
|
|
- [ 1.51516805E-02, 9.26482197E-03, -1.29488501E-02, ]
|
|
- [ 4.57975475E-02, -5.90885511E-03, -2.66426678E-03, ]
|
|
- [ -9.73656763E-03, -1.03320224E-02, 2.17970590E-02, ]
|
|
- [ -4.83010101E-02, -1.27122360E-02, 8.65028443E-03, ]
|
|
- [ 5.06356807E-02, 5.78967034E-03, 4.16348659E-02, ]
|
|
- [ 7.50457278E-02, 3.38255401E-02, -3.82260360E-02, ]
|
|
- [ -3.81147775E-02, -2.74146137E-02, 1.62967754E-02, ]
|
|
- [ -5.41995335E-02, -5.55484020E-02, 3.68366252E-02, ]
|
|
- [ -7.61551716E-02, 1.86363564E-02, 1.50210892E-02, ]
|
|
- [ -4.49992242E-02, -1.89418525E-02, -7.27261438E-03, ]
|
|
- [ -3.96819993E-02, -2.57615842E-02, -1.26527311E-02, ]
|
|
- [ -4.95172953E-02, 6.48785714E-02, -4.22950967E-02, ]
|
|
- [ -1.09739664E-03, -3.60270523E-02, 3.54962051E-02, ]
|
|
- [ 2.46129043E-02, -2.61535674E-02, -1.87836142E-02, ]
|
|
force_length_stats: {min: 2.13184316E-02, max: 9.41350755E-02, mean: 5.44038485E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26847363
|
|
2 2.00000 1.33417378
|
|
3 2.00000 1.32244885
|
|
4 2.00000 1.34159066
|
|
5 2.00000 1.26513651
|
|
6 2.00000 1.23050373
|
|
7 2.00000 1.21196198
|
|
8 2.00000 1.27648250
|
|
9 2.00000 1.31965980
|
|
10 2.00000 1.31381640
|
|
11 2.00000 1.29972974
|
|
12 2.00000 1.24127717
|
|
13 2.00000 1.24786242
|
|
14 2.00000 1.25788617
|
|
15 2.00000 1.29101574
|
|
16 2.00000 1.20425067
|
|
17 2.00000 1.26966208
|
|
18 2.00000 1.35035733
|
|
19 2.00000 1.35942363
|
|
20 2.00000 1.32444562
|
|
21 2.00000 1.35288282
|
|
22 2.00000 1.26906741
|
|
23 2.00000 1.32466150
|
|
24 2.00000 1.34075986
|
|
25 2.00000 1.28689142
|
|
26 2.00000 1.40498051
|
|
27 2.00000 1.35144212
|
|
28 2.00000 1.39177097
|
|
29 2.00000 1.27390805
|
|
30 2.00000 1.26632016
|
|
31 2.00000 1.34316495
|
|
32 2.00000 1.37079511
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
7.96070006401829E-02 5.09876622657947E-02 2.67143854287799E-01
|
|
9.35948036291452E-02 3.28986382248428E+00 3.40583369758193E+00
|
|
3.20443198870840E+00 1.09273824015462E-01 3.12287012992177E+00
|
|
3.31165104030363E+00 3.23123335845798E+00 -1.96468316767291E-01
|
|
-8.07814761849310E-02 -4.96369574379760E-01 6.58115605411057E+00
|
|
-1.56985159427097E-01 3.07269292895032E+00 9.40928078563118E+00
|
|
3.30080299848439E+00 5.70795856316731E-02 9.59730827078337E+00
|
|
3.08074684203214E+00 2.85635939327014E+00 6.43726708737758E+00
|
|
-1.31813192293638E-01 6.04028845807753E+00 -6.03178054103927E-02
|
|
-1.52605412654461E-01 9.50015321359888E+00 2.93529442776741E+00
|
|
2.96113529447317E+00 6.08285070577369E+00 3.16634999058605E+00
|
|
3.11983472054182E+00 9.52742223548459E+00 4.35179999796963E-01
|
|
5.93335660286013E-02 6.67620626071401E+00 6.58881821198673E+00
|
|
1.33672144949717E-01 9.70978446191464E+00 9.94716087689516E+00
|
|
2.83002937361797E+00 6.35612357272367E+00 9.91057517072652E+00
|
|
3.44461602498540E+00 9.53532512316331E+00 6.07939520707688E+00
|
|
6.36262559629594E+00 2.53214206166341E-01 2.00895759787116E-02
|
|
6.28805732191699E+00 3.22444474965126E+00 2.99566062315402E+00
|
|
9.70019118352691E+00 1.53722729612348E-01 3.28983347613558E+00
|
|
9.45035910034226E+00 3.16662555411828E+00 -5.91350554913536E-02
|
|
6.29706491593231E+00 3.82220509889137E-02 6.15625196479749E+00
|
|
6.50741964862138E+00 3.56495966492094E+00 9.58446148301524E+00
|
|
9.08557325374588E+00 -5.14700203633928E-02 9.41817732264267E+00
|
|
9.19928193355426E+00 3.06737145816153E+00 6.50114644283256E+00
|
|
6.78964326263046E+00 6.53991920097726E+00 1.66988237148129E-01
|
|
6.85748573394841E+00 9.96024419610979E+00 2.87523864975671E+00
|
|
1.00146664344681E+01 6.23645818683084E+00 3.22768666529299E+00
|
|
9.86686265584881E+00 9.84415304913107E+00 -8.57686999147206E-02
|
|
6.60849481659761E+00 6.56004625027829E+00 6.21947395742506E+00
|
|
6.45859132128898E+00 9.19364845295795E+00 9.91733904588380E+00
|
|
9.74049490544670E+00 6.61418661129843E+00 9.42110900350141E+00
|
|
9.39591735800093E+00 9.75497862701430E+00 6.44459966548978E+00
|
|
Reduced coordinates (xred)
|
|
6.21444189228594E-03 3.98030150396524E-03 2.08543211778141E-02
|
|
7.30638591952734E-03 2.56819970529608E-01 2.65873044307723E-01
|
|
2.50150818790663E-01 8.53035316279956E-03 2.43783772827617E-01
|
|
2.58520768173585E-01 2.52243041253551E-01 -1.53371051340587E-02
|
|
-6.30612616588064E-03 -3.87486006541577E-02 5.13751448408320E-01
|
|
-1.22548914462995E-02 2.39866739184256E-01 7.34526212773706E-01
|
|
2.57673926501514E-01 4.45586148568876E-03 7.49204392723136E-01
|
|
2.40495459955670E-01 2.22978875352860E-01 5.02518898312067E-01
|
|
-1.02898666895892E-02 4.71529153636029E-01 -4.70864991494088E-03
|
|
-1.19129908395363E-02 7.41620079125596E-01 2.29140860871773E-01
|
|
2.31158102613050E-01 4.74851733471795E-01 2.47177985213587E-01
|
|
2.43546816591867E-01 7.43748808390679E-01 3.39718969396536E-02
|
|
4.63181623954733E-03 5.21171448923810E-01 5.14349587196466E-01
|
|
1.04349839929521E-02 7.57984735512462E-01 7.76515290936391E-01
|
|
2.20923448369865E-01 4.96184509970622E-01 7.73659263913077E-01
|
|
2.68900548398548E-01 7.44365739513139E-01 4.74581983378367E-01
|
|
4.96692084019980E-01 1.97669169528760E-02 1.56827291012581E-03
|
|
4.90870985317485E-01 2.51713095210871E-01 2.33853288302422E-01
|
|
7.57235845708580E-01 1.20002130844924E-02 2.56817601571864E-01
|
|
7.37732950846390E-01 2.47199496808609E-01 -4.61631971048818E-03
|
|
4.91574154249205E-01 2.98376666580123E-03 4.80581730273028E-01
|
|
5.07995288729225E-01 2.78295055809597E-01 7.48201520922345E-01
|
|
7.09256303961427E-01 -4.01795631252091E-03 7.35220712150091E-01
|
|
7.18132859762237E-01 2.39451323822133E-01 5.07505577114173E-01
|
|
5.30026796458272E-01 5.10532334190262E-01 1.30357718304551E-02
|
|
5.35322851986605E-01 7.77536627330975E-01 2.24452665867034E-01
|
|
7.81785045625923E-01 4.86842949791634E-01 2.51966172154020E-01
|
|
7.70246889605684E-01 7.68474086583222E-01 -6.69544886141457E-03
|
|
5.15885621904576E-01 5.12103532418289E-01 4.85517092695165E-01
|
|
5.04183553574471E-01 7.17693087662603E-01 7.74187279147838E-01
|
|
7.60382115959929E-01 5.16329946237192E-01 7.35449570921266E-01
|
|
7.33483009992266E-01 7.61512773381288E-01 5.03091308781404E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.61552E-02 3.39090E-02 (free atoms)
|
|
-8.34460500199221E-03 3.30909483503945E-02 -4.97770395300437E-02
|
|
-4.07305071446378E-02 -6.70958180474628E-02 -2.76175358708094E-03
|
|
-4.45332788176944E-03 -1.80690068808596E-02 1.06388010348301E-02
|
|
-2.29530359419118E-02 -8.81947250039808E-03 2.56058670228487E-02
|
|
1.84880949299027E-02 5.08444883984996E-02 -3.08258410681395E-02
|
|
-8.72680859931925E-03 -9.61220307840358E-03 1.69092841651244E-02
|
|
7.93833751596917E-03 -3.47463602997983E-02 1.54410809940511E-02
|
|
1.79376721065400E-02 6.48053252976050E-02 5.24522330865212E-03
|
|
-7.94000098735009E-03 3.19301643412681E-02 9.53191912794643E-03
|
|
1.33911160563163E-02 1.67650394077862E-02 7.51817227353981E-02
|
|
5.80548525995427E-02 5.11578652217097E-02 1.12836455627056E-02
|
|
4.69766694629974E-02 -7.48583756791190E-04 -5.47880496926114E-02
|
|
3.35291767709616E-03 -1.71098779408002E-02 -3.04125582080618E-02
|
|
1.25209013567535E-04 -6.45662111583879E-05 -2.84532356424431E-02
|
|
7.44366749161224E-02 1.95674207236041E-02 -5.42006449414839E-02
|
|
-1.60680140037609E-02 9.02084689530947E-04 1.97726587730680E-02
|
|
9.12024160482468E-05 -4.73485878379025E-02 -2.77207409916689E-02
|
|
1.89829878292119E-02 2.09563655775277E-02 4.84399660750930E-02
|
|
1.51516804711304E-02 9.26482196910131E-03 -1.29488500563087E-02
|
|
4.57975475319703E-02 -5.90885510768844E-03 -2.66426677721871E-03
|
|
-9.73656762646682E-03 -1.03320223719240E-02 2.17970589776588E-02
|
|
-4.83010100955710E-02 -1.27122360347515E-02 8.65028443032020E-03
|
|
5.06356806756513E-02 5.78967033528794E-03 4.16348658859534E-02
|
|
7.50457278017276E-02 3.38255401358037E-02 -3.82260359707758E-02
|
|
-3.81147775305407E-02 -2.74146136755088E-02 1.62967753589707E-02
|
|
-5.41995334702466E-02 -5.55484020321377E-02 3.68366251790187E-02
|
|
-7.61551716462171E-02 1.86363564197167E-02 1.50210891561044E-02
|
|
-4.49992241775190E-02 -1.89418525348337E-02 -7.27261437705599E-03
|
|
-3.96819992778998E-02 -2.57615842487641E-02 -1.26527310564844E-02
|
|
-4.95172952907216E-02 6.48785714093648E-02 -4.22950967290144E-02
|
|
-1.09739664037191E-03 -3.60270523351806E-02 3.54962050538834E-02
|
|
2.46129043125018E-02 -2.61535673828369E-02 -1.87836142132359E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.06894390075520E-01 -4.23895048368554E-01 6.37643876379860E-01
|
|
5.21757796522811E-01 8.59497429187998E-01 3.53780634505068E-02
|
|
5.70471301654665E-02 2.31463978143812E-01 -1.36283041256174E-01
|
|
2.94028390415890E-01 1.12977442730099E-01 -3.28011156562692E-01
|
|
-2.36832496052054E-01 -6.51317896384780E-01 3.94879024082866E-01
|
|
1.11790418157280E-01 1.23132321434350E-01 -2.16607930155243E-01
|
|
-1.01690103579565E-01 4.45100875440417E-01 -1.97800247533794E-01
|
|
-2.29781579684777E-01 -8.30156217062320E-01 -6.71913105838337E-02
|
|
1.01711412647955E-01 -4.09025405211645E-01 -1.22103884028994E-01
|
|
-1.71540196681412E-01 -2.14760154813742E-01 -9.63077868240450E-01
|
|
-7.43682661800142E-01 -6.55332253490101E-01 -1.44543499658259E-01
|
|
-6.01771135820996E-01 9.58935792449515E-03 7.01834916562352E-01
|
|
-4.29508754436018E-02 2.19177536421650E-01 3.89584870645272E-01
|
|
-1.60392746380013E-03 8.27093164938948E-04 3.64485948579697E-01
|
|
-9.53533805675528E-01 -2.50658659469368E-01 6.94310261700409E-01
|
|
2.05831259388178E-01 -1.15557048728914E-02 -2.53287758883001E-01
|
|
-1.16830294957804E-03 6.06535410203531E-01 3.55102692103279E-01
|
|
-2.43172074092205E-01 -2.68451043048130E-01 -6.20515965421942E-01
|
|
-1.94093026835181E-01 -1.18682369424188E-01 1.65874769221314E-01
|
|
-5.86666583884539E-01 7.56924339294890E-02 3.41292574161717E-02
|
|
1.24725431295040E-01 1.32353206584346E-01 -2.79220325503809E-01
|
|
6.18735939324264E-01 1.62843743605166E-01 -1.10810143552402E-01
|
|
-6.48643069455093E-01 -7.41656769950385E-02 -5.33342631999063E-01
|
|
-9.61335773140131E-01 -4.33305169139645E-01 4.89675520785638E-01
|
|
4.88250300166227E-01 3.51181201183268E-01 -2.08761692348415E-01
|
|
6.94296023753859E-01 7.11575030031684E-01 -4.71877168543230E-01
|
|
9.75547748788042E-01 -2.38731725736571E-01 -1.92420152089698E-01
|
|
5.76440061714018E-01 2.42645130971220E-01 9.31621901700872E-02
|
|
5.08326410749896E-01 3.30005894226668E-01 1.62081484833566E-01
|
|
6.34316552674143E-01 -8.31094499753964E-01 5.41800189098675E-01
|
|
1.40576509631642E-02 4.61506540413663E-01 -4.54706386740247E-01
|
|
-3.15291304243148E-01 3.35027198174140E-01 2.40618098071552E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25996E-03 4.30246E-04 (free atoms)
|
|
2.01325893318938E-04 -8.33498158231865E-04 -3.61402850342996E-04
|
|
2.89570345005601E-04 6.71392853799880E-04 -8.26240490970581E-04
|
|
-3.39934470871198E-05 5.84823417077483E-04 -4.64623375282402E-04
|
|
6.10222774382351E-04 -7.02333902784312E-04 2.43263137775032E-04
|
|
-3.80025297352744E-04 2.84874273399153E-04 8.29077370937182E-05
|
|
-1.87978325596005E-04 1.25996284368022E-03 -1.20059154854418E-04
|
|
1.74495094180021E-04 -3.58036613490292E-05 -3.17144712718613E-04
|
|
2.04652603934221E-04 5.39568328099859E-04 -6.98901911004773E-04
|
|
2.32791341471108E-04 -2.25611226588703E-04 1.88721860915305E-04
|
|
4.14669687602785E-04 4.03761444635816E-04 6.52691914302759E-04
|
|
1.87490929562146E-04 -3.74198344458593E-04 -2.40264670709241E-04
|
|
-3.15381871896716E-04 2.80224430984454E-05 -3.73402916197972E-04
|
|
4.02304114655008E-04 -4.16460400802080E-04 -2.45551822661165E-04
|
|
-3.07182956630540E-05 6.52987656562656E-04 -5.24961456590805E-04
|
|
2.34533835966534E-04 1.89542957830716E-04 3.47690255677211E-04
|
|
-3.00999566843785E-04 -9.44941942902306E-05 5.31877120347413E-04
|
|
-3.55402428375684E-04 -6.77493069309224E-05 -1.88158934335949E-04
|
|
-1.87936451710096E-05 4.70841296441236E-05 3.05685760516892E-04
|
|
-9.81637362207097E-05 3.31299654392380E-04 -1.25981816505596E-04
|
|
-6.16332511479510E-04 5.61647993478747E-04 -2.77885464541137E-08
|
|
5.29641036524827E-04 -3.76434414049516E-04 2.33901900621713E-04
|
|
-4.87509019286845E-05 -5.94147461477450E-04 1.67870833997856E-05
|
|
5.37031759412757E-04 -3.21005924171471E-04 1.01254940863509E-04
|
|
-1.64580849519852E-04 -5.06925891112746E-04 6.46256800483720E-04
|
|
-6.18400038780425E-04 -3.00016673296057E-04 -3.98063109974187E-05
|
|
-8.47825130284138E-04 4.55465640199158E-04 5.21144947132991E-04
|
|
-1.99214235814747E-04 -4.45948475357613E-05 -1.52081096672914E-04
|
|
4.54651687428698E-04 -6.02989564599146E-04 3.91588470958598E-04
|
|
-4.62208117111188E-04 -2.01998941917365E-04 -7.58595772011869E-04
|
|
2.97629033486092E-04 -1.09162082346783E-04 4.89711427188927E-04
|
|
-6.73021194750094E-04 -5.98143391206498E-04 1.01214030453116E-04
|
|
5.80779456944381E-04 3.95134751249891E-04 5.82507692672474E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20441201915805E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-3.91129E-02
|
|
Relative =-5.43050E-04
|
|
|
|
--- Iteration: (30/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 30, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.066471055294 -7.207E+01 2.318E-07 1.190E+00
|
|
ETOT 2 -72.066442053727 2.900E-05 1.049E-09 1.208E+00
|
|
ETOT 3 -72.069307553331 -2.865E-03 7.702E-08 5.688E-04
|
|
|
|
At SCF step 3 vres2 = 5.69E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.76740637E-03 sigma(3 2)= 5.70633870E-05
|
|
sigma(2 2)= -3.70227167E-03 sigma(3 1)= 3.41532701E-05
|
|
sigma(3 3)= -3.66643479E-03 sigma(2 1)= -5.83061153E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 30, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.865E-03, res2: 5.688E-04, residm: 7.702E-08, diffor: null, }
|
|
etotal : -7.20693076E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04574130E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.76740637E-03, -5.83061153E-05, 3.41532701E-05, ]
|
|
- [ -5.83061153E-05, -3.70227167E-03, 5.70633870E-05, ]
|
|
- [ 3.41532701E-05, 5.70633870E-05, -3.66643479E-03, ]
|
|
pressure_GPa: 1.0921E+02
|
|
xred :
|
|
- [ 7.5612E-03, -1.5027E-03, 1.7045E-02, Al]
|
|
- [ 8.5681E-03, 2.6032E-01, 2.5973E-01, Al]
|
|
- [ 2.4977E-01, 1.2491E-02, 2.4051E-01, Al]
|
|
- [ 2.6259E-01, 2.4676E-01, -1.2864E-02, Al]
|
|
- [ -8.7673E-03, -3.5613E-02, 5.1367E-01, Al]
|
|
- [ -1.3929E-02, 2.4901E-01, 7.3404E-01, Al]
|
|
- [ 2.5919E-01, 3.3072E-03, 7.4731E-01, Al]
|
|
- [ 2.4241E-01, 2.2855E-01, 4.9741E-01, Al]
|
|
- [ -8.7755E-03, 4.7054E-01, -3.0563E-03, Al]
|
|
- [ -8.5293E-03, 7.4505E-01, 2.3569E-01, Al]
|
|
- [ 2.3383E-01, 4.7315E-01, 2.4570E-01, Al]
|
|
- [ 2.4233E-01, 7.4395E-01, 2.9922E-02, Al]
|
|
- [ 7.7552E-03, 5.1771E-01, 5.1175E-01, Al]
|
|
- [ 1.0263E-02, 7.6295E-01, 7.7200E-01, Al]
|
|
- [ 2.2439E-01, 4.9805E-01, 7.7491E-01, Al]
|
|
- [ 2.6632E-01, 7.4362E-01, 4.7897E-01, Al]
|
|
- [ 4.9397E-01, 1.8188E-02, -4.8350E-04, Al]
|
|
- [ 4.9112E-01, 2.5262E-01, 2.3723E-01, Al]
|
|
- [ 7.5686E-01, 1.4672E-02, 2.5563E-01, Al]
|
|
- [ 7.3421E-01, 2.5127E-01, -4.6838E-03, Al]
|
|
- [ 4.9540E-01, -6.5732E-05, 4.8282E-01, Al]
|
|
- [ 5.0657E-01, 2.7363E-01, 7.4855E-01, Al]
|
|
- [ 7.1437E-01, -6.2658E-03, 7.3681E-01, Al]
|
|
- [ 7.1863E-01, 2.3644E-01, 5.1146E-01, Al]
|
|
- [ 5.2463E-01, 5.0762E-01, 1.3068E-02, Al]
|
|
- [ 5.2773E-01, 7.7963E-01, 2.2922E-01, Al]
|
|
- [ 7.7853E-01, 4.8688E-01, 2.5117E-01, Al]
|
|
- [ 7.7261E-01, 7.6365E-01, -4.0618E-03, Al]
|
|
- [ 5.1146E-01, 5.0995E-01, 4.7957E-01, Al]
|
|
- [ 5.0522E-01, 7.1838E-01, 7.7685E-01, Al]
|
|
- [ 7.5529E-01, 5.1103E-01, 7.3709E-01, Al]
|
|
- [ 7.3842E-01, 7.6401E-01, 5.0700E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.54706970E-02, 4.93827406E-02, -4.32912466E-02, ]
|
|
- [ -4.80290718E-02, -7.99654462E-02, 4.11778384E-03, ]
|
|
- [ -2.22047997E-03, -3.03825291E-02, 2.59174788E-02, ]
|
|
- [ -4.04024231E-02, 1.25979047E-02, 1.12689383E-02, ]
|
|
- [ 3.27029275E-02, 6.62522402E-02, -3.30195887E-02, ]
|
|
- [ 3.92221634E-03, -2.99326642E-02, 1.68941129E-02, ]
|
|
- [ 8.80463699E-04, -2.36011025E-02, 6.21887116E-03, ]
|
|
- [ 1.61883805E-02, 4.53602465E-02, 2.13232168E-02, ]
|
|
- [ -5.42625789E-03, 4.17874250E-02, 1.57637864E-03, ]
|
|
- [ 8.61797949E-03, 5.67207659E-03, 6.20157710E-02, ]
|
|
- [ 5.66630125E-02, 6.67889960E-02, 7.11729234E-03, ]
|
|
- [ 4.29127749E-02, -3.06658367E-03, -4.47754546E-02, ]
|
|
- [ -9.28261431E-03, -1.24497826E-02, -1.95567964E-02, ]
|
|
- [ -4.67347270E-03, -2.42410141E-02, -2.45723593E-02, ]
|
|
- [ 6.58126906E-02, 1.38832237E-02, -4.86330001E-02, ]
|
|
- [ -1.37189772E-02, 9.04967227E-03, 1.59237930E-02, ]
|
|
- [ 1.85338104E-02, -4.81080953E-02, -1.96254747E-02, ]
|
|
- [ 2.57978004E-02, 6.85475454E-03, 4.09566018E-02, ]
|
|
- [ 1.30541568E-02, 2.32661337E-03, -1.69295723E-02, ]
|
|
- [ 5.14068342E-02, -1.96353727E-02, -1.69068951E-03, ]
|
|
- [ -2.76766200E-02, -1.50632500E-03, 1.99545284E-02, ]
|
|
- [ -5.07238744E-02, -1.02476249E-02, 3.41066847E-03, ]
|
|
- [ 4.55740808E-02, 1.22284238E-02, 5.37867060E-02, ]
|
|
- [ 7.42983759E-02, 4.26310608E-02, -4.85347500E-02, ]
|
|
- [ -3.71451188E-02, -1.40864105E-02, 1.85126282E-02, ]
|
|
- [ -3.54787005E-02, -5.92043511E-02, 2.22396058E-02, ]
|
|
- [ -6.67294303E-02, 2.50788484E-02, 1.78436763E-02, ]
|
|
- [ -5.00511808E-02, -1.99732159E-02, -6.78052669E-04, ]
|
|
- [ -2.28228305E-02, -1.56143599E-02, 4.34610561E-03, ]
|
|
- [ -4.61445865E-02, 6.40567709E-02, -4.78454044E-02, ]
|
|
- [ 1.13598334E-02, -2.05408678E-02, 2.45758280E-02, ]
|
|
- [ 8.27099841E-03, -5.13952520E-02, -2.88475959E-02, ]
|
|
force_length_stats: {min: 2.15042916E-02, max: 9.84544462E-02, mean: 5.47532208E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29998455
|
|
2 2.00000 1.38473825
|
|
3 2.00000 1.39290054
|
|
4 2.00000 1.35703725
|
|
5 2.00000 1.28254772
|
|
6 2.00000 1.26404002
|
|
7 2.00000 1.22340069
|
|
8 2.00000 1.27862733
|
|
9 2.00000 1.34403159
|
|
10 2.00000 1.34645942
|
|
11 2.00000 1.31490121
|
|
12 2.00000 1.23344484
|
|
13 2.00000 1.24786052
|
|
14 2.00000 1.31672607
|
|
15 2.00000 1.39113216
|
|
16 2.00000 1.19591216
|
|
17 2.00000 1.33322208
|
|
18 2.00000 1.35531098
|
|
19 2.00000 1.29852771
|
|
20 2.00000 1.29845904
|
|
21 2.00000 1.31594505
|
|
22 2.00000 1.25161175
|
|
23 2.00000 1.31002335
|
|
24 2.00000 1.32949410
|
|
25 2.00000 1.25060589
|
|
26 2.00000 1.41225963
|
|
27 2.00000 1.32142092
|
|
28 2.00000 1.32600763
|
|
29 2.00000 1.23434658
|
|
30 2.00000 1.26461245
|
|
31 2.00000 1.30576659
|
|
32 2.00000 1.34130920
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
9.68589538619021E-02 -1.92502212206108E-02 2.18348312432485E-01
|
|
1.09756779029396E-01 3.33473420564333E+00 3.32715174926363E+00
|
|
3.19955256619780E+00 1.60011132646653E-01 3.08091494225665E+00
|
|
3.36374980616560E+00 3.16102384600622E+00 -1.64787450611538E-01
|
|
-1.12309001371396E-01 -4.56203118626613E-01 6.58011003278404E+00
|
|
-1.78430360369008E-01 3.18978489234745E+00 9.40304625602489E+00
|
|
3.32024205898137E+00 4.23652616577852E-02 9.57308509198204E+00
|
|
3.10523457296632E+00 2.92775628085751E+00 6.37182058555889E+00
|
|
-1.12413896088421E-01 6.02767255523801E+00 -3.91515274012534E-02
|
|
-1.09260363469118E-01 9.54413598641137E+00 3.01916750130900E+00
|
|
2.99541797656083E+00 6.06109599852634E+00 3.14745872639982E+00
|
|
3.10423989758965E+00 9.53004601328336E+00 3.83305205275474E-01
|
|
9.93436525277166E-02 6.63181465247239E+00 6.55556221785945E+00
|
|
1.31473860633747E-01 9.77334240102514E+00 9.88937826938786E+00
|
|
2.87442135367796E+00 6.38008012983093E+00 9.92659583353209E+00
|
|
3.41159204858237E+00 9.52577791205601E+00 6.13558488563043E+00
|
|
6.32773299739868E+00 2.32989898503387E-01 -6.19358335473227E-03
|
|
6.29124163883594E+00 3.23610126270530E+00 3.03893760481943E+00
|
|
9.69536743771411E+00 1.87948757848818E-01 3.27465755874926E+00
|
|
9.40522717436899E+00 3.21883121821620E+00 -6.00000761340936E-02
|
|
6.34601590749336E+00 -8.42024117858707E-04 6.18493986968851E+00
|
|
6.48920541549159E+00 3.50519100500338E+00 9.58898123125885E+00
|
|
9.15107978662892E+00 -8.02650386038037E-02 9.43847672699687E+00
|
|
9.20567106164630E+00 3.02878675955145E+00 6.55179837271971E+00
|
|
6.72045568999938E+00 6.50256077684470E+00 1.67405904472888E-01
|
|
6.76024664308065E+00 9.98705620253127E+00 2.93633842988438E+00
|
|
9.97299890179268E+00 6.23695871056179E+00 3.21754978599809E+00
|
|
9.89712866310686E+00 9.78233435001082E+00 -5.20310630026041E-02
|
|
6.55180491877879E+00 6.53248222780350E+00 6.14324193189467E+00
|
|
6.47186427369543E+00 9.20241573607452E+00 9.95150892449982E+00
|
|
9.67529698290252E+00 6.54632382311050E+00 9.44206606849782E+00
|
|
9.45919260158940E+00 9.78693840580114E+00 6.49473168132751E+00
|
|
Reduced coordinates (xred)
|
|
7.56119858406730E-03 -1.50274950980568E-03 1.70451453889528E-02
|
|
8.56805456903948E-03 2.60322732680978E-01 2.59730815711447E-01
|
|
2.49769911490851E-01 1.24911110575061E-02 2.40508582533696E-01
|
|
2.62587806882560E-01 2.46762204996583E-01 -1.28639696027743E-02
|
|
-8.76729128582326E-03 -3.56130459505553E-02 5.13669791786420E-01
|
|
-1.39289898804846E-02 2.49007407677397E-01 7.34039520376650E-01
|
|
2.59191417562949E-01 3.30720231520571E-03 7.47313434190636E-01
|
|
2.42407070489174E-01 2.28552402877245E-01 4.97409881776650E-01
|
|
-8.77547978832328E-03 4.70544305639189E-01 -3.05632532406349E-03
|
|
-8.52930237854159E-03 7.45053550851786E-01 2.35688329532318E-01
|
|
2.33834346335740E-01 4.73153473733516E-01 2.45703257330196E-01
|
|
2.42329422138146E-01 7.43953631013533E-01 2.99223423321994E-02
|
|
7.75516413174993E-03 5.17706061863574E-01 5.11753490855539E-01
|
|
1.02633770986532E-02 7.62946323265038E-01 7.72004548742222E-01
|
|
2.24388864455735E-01 4.98054654943866E-01 7.74909901134433E-01
|
|
2.66322564292144E-01 7.43620445906011E-01 4.78968375146794E-01
|
|
4.93968227743847E-01 1.81881263468686E-02 -4.83495968363175E-04
|
|
4.91119565873219E-01 2.52623049391514E-01 2.37231663139690E-01
|
|
7.56859284755200E-01 1.46720341802356E-02 2.55632908567468E-01
|
|
7.34209771613505E-01 2.51274880422810E-01 -4.68384669274736E-03
|
|
4.95395465065836E-01 -6.57317812536071E-05 4.82821223238760E-01
|
|
5.06573412606682E-01 2.73629274395268E-01 7.48554350605687E-01
|
|
7.14370006762601E-01 -6.26581097609709E-03 7.36805365105142E-01
|
|
7.18631620737416E-01 2.36439247427904E-01 5.11459670001539E-01
|
|
5.24625736924230E-01 5.07615985702163E-01 1.30683766177118E-02
|
|
5.27731978382565E-01 7.79629680135150E-01 2.29222359866072E-01
|
|
7.78532310834713E-01 4.86882022682419E-01 2.51174846682131E-01
|
|
7.72609575574306E-01 7.63648270882968E-01 -4.06175355211585E-03
|
|
5.11460181013177E-01 5.09951774223536E-01 4.79566114902004E-01
|
|
5.05219693496911E-01 7.18377496961320E-01 7.76854716978908E-01
|
|
7.55292504520103E-01 5.11032304692467E-01 7.37085563504904E-01
|
|
7.38422529398080E-01 7.64007681951690E-01 5.07004815091921E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.99654E-02 3.40870E-02 (free atoms)
|
|
-1.54706969802768E-02 4.93827406309187E-02 -4.32912465963592E-02
|
|
-4.80290718248677E-02 -7.99654461638000E-02 4.11778384065157E-03
|
|
-2.22047997416947E-03 -3.03825290658044E-02 2.59174788268883E-02
|
|
-4.04024231298935E-02 1.25979046754028E-02 1.12689382591726E-02
|
|
3.27029275407928E-02 6.62522401519100E-02 -3.30195887347586E-02
|
|
3.92221634153489E-03 -2.99326641742437E-02 1.68941128800096E-02
|
|
8.80463699416834E-04 -2.36011024880763E-02 6.21887116306122E-03
|
|
1.61883804823930E-02 4.53602465398357E-02 2.13232167903487E-02
|
|
-5.42625788821125E-03 4.17874250107420E-02 1.57637864146829E-03
|
|
8.61797948606074E-03 5.67207658950863E-03 6.20157709773903E-02
|
|
5.66630124593315E-02 6.67889960023487E-02 7.11729234454646E-03
|
|
4.29127749389631E-02 -3.06658367258228E-03 -4.47754546177307E-02
|
|
-9.28261431276315E-03 -1.24497825790470E-02 -1.95567964207485E-02
|
|
-4.67347269772094E-03 -2.42410141401737E-02 -2.45723593070798E-02
|
|
6.58126905682793E-02 1.38832237359109E-02 -4.86330001222014E-02
|
|
-1.37189771939440E-02 9.04967226578964E-03 1.59237930372996E-02
|
|
1.85338103930385E-02 -4.81080952979617E-02 -1.96254747091165E-02
|
|
2.57978003976600E-02 6.85475453918315E-03 4.09566018124670E-02
|
|
1.30541567842276E-02 2.32661336525694E-03 -1.69295723379255E-02
|
|
5.14068341590032E-02 -1.96353726924965E-02 -1.69068950942391E-03
|
|
-2.76766199829345E-02 -1.50632500451860E-03 1.99545283800630E-02
|
|
-5.07238743642394E-02 -1.02476249450867E-02 3.41066847465583E-03
|
|
4.55740807727766E-02 1.22284238159736E-02 5.37867060018546E-02
|
|
7.42983759416112E-02 4.26310607778004E-02 -4.85347500377434E-02
|
|
-3.71451188134516E-02 -1.40864105260311E-02 1.85126281940528E-02
|
|
-3.54787005095253E-02 -5.92043510671997E-02 2.22396058098709E-02
|
|
-6.67294303398771E-02 2.50788484324959E-02 1.78436763143114E-02
|
|
-5.00511807907667E-02 -1.99732158835247E-02 -6.78052668970652E-04
|
|
-2.28228304706565E-02 -1.56143599313931E-02 4.34610560988834E-03
|
|
-4.61445865051688E-02 6.40567708922237E-02 -4.78454043558258E-02
|
|
1.13598334002311E-02 -2.05408678416234E-02 2.45758279947688E-02
|
|
8.27099841314628E-03 -5.13952519517377E-02 -2.88475959348854E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.98179628317346E-01 -6.32592907482068E-01 5.54560868899361E-01
|
|
6.15252410076556E-01 1.02435736535828E+00 -5.27488109987467E-02
|
|
2.84443484691109E-02 3.89200197332954E-01 -3.32002903772439E-01
|
|
5.17555040293935E-01 -1.61379158891909E-01 -1.44355099100001E-01
|
|
-4.18924501797556E-01 -8.48691196345967E-01 4.22980931692258E-01
|
|
-5.02435913350620E-02 3.83437428072062E-01 -2.16413585992922E-01
|
|
-1.12787399895296E-02 3.02330122872257E-01 -7.96637395988142E-02
|
|
-2.07373153979455E-01 -5.81064758175295E-01 -2.73150407084367E-01
|
|
6.95103635479861E-02 -5.35296914387605E-01 -2.01934103972087E-02
|
|
-1.10396317216438E-01 -7.26593011116055E-02 -7.94422026220370E-01
|
|
-7.25853189604036E-01 -8.55567038790087E-01 -9.11725149336401E-02
|
|
-5.49712646968118E-01 3.92829368457790E-02 5.73573573653131E-01
|
|
1.18910289346496E-01 1.59481714837592E-01 2.50522562149788E-01
|
|
5.98671852578052E-02 3.10527391135626E-01 3.14771922723692E-01
|
|
-8.43060566179658E-01 -1.77844096057018E-01 6.22988731565400E-01
|
|
1.75740097854422E-01 -1.15926301724765E-01 -2.03983788807808E-01
|
|
-2.37418111134823E-01 6.16264700766889E-01 2.51402331023782E-01
|
|
-3.30469823094025E-01 -8.78094056469362E-02 -5.24654069217702E-01
|
|
-1.67223748405955E-01 -2.98039172089414E-02 2.16867821648826E-01
|
|
-6.58521545576831E-01 2.51529124190880E-01 2.16577326157203E-02
|
|
3.54537501981390E-01 1.92960233078833E-02 -2.55617508548607E-01
|
|
6.49772830605907E-01 1.31272075546561E-01 -4.36906631603411E-02
|
|
-5.83803974699268E-01 -1.56646109082622E-01 -6.89007703883757E-01
|
|
-9.51762195812039E-01 -5.46103888563623E-01 6.21730147983493E-01
|
|
4.75828972000315E-01 1.80446918838459E-01 -2.37146767165816E-01
|
|
4.54482153527019E-01 7.58407737170828E-01 -2.84889350424446E-01
|
|
8.54804002653825E-01 -3.21260048420272E-01 -2.28577493586329E-01
|
|
6.41155625929722E-01 2.55856895467951E-01 8.68585468951405E-03
|
|
2.92360458329110E-01 2.00019950721146E-01 -5.56736128626697E-02
|
|
5.91112153131212E-01 -8.20567235129385E-01 6.12899629798128E-01
|
|
-1.45519465856960E-01 2.63128517051196E-01 -3.14816356612988E-01
|
|
-1.05951489672404E-01 6.58373177501760E-01 3.69537703925882E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.20594E-03 4.30246E-04 (free atoms)
|
|
1.84794783330318E-04 -7.51448839920840E-04 -4.47318085974898E-04
|
|
2.06919665422867E-04 5.27246263985499E-04 -8.00884253847808E-04
|
|
-4.52689729699017E-05 5.36827525584419E-04 -4.39489437870040E-04
|
|
5.55750206939177E-04 -7.08119016914678E-04 2.97317729698045E-04
|
|
-3.41033794106967E-04 3.58077469198259E-04 2.09717800571961E-05
|
|
-2.10096440565849E-04 1.20594238195701E-03 -8.10495137298860E-05
|
|
1.90413837633641E-04 -1.14621023754110E-04 -2.63292210283044E-04
|
|
2.31716158103326E-04 6.62752996701102E-04 -6.73909588048732E-04
|
|
2.06313955404762E-04 -1.61659704370734E-04 2.06420487908451E-04
|
|
4.29009009229319E-04 4.32058369581917E-04 7.79538684376066E-04
|
|
2.90571189341090E-04 -2.74756711469380E-04 -2.04558274150572E-04
|
|
-2.07540829092268E-04 2.75701281592734E-05 -4.73625968918245E-04
|
|
4.05251783672861E-04 -4.35880409278927E-04 -3.08471104131141E-04
|
|
-2.25836205512841E-05 6.49298006184559E-04 -5.61017710455891E-04
|
|
3.77012300195766E-04 2.24616648475541E-04 2.19309379346237E-04
|
|
-3.20832257200196E-04 -9.84492598089422E-05 5.53660799772829E-04
|
|
-3.56514614539897E-04 -1.57962519430115E-04 -2.40009353206432E-04
|
|
1.30325336274171E-05 9.75477656033345E-05 3.92320203002189E-04
|
|
-6.48336622268540E-05 3.40097533680625E-04 -1.41721119915752E-04
|
|
-5.08045556043127E-04 5.39338584155081E-04 -6.09993784656554E-06
|
|
5.10023631468907E-04 -3.88421255369437E-04 2.70656691575514E-04
|
|
-1.36451915507155E-04 -5.97470102147538E-04 3.72848961818586E-05
|
|
6.17135749956387E-04 -3.00081098408369E-04 1.64597339192664E-04
|
|
-1.18047384307055E-05 -4.28872246507882E-04 5.56655713518875E-04
|
|
-6.67595213339353E-04 -3.53455357373751E-04 -1.24696283387951E-05
|
|
-9.37617606732611E-04 3.30924889605111E-04 5.86292624386867E-04
|
|
-3.47417797534670E-04 -1.40259056518977E-05 -1.18972152313346E-04
|
|
3.55373314442460E-04 -6.12013323348613E-04 3.52091877880915E-04
|
|
-5.38324489661379E-04 -2.55105076543909E-04 -7.65701214406361E-04
|
|
1.86432486002534E-04 2.29288302717937E-05 3.92473572579410E-04
|
|
-6.64856829745508E-04 -6.56206798850397E-04 1.77619325898660E-04
|
|
6.21067733476894E-04 3.53321256005996E-04 5.31378448061729E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20693075533310E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.51874E-02
|
|
Relative =-3.49549E-04
|
|
|
|
--- Iteration: (31/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 31, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.080558572815 -7.208E+01 1.199E-07 1.255E+00
|
|
ETOT 2 -72.080463790264 9.478E-05 4.757E-11 1.300E+00
|
|
ETOT 3 -72.083546319331 -3.083E-03 7.728E-09 5.172E-04
|
|
|
|
At SCF step 3 vres2 = 5.17E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.74829117E-03 sigma(3 2)= 4.50120532E-05
|
|
sigma(2 2)= -3.69845388E-03 sigma(3 1)= 2.65096772E-05
|
|
sigma(3 3)= -3.66527114E-03 sigma(2 1)= -4.07215243E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 31, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.083E-03, res2: 5.172E-04, residm: 7.728E-09, diffor: null, }
|
|
etotal : -7.20835463E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04439320E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.74829117E-03, -4.07215243E-05, 2.65096772E-05, ]
|
|
- [ -4.07215243E-05, -3.69845388E-03, 4.50120532E-05, ]
|
|
- [ 2.65096772E-05, 4.50120532E-05, -3.66527114E-03, ]
|
|
pressure_GPa: 1.0898E+02
|
|
xred :
|
|
- [ 8.6362E-03, -6.0925E-03, 1.2641E-02, Al]
|
|
- [ 9.0498E-03, 2.6250E-01, 2.5379E-01, Al]
|
|
- [ 2.4936E-01, 1.5889E-02, 2.3771E-01, Al]
|
|
- [ 2.6593E-01, 2.4160E-01, -1.0268E-02, Al]
|
|
- [ -1.0662E-02, -3.1508E-02, 5.1307E-01, Al]
|
|
- [ -1.5505E-02, 2.5748E-01, 7.3383E-01, Al]
|
|
- [ 2.6069E-01, 1.8139E-03, 7.4556E-01, Al]
|
|
- [ 2.4453E-01, 2.3471E-01, 4.9275E-01, Al]
|
|
- [ -7.3792E-03, 4.7024E-01, -1.4154E-03, Al]
|
|
- [ -5.0845E-03, 7.4850E-01, 2.4306E-01, Al]
|
|
- [ 2.3734E-01, 4.7254E-01, 2.4437E-01, Al]
|
|
- [ 2.4181E-01, 7.4411E-01, 2.5260E-02, Al]
|
|
- [ 1.0665E-02, 5.1412E-01, 5.0891E-01, Al]
|
|
- [ 1.0022E-02, 7.6742E-01, 7.6721E-01, Al]
|
|
- [ 2.2881E-01, 5.0010E-01, 7.7537E-01, Al]
|
|
- [ 2.6359E-01, 7.4303E-01, 4.8351E-01, Al]
|
|
- [ 4.9159E-01, 1.5890E-02, -2.7979E-03, Al]
|
|
- [ 4.9177E-01, 2.5362E-01, 2.4118E-01, Al]
|
|
- [ 7.5670E-01, 1.7322E-02, 2.5421E-01, Al]
|
|
- [ 7.3157E-01, 2.5495E-01, -4.7764E-03, Al]
|
|
- [ 4.9870E-01, -3.0722E-03, 4.8532E-01, Al]
|
|
- [ 5.0439E-01, 2.6890E-01, 7.4895E-01, Al]
|
|
- [ 7.2009E-01, -8.2730E-03, 7.3920E-01, Al]
|
|
- [ 7.2028E-01, 2.3416E-01, 5.1457E-01, Al]
|
|
- [ 5.1876E-01, 5.0454E-01, 1.3390E-02, Al]
|
|
- [ 5.1975E-01, 7.8075E-01, 2.3424E-01, Al]
|
|
- [ 7.7431E-01, 4.8731E-01, 2.5068E-01, Al]
|
|
- [ 7.7414E-01, 7.5862E-01, -1.4962E-03, Al]
|
|
- [ 5.0677E-01, 5.0760E-01, 4.7381E-01, Al]
|
|
- [ 5.0551E-01, 7.2005E-01, 7.7871E-01, Al]
|
|
- [ 7.5049E-01, 5.0553E-01, 7.3907E-01, Al]
|
|
- [ 7.4338E-01, 7.6564E-01, 5.1038E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.08051835E-02, 6.09443987E-02, -3.32456620E-02, ]
|
|
- [ -4.97389366E-02, -8.51515367E-02, 1.24149599E-02, ]
|
|
- [ -1.90674979E-03, -4.09767377E-02, 3.95659194E-02, ]
|
|
- [ -5.54479443E-02, 3.38300408E-02, -2.45704826E-03, ]
|
|
- [ 4.44722131E-02, 7.92722443E-02, -3.34583137E-02, ]
|
|
- [ 1.65524480E-02, -4.87702357E-02, 1.75474511E-02, ]
|
|
- [ -5.70869722E-03, -1.32181156E-02, -1.41784694E-03, ]
|
|
- [ 1.21710489E-02, 2.53188691E-02, 3.59961003E-02, ]
|
|
- [ -1.40652688E-03, 5.09324805E-02, -6.62494273E-03, ]
|
|
- [ 4.95602930E-03, -3.22598695E-03, 4.19864278E-02, ]
|
|
- [ 4.71908814E-02, 7.68703981E-02, 1.89116557E-03, ]
|
|
- [ 3.57065948E-02, -4.45454767E-03, -3.28524582E-02, ]
|
|
- [ -1.96076537E-02, -7.36728155E-03, -1.15012171E-02, ]
|
|
- [ -7.30070439E-03, -4.59190689E-02, -1.94432216E-02, ]
|
|
- [ 5.33065595E-02, 6.94088310E-03, -4.40400448E-02, ]
|
|
- [ -1.02069246E-02, 1.47478554E-02, 1.35292835E-02, ]
|
|
- [ 3.59249748E-02, -4.81202418E-02, -9.77822910E-03, ]
|
|
- [ 3.12270205E-02, -9.34373803E-03, 2.95530440E-02, ]
|
|
- [ 8.96042990E-03, -6.01683740E-03, -1.94889248E-02, ]
|
|
- [ 5.34408775E-02, -3.21766816E-02, -6.69078887E-04, ]
|
|
- [ -3.85624656E-02, 7.56605751E-03, 1.99765499E-02, ]
|
|
- [ -4.83605261E-02, -8.81918022E-03, -2.94773787E-03, ]
|
|
- [ 3.83298094E-02, 1.95064238E-02, 6.06760140E-02, ]
|
|
- [ 6.89327542E-02, 4.77194770E-02, -5.39133647E-02, ]
|
|
- [ -3.44535241E-02, -6.84770022E-04, 1.62111335E-02, ]
|
|
- [ -1.85040094E-02, -6.07911890E-02, 8.39641272E-03, ]
|
|
- [ -5.32716344E-02, 2.86916883E-02, 2.00196638E-02, ]
|
|
- [ -5.00659348E-02, -1.86627707E-02, 3.69974110E-03, ]
|
|
- [ -7.60262849E-03, -5.39814076E-03, 2.31695146E-02, ]
|
|
- [ -3.92142607E-02, 5.99358738E-02, -5.06074216E-02, ]
|
|
- [ 1.71401588E-02, -2.83730910E-03, 1.40831420E-02, ]
|
|
- [ -6.14749557E-03, -7.03423208E-02, -3.62710110E-02, ]
|
|
force_length_stats: {min: 1.44678297E-02, max: 9.96770986E-02, mean: 5.60939607E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.31882893
|
|
2 2.00000 1.37365004
|
|
3 2.00000 1.37746349
|
|
4 2.00000 1.37128104
|
|
5 2.00000 1.27323334
|
|
6 2.00000 1.24797849
|
|
7 2.00000 1.23727194
|
|
8 2.00000 1.24277241
|
|
9 2.00000 1.31389241
|
|
10 2.00000 1.33111727
|
|
11 2.00000 1.32127095
|
|
12 2.00000 1.24092760
|
|
13 2.00000 1.27447431
|
|
14 2.00000 1.31087822
|
|
15 2.00000 1.30081701
|
|
16 2.00000 1.19461027
|
|
17 2.00000 1.35145853
|
|
18 2.00000 1.37347460
|
|
19 2.00000 1.25150199
|
|
20 2.00000 1.27425701
|
|
21 2.00000 1.31255616
|
|
22 2.00000 1.26903689
|
|
23 2.00000 1.30324434
|
|
24 2.00000 1.35695570
|
|
25 2.00000 1.29984849
|
|
26 2.00000 1.30728830
|
|
27 2.00000 1.29917339
|
|
28 2.00000 1.29497228
|
|
29 2.00000 1.18775712
|
|
30 2.00000 1.29227544
|
|
31 2.00000 1.29455333
|
|
32 2.00000 1.31464854
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.10629645625288E-01 -7.80444756451712E-02 1.61931808132052E-01
|
|
1.15928065798233E-01 3.36257832722836E+00 3.25101492396697E+00
|
|
3.19433417004572E+00 2.03543436218648E-01 3.04507694343348E+00
|
|
3.40660321045590E+00 3.09487601327750E+00 -1.31537414824728E-01
|
|
-1.36585550527907E-01 -4.03619788906775E-01 6.57246107579980E+00
|
|
-1.98620041271116E-01 3.29831257726290E+00 9.40033793368949E+00
|
|
3.33943314118385E+00 2.32365266956620E-02 9.55063897129815E+00
|
|
3.13243575704867E+00 3.00669556560114E+00 6.31208255470793E+00
|
|
-9.45272307311310E-02 6.02371741246953E+00 -1.81313155650433E-02
|
|
-6.51329009297587E-02 9.58829610961391E+00 3.11365256040400E+00
|
|
3.04032186961194E+00 6.05321856482380E+00 3.13040832174902E+00
|
|
3.09759672572447E+00 9.53199712587798E+00 3.23578891246019E-01
|
|
1.36617031780119E-01 6.58589459498552E+00 6.51910840278057E+00
|
|
1.28385808978365E-01 9.83064763367694E+00 9.82792720039128E+00
|
|
2.93104969838478E+00 6.40629918575357E+00 9.93250770909971E+00
|
|
3.37653661290364E+00 9.51825519164274E+00 6.19374238270598E+00
|
|
6.29732167838248E+00 2.03553918287652E-01 -3.58406691865734E-02
|
|
6.29953303886470E+00 3.24887862527403E+00 3.08948762893769E+00
|
|
9.69326854562960E+00 2.21893968192855E-01 3.25641603861348E+00
|
|
9.37139658688429E+00 3.26595634948458E+00 -6.11854576852470E-02
|
|
6.38834389073960E+00 -3.93549912921499E-02 6.21700519710039E+00
|
|
6.46121071068800E+00 3.44467170377288E+00 9.59408663632881E+00
|
|
9.22430030232325E+00 -1.05977234419711E-01 9.46912564643595E+00
|
|
9.22682949919047E+00 2.99959940577588E+00 6.59160469638210E+00
|
|
6.64532592320476E+00 6.46319185118968E+00 1.71529234124326E-01
|
|
6.65801254216095E+00 1.00014024089073E+01 3.00056611085242E+00
|
|
9.91885153270700E+00 6.24248067940266E+00 3.21121490396252E+00
|
|
9.91669011241413E+00 9.71785823412856E+00 -1.91664980550802E-02
|
|
6.49177375325388E+00 6.50238713929731E+00 6.06954732539901E+00
|
|
6.47558779449642E+00 9.22384527292024E+00 9.97533157967119E+00
|
|
9.61380282564535E+00 6.47582174739341E+00 9.46749675992913E+00
|
|
9.52274524933442E+00 9.80788692110898E+00 6.53797991817556E+00
|
|
Reduced coordinates (xred)
|
|
8.63619403788350E-03 -6.09246492155903E-03 1.26410466925880E-02
|
|
9.04980997644285E-03 2.62496356536172E-01 2.53787269630521E-01
|
|
2.49362542548456E-01 1.58894173472793E-02 2.37710924545939E-01
|
|
2.65933115570328E-01 2.41598439756245E-01 -1.02683383938117E-02
|
|
-1.06624161223971E-02 -3.15081802425273E-02 5.13072683512865E-01
|
|
-1.55050773826008E-02 2.57479514228173E-01 7.33828097868032E-01
|
|
2.60689550443704E-01 1.81393651020000E-03 7.45561199945211E-01
|
|
2.44530504063128E-01 2.34714720187442E-01 4.92746491390158E-01
|
|
-7.37917492046300E-03 4.70235551324710E-01 -1.41540324473406E-03
|
|
-5.08453559170638E-03 7.48500867261039E-01 2.43064212365652E-01
|
|
2.37339724403742E-01 4.72538529650570E-01 2.44372234328573E-01
|
|
2.41810829486688E-01 7.44105942691490E-01 2.52598666078079E-02
|
|
1.06648736752630E-02 5.14121357922367E-01 5.08907759779904E-01
|
|
1.00223113956569E-02 7.67419799662525E-01 7.67207431724534E-01
|
|
2.28809500264229E-01 5.00101419652894E-01 7.75371405862585E-01
|
|
2.63585996323469E-01 7.43033192165710E-01 4.83508382724901E-01
|
|
4.91594198156322E-01 1.58902356196450E-02 -2.79786644703930E-03
|
|
4.91766825828626E-01 2.53620501582672E-01 2.41177800853840E-01
|
|
7.56695436817299E-01 1.73219335045164E-02 2.54208902311747E-01
|
|
7.31568820209546E-01 2.54953657258749E-01 -4.77638233296230E-03
|
|
4.98699757278657E-01 -3.07220853178375E-03 4.85324371358344E-01
|
|
5.04388033621233E-01 2.68904894908110E-01 7.48952899010836E-01
|
|
7.20085894014306E-01 -8.27300815142164E-03 7.39197942735047E-01
|
|
7.20283333270138E-01 2.34160765478211E-01 5.14567111349110E-01
|
|
5.18760805870785E-01 5.04542689398101E-01 1.33902602751231E-02
|
|
5.19751174251440E-01 7.80749602568873E-01 2.34236230355380E-01
|
|
7.74305349938095E-01 4.87313089726983E-01 2.50680320371781E-01
|
|
7.74136620797356E-01 7.58615006567413E-01 -1.49621374356598E-03
|
|
5.06773907357836E-01 5.07602430858494E-01 4.73813218220063E-01
|
|
5.05510366471227E-01 7.20050372593306E-01 7.78714409029757E-01
|
|
7.50492023859902E-01 5.05528629773100E-01 7.39070785318433E-01
|
|
7.43383704085435E-01 7.65643007112332E-01 5.10380945993408E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.51515E-02 3.50749E-02 (free atoms)
|
|
-2.08051835283338E-02 6.09443986594312E-02 -3.32456619992234E-02
|
|
-4.97389366322590E-02 -8.51515366799616E-02 1.24149599172120E-02
|
|
-1.90674978611143E-03 -4.09767377053612E-02 3.95659194100487E-02
|
|
-5.54479442719106E-02 3.38300407601553E-02 -2.45704826039114E-03
|
|
4.44722131272881E-02 7.92722443148176E-02 -3.34583136735356E-02
|
|
1.65524479564991E-02 -4.87702357100208E-02 1.75474511292554E-02
|
|
-5.70869721601704E-03 -1.32181156461758E-02 -1.41784694118846E-03
|
|
1.21710489408754E-02 2.53188691343259E-02 3.59961003218484E-02
|
|
-1.40652687588654E-03 5.09324804871515E-02 -6.62494272671607E-03
|
|
4.95602929763219E-03 -3.22598694520710E-03 4.19864277732692E-02
|
|
4.71908813740562E-02 7.68703980546536E-02 1.89116556580135E-03
|
|
3.57065948122720E-02 -4.45454766692700E-03 -3.28524582440905E-02
|
|
-1.96076536580999E-02 -7.36728154885356E-03 -1.15012170978144E-02
|
|
-7.30070438723262E-03 -4.59190689343394E-02 -1.94432216121936E-02
|
|
5.33065595457230E-02 6.94088310057524E-03 -4.40400448158693E-02
|
|
-1.02069246424848E-02 1.47478553579704E-02 1.35292835469948E-02
|
|
3.59249748141480E-02 -4.81202418357484E-02 -9.77822909515747E-03
|
|
3.12270204594207E-02 -9.34373803105159E-03 2.95530439871371E-02
|
|
8.96042990167591E-03 -6.01683739992675E-03 -1.94889247864919E-02
|
|
5.34408774597504E-02 -3.21766815660035E-02 -6.69078887200274E-04
|
|
-3.85624655848498E-02 7.56605750779687E-03 1.99765498556687E-02
|
|
-4.83605260502312E-02 -8.81918022281126E-03 -2.94773787258204E-03
|
|
3.83298093943911E-02 1.95064237963251E-02 6.06760139807460E-02
|
|
6.89327541839736E-02 4.77194769895000E-02 -5.39133647160029E-02
|
|
-3.44535241027017E-02 -6.84770022176123E-04 1.62111334912965E-02
|
|
-1.85040093885945E-02 -6.07911889630851E-02 8.39641272234837E-03
|
|
-5.32716344393522E-02 2.86916883260376E-02 2.00196638260840E-02
|
|
-5.00659347543632E-02 -1.86627706838053E-02 3.69974110172353E-03
|
|
-7.60262848923133E-03 -5.39814076228067E-03 2.31695146218970E-02
|
|
-3.92142606847408E-02 5.99358737527668E-02 -5.06074215665344E-02
|
|
1.71401587979501E-02 -2.83730910074195E-03 1.40831419999760E-02
|
|
-6.14749557325526E-03 -7.03423208170301E-02 -3.62710109563156E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.66514400997956E-01 -7.80697746827313E-01 4.25876930210052E-01
|
|
6.37155778259237E-01 1.09079118487031E+00 -1.59035636539486E-01
|
|
2.44254647600874E-02 5.24912010005677E-01 -5.06839427642724E-01
|
|
7.10288166123174E-01 -4.33362822137590E-01 3.14747882156106E-02
|
|
-5.69689050160560E-01 -1.01547744967281E+00 4.28600998157992E-01
|
|
-2.12036858322753E-01 6.24746719445367E-01 -2.24782848965762E-01
|
|
7.31284113371783E-02 1.69324061427512E-01 1.81626193166242E-02
|
|
-1.55911136932613E-01 -3.24334713610715E-01 -4.61110045122879E-01
|
|
1.80176092801066E-02 -6.52445075040411E-01 8.48655163292328E-02
|
|
-6.34867353026683E-02 4.13248927681030E-02 -5.37846139775578E-01
|
|
-6.04515190401659E-01 -9.84709799080113E-01 -2.42258308979152E-02
|
|
-4.57401479545205E-01 5.70627556133349E-02 4.20839990106800E-01
|
|
2.51174043360260E-01 9.43748766408141E-02 1.47330591023003E-01
|
|
9.35220232004499E-02 5.88223273048888E-01 2.49067668852200E-01
|
|
-6.82857027780712E-01 -8.89127125183688E-02 5.64152974091286E-01
|
|
1.30750704670230E-01 -1.88920027135600E-01 -1.73310122237004E-01
|
|
-4.60198927369236E-01 6.16420297915937E-01 1.25259114708967E-01
|
|
-4.00018132085179E-01 1.19693284177771E-01 -3.78574493475226E-01
|
|
-1.14783107040468E-01 7.70756870930617E-02 2.49653126514961E-01
|
|
-6.84577640259403E-01 4.12183290860505E-01 8.57090054503551E-03
|
|
4.93985184141926E-01 -9.69211966748778E-02 -2.55899603651117E-01
|
|
6.19498338703462E-01 1.12973698654212E-01 3.77605221477759E-02
|
|
-4.91004858342150E-01 -2.49877288830925E-01 -7.77259739093357E-01
|
|
-8.83028581096702E-01 -6.11286500235494E-01 6.90630202011997E-01
|
|
4.41349643755608E-01 8.77190398407614E-03 -2.07664620023508E-01
|
|
2.37036360267896E-01 7.78735130617120E-01 -1.07558046973283E-01
|
|
6.82409637168101E-01 -3.67540527456541E-01 -2.56451893612136E-01
|
|
6.41344624203393E-01 2.39070092459546E-01 -4.73936835130785E-02
|
|
9.73896709470534E-02 6.91501831648154E-02 -2.96801482306500E-01
|
|
5.02334679371530E-01 -7.67778542772943E-01 6.48281070267306E-01
|
|
-2.19565434201741E-01 3.63459295805043E-02 -1.80405049019692E-01
|
|
7.87494182933999E-02 9.01085129666155E-01 4.64631650350402E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.13145E-03 4.30246E-04 (free atoms)
|
|
1.55510819227460E-04 -6.46898352092137E-04 -5.27945885732576E-04
|
|
1.11745569985097E-04 3.64259266823717E-04 -7.76488108996768E-04
|
|
-5.06592181346899E-05 4.72649535986021E-04 -3.90035194095796E-04
|
|
4.76016769584470E-04 -6.83845134640741E-04 3.25731562736864E-04
|
|
-2.79708227333014E-04 4.65568812186070E-04 -4.37959015867402E-05
|
|
-2.08802492431903E-04 1.13145314168238E-03 -4.47591141614418E-05
|
|
1.93758824668518E-04 -1.69876127600793E-04 -2.34040303411585E-04
|
|
2.59342466594069E-04 7.54282692856496E-04 -6.27757668882510E-04
|
|
1.86981548946811E-04 -8.28795327401014E-05 2.11599993474931E-04
|
|
4.38776704250057E-04 4.42122565985059E-04 8.94923470502381E-04
|
|
3.97487186865828E-04 -1.48248681746167E-04 -1.80229608471219E-04
|
|
-1.11296449172816E-04 2.29286802203136E-05 -5.59999283323785E-04
|
|
3.87571956553218E-04 -4.53038302043953E-04 -3.49747213527732E-04
|
|
-2.65404399008622E-05 6.06067021126952E-04 -5.98167954693377E-04
|
|
5.07048179011013E-04 2.51739395550408E-04 1.09732305939652E-04
|
|
-3.41537019524650E-04 -8.55654172770452E-05 5.73610632233530E-04
|
|
-3.27435267467504E-04 -2.49346731897561E-04 -2.80634624314953E-04
|
|
5.77024975819658E-05 1.22589345541093E-04 4.70829819865457E-04
|
|
-3.46480432132033E-05 3.41933672351451E-04 -1.67703946249552E-04
|
|
-3.95757086433644E-04 4.98094770890754E-04 -1.02935110856722E-05
|
|
4.57664833844966E-04 -3.89104951223612E-04 3.04826712249349E-04
|
|
-2.32050767789741E-04 -6.03375474895163E-04 4.82951883820593E-05
|
|
6.96057008719211E-04 -2.73318542779440E-04 2.55838881027071E-04
|
|
1.38584785058110E-04 -3.39679286904647E-04 4.53431394507693E-04
|
|
-7.24048461673011E-04 -3.84913798449859E-04 2.28797476309513E-05
|
|
-1.00067957879772E-03 2.06101560612640E-04 6.28718938875827E-04
|
|
-4.80944929528198E-04 3.03471955153828E-05 -8.25158903613828E-05
|
|
2.49634492268402E-04 -6.33558097785081E-04 3.34047133006219E-04
|
|
-5.85555841707402E-04 -2.89283444769819E-04 -7.51949734153477E-04
|
|
8.49888688195124E-05 1.51814964723450E-04 2.90599742858121E-04
|
|
-6.35374839983353E-04 -6.94099988852950E-04 2.32800956548631E-04
|
|
6.36166151113006E-04 2.65079243646888E-04 4.68197463209826E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20835463193305E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.42388E-02
|
|
Relative =-1.97551E-04
|
|
|
|
--- Iteration: (32/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 32, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.087278779328 -7.209E+01 9.344E-08 1.162E+00
|
|
ETOT 2 -72.087252424825 2.635E-05 3.192E-10 1.181E+00
|
|
ETOT 3 -72.090059055278 -2.807E-03 2.564E-08 5.634E-04
|
|
|
|
At SCF step 3 vres2 = 5.63E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.72855342E-03 sigma(3 2)= 3.28945849E-05
|
|
sigma(2 2)= -3.70544110E-03 sigma(3 1)= 2.22799028E-05
|
|
sigma(3 3)= -3.67371239E-03 sigma(2 1)= -1.94454403E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 32, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.807E-03, res2: 5.634E-04, residm: 2.564E-08, diffor: null, }
|
|
etotal : -7.20900591E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04315775E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.72855342E-03, -1.94454403E-05, 2.22799028E-05, ]
|
|
- [ -1.94454403E-05, -3.70544110E-03, 3.28945849E-05, ]
|
|
- [ 2.22799028E-05, 3.28945849E-05, -3.67371239E-03, ]
|
|
pressure_GPa: 1.0893E+02
|
|
xred :
|
|
- [ 9.3713E-03, -9.6699E-03, 7.7641E-03, Al]
|
|
- [ 8.7429E-03, 2.6330E-01, 2.4811E-01, Al]
|
|
- [ 2.4893E-01, 1.8604E-02, 2.3557E-01, Al]
|
|
- [ 2.6837E-01, 2.3703E-01, -7.7412E-03, Al]
|
|
- [ -1.1836E-02, -2.6202E-02, 5.1196E-01, Al]
|
|
- [ -1.6802E-02, 2.6509E-01, 7.3390E-01, Al]
|
|
- [ 2.6208E-01, 1.2971E-04, 7.4381E-01, Al]
|
|
- [ 2.4682E-01, 2.4120E-01, 4.8870E-01, Al]
|
|
- [ -6.0211E-03, 4.7073E-01, 1.0237E-04, Al]
|
|
- [ -1.6013E-03, 7.5186E-01, 2.5102E-01, Al]
|
|
- [ 2.4155E-01, 4.7314E-01, 2.4309E-01, Al]
|
|
- [ 2.4186E-01, 7.4419E-01, 2.0134E-02, Al]
|
|
- [ 1.3232E-02, 5.1046E-01, 5.0591E-01, Al]
|
|
- [ 9.6691E-03, 7.7112E-01, 7.6216E-01, Al]
|
|
- [ 2.3402E-01, 5.0223E-01, 7.7513E-01, Al]
|
|
- [ 2.6072E-01, 7.4268E-01, 4.8821E-01, Al]
|
|
- [ 4.8981E-01, 1.2861E-02, -5.2396E-03, Al]
|
|
- [ 4.9290E-01, 2.5446E-01, 2.4554E-01, Al]
|
|
- [ 7.5667E-01, 1.9847E-02, 2.5249E-01, Al]
|
|
- [ 7.2980E-01, 2.5808E-01, -4.8784E-03, Al]
|
|
- [ 5.0136E-01, -5.9250E-03, 4.8811E-01, Al]
|
|
- [ 5.0147E-01, 2.6410E-01, 7.4930E-01, Al]
|
|
- [ 7.2634E-01, -9.9500E-03, 7.4252E-01, Al]
|
|
- [ 7.2300E-01, 2.3266E-01, 5.1679E-01, Al]
|
|
- [ 5.1242E-01, 5.0149E-01, 1.3964E-02, Al]
|
|
- [ 5.1157E-01, 7.8090E-01, 2.3932E-01, Al]
|
|
- [ 7.6929E-01, 4.8819E-01, 2.5051E-01, Al]
|
|
- [ 7.7486E-01, 7.5335E-01, 1.0981E-03, Al]
|
|
- [ 5.0202E-01, 5.0520E-01, 4.6849E-01, Al]
|
|
- [ 5.0518E-01, 7.2265E-01, 7.7976E-01, Al]
|
|
- [ 7.4602E-01, 5.0004E-01, 7.4125E-01, Al]
|
|
- [ 7.4819E-01, 7.6615E-01, 5.1315E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.46592173E-02, 6.75536062E-02, -2.03626081E-02, ]
|
|
- [ -4.60174192E-02, -8.27036228E-02, 2.13571959E-02, ]
|
|
- [ -2.64035139E-03, -4.97438176E-02, 5.09423919E-02, ]
|
|
- [ -6.58683691E-02, 5.22626976E-02, -1.43489757E-02, ]
|
|
- [ 5.15955060E-02, 8.72078953E-02, -3.16527439E-02, ]
|
|
- [ 2.89480700E-02, -6.50425110E-02, 1.92034316E-02, ]
|
|
- [ -1.18527396E-02, -4.01969092E-03, -6.29699063E-03, ]
|
|
- [ 6.06633825E-03, 5.38004022E-03, 4.81956516E-02, ]
|
|
- [ 2.87625009E-03, 5.85638255E-02, -1.36787532E-02, ]
|
|
- [ 1.51392958E-03, -1.01472031E-02, 1.68992711E-02, ]
|
|
- [ 2.95985727E-02, 8.06763916E-02, -3.84502517E-03, ]
|
|
- [ 2.66821224E-02, -4.16232364E-03, -1.95529161E-02, ]
|
|
- [ -2.77157652E-02, -1.97937917E-03, -6.32452078E-03, ]
|
|
- [ -7.89598270E-03, -6.40568889E-02, -1.32652184E-02, ]
|
|
- [ 3.81903361E-02, -1.11950973E-03, -4.12773326E-02, ]
|
|
- [ -5.17135892E-03, 1.77553380E-02, 1.16072448E-02, ]
|
|
- [ 5.00617301E-02, -4.64324375E-02, 9.90370314E-04, ]
|
|
- [ 3.46538761E-02, -2.61632142E-02, 1.46009502E-02, ]
|
|
- [ 3.57986080E-03, -1.55184607E-02, -2.03402890E-02, ]
|
|
- [ 5.20866129E-02, -4.24447559E-02, 7.50482610E-04, ]
|
|
- [ -4.15665724E-02, 1.58932658E-02, 2.07989967E-02, ]
|
|
- [ -4.07655014E-02, -7.28887160E-03, -9.66983941E-03, ]
|
|
- [ 2.88655454E-02, 2.62194788E-02, 6.09795861E-02, ]
|
|
- [ 5.90423599E-02, 4.90065060E-02, -5.52033956E-02, ]
|
|
- [ -2.80269056E-02, 1.13394574E-02, 1.03148204E-02, ]
|
|
- [ -3.49958383E-03, -6.06102386E-02, -4.30582757E-03, ]
|
|
- [ -3.71296818E-02, 2.96269082E-02, 2.11561022E-02, ]
|
|
- [ -4.70002866E-02, -1.43115310E-02, 5.81464085E-03, ]
|
|
- [ 6.33765612E-03, 5.91534605E-03, 4.38666839E-02, ]
|
|
- [ -2.89938229E-02, 5.26120102E-02, -5.13230297E-02, ]
|
|
- [ 1.69256221E-02, 1.60579919E-02, 4.76481854E-03, ]
|
|
- [ -1.82208304E-02, -8.03263023E-02, -4.07951729E-02, ]
|
|
force_length_stats: {min: 1.40106189E-02, max: 1.06156533E-01, mean: 5.75723980E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.34105351
|
|
2 2.00000 1.37123050
|
|
3 2.00000 1.39800395
|
|
4 2.00000 1.35286637
|
|
5 2.00000 1.27827425
|
|
6 2.00000 1.25571215
|
|
7 2.00000 1.20675887
|
|
8 2.00000 1.29617124
|
|
9 2.00000 1.28088934
|
|
10 2.00000 1.29126823
|
|
11 2.00000 1.30798405
|
|
12 2.00000 1.24685243
|
|
13 2.00000 1.26214655
|
|
14 2.00000 1.30114022
|
|
15 2.00000 1.27413420
|
|
16 2.00000 1.25063141
|
|
17 2.00000 1.36734087
|
|
18 2.00000 1.39006008
|
|
19 2.00000 1.24752864
|
|
20 2.00000 1.29192261
|
|
21 2.00000 1.31839845
|
|
22 2.00000 1.28600780
|
|
23 2.00000 1.29123464
|
|
24 2.00000 1.44108681
|
|
25 2.00000 1.32364441
|
|
26 2.00000 1.26802326
|
|
27 2.00000 1.27416363
|
|
28 2.00000 1.16070627
|
|
29 2.00000 1.19139481
|
|
30 2.00000 1.27845493
|
|
31 2.00000 1.30909565
|
|
32 2.00000 1.34285782
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.20046033682778E-01 -1.23871752189455E-01 9.94579973000725E-02
|
|
1.11996744795928E-01 3.37292864631440E+00 3.17825646248150E+00
|
|
3.18879113835951E+00 2.38311274487677E-01 3.01763049737367E+00
|
|
3.43778128217881E+00 3.03631098071118E+00 -9.91648067342789E-02
|
|
-1.51613789227568E-01 -3.35652133914744E-01 6.55815183564950E+00
|
|
-2.15239421853170E-01 3.39575748275543E+00 9.40119982099065E+00
|
|
3.35725244291573E+00 1.66155087430986E-03 9.52816467840370E+00
|
|
3.16177929074374E+00 3.08983474978797E+00 6.26029057604231E+00
|
|
-7.71296700031616E-02 6.03008014852647E+00 1.31131309582954E-03
|
|
-2.05126650429018E-02 9.63129841905554E+00 3.21552061973589E+00
|
|
3.09422786884445E+00 6.06093541566228E+00 3.11393516306917E+00
|
|
3.09823143046118E+00 9.53302740280305E+00 2.57912587674939E-01
|
|
1.69507709795531E-01 6.53901603190333E+00 6.48075359990352E+00
|
|
1.23860760849521E-01 9.87803341375947E+00 9.76326042842899E+00
|
|
2.99777895287934E+00 6.43361701077343E+00 9.92946935255308E+00
|
|
3.33982517212855E+00 9.51379332942948E+00 6.25396064034545E+00
|
|
6.27450525386070E+00 1.64750744838209E-01 -6.71194115223814E-02
|
|
6.31402731931706E+00 3.25962472489934E+00 3.14541757954569E+00
|
|
9.69300096744532E+00 2.54235801202594E-01 3.23445334305084E+00
|
|
9.34873290569114E+00 3.30605061545273E+00 -6.24921702999541E-02
|
|
6.42240816908928E+00 -7.58996625479303E-02 6.25273128372097E+00
|
|
6.42378379746561E+00 3.38306873680606E+00 9.59853888418532E+00
|
|
9.30441054316607E+00 -1.27459924141646E-01 9.51166017345502E+00
|
|
9.26164782387651E+00 2.98037169542265E+00 6.62008018852141E+00
|
|
6.56411015775247E+00 6.42413696160220E+00 1.78874794166374E-01
|
|
6.55322055236305E+00 1.00033230165701E+01 3.06574960041097E+00
|
|
9.85458180419332E+00 6.25372598984025E+00 3.20899049689946E+00
|
|
9.92592921859722E+00 9.65035856480546E+00 1.40668149286363E-02
|
|
6.43089867934926E+00 6.47154894945040E+00 6.00137209558748E+00
|
|
6.47135951736794E+00 9.25711702328931E+00 9.98867374122928E+00
|
|
9.55647187799690E+00 6.40555712629875E+00 9.49547578043938E+00
|
|
9.58432813096024E+00 9.81440766547208E+00 6.57341603936789E+00
|
|
Reduced coordinates (xred)
|
|
9.37127507281641E-03 -9.66992601010578E-03 7.76409034348731E-03
|
|
8.74291528461574E-03 2.63304343974583E-01 2.48107452184348E-01
|
|
2.48929831253670E-01 1.86035343081715E-02 2.35568344837914E-01
|
|
2.68367000950727E-01 2.37026618322496E-01 -7.74120271149718E-03
|
|
-1.18355807359538E-02 -2.62023523742970E-02 5.11955646811046E-01
|
|
-1.68024529159383E-02 2.65086454547653E-01 7.33895380249075E-01
|
|
2.62080596636669E-01 1.29707328205298E-04 7.43806766463989E-01
|
|
2.46821178044008E-01 2.41204898500232E-01 4.88703401720711E-01
|
|
-6.02105152249505E-03 4.70732252031730E-01 1.02366361891455E-04
|
|
-1.60130094011723E-03 7.51857800082399E-01 2.51016441821693E-01
|
|
2.41547843001128E-01 4.73140937990810E-01 2.43086273463636E-01
|
|
2.41860377085182E-01 7.44186370242236E-01 2.01336914656471E-02
|
|
1.32324519746706E-02 5.10461829188394E-01 5.05913629969049E-01
|
|
9.66906798200787E-03 7.71118923790747E-01 7.62159284030366E-01
|
|
2.34018653620557E-01 5.02233958686451E-01 7.75134219559178E-01
|
|
2.60720153952268E-01 7.42684881298164E-01 4.88209261541409E-01
|
|
4.89813056507471E-01 1.28611042028266E-02 -5.23961057942088E-03
|
|
4.92898307518896E-01 2.54459385238043E-01 2.45543917216681E-01
|
|
7.56674548590579E-01 1.98466667605460E-02 2.52494406171026E-01
|
|
7.29799602317810E-01 2.58083576538074E-01 -4.87838956283795E-03
|
|
5.01358951529218E-01 -5.92503220514678E-03 4.88113293030521E-01
|
|
5.01466338599970E-01 2.64095920125375E-01 7.49300459343116E-01
|
|
7.26339620856055E-01 -9.95003311019872E-03 7.42518358583530E-01
|
|
7.23001391403318E-01 2.32659773257037E-01 5.16790022523139E-01
|
|
5.12420777342113E-01 5.01493908009539E-01 1.39636841659933E-02
|
|
5.11570691050980E-01 7.80899532909456E-01 2.39324715098436E-01
|
|
7.69288197048659E-01 4.88190943781441E-01 2.50506674231027E-01
|
|
7.74857862497831E-01 7.53345711538288E-01 1.09811201628699E-03
|
|
5.02021754828202E-01 5.05195078021108E-01 4.68491186228531E-01
|
|
5.05180290192657E-01 7.22647698929689E-01 7.79755951696275E-01
|
|
7.46016540046596E-01 5.00043491514345E-01 7.41254939925010E-01
|
|
7.48191110925858E-01 7.66152042581739E-01 5.13147231800772E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.72079E-02 3.61477E-02 (free atoms)
|
|
-2.46592173099524E-02 6.75536062047614E-02 -2.03626081227938E-02
|
|
-4.60174191597943E-02 -8.27036228342938E-02 2.13571958589036E-02
|
|
-2.64035139475698E-03 -4.97438175656786E-02 5.09423918721207E-02
|
|
-6.58683691113387E-02 5.22626976238998E-02 -1.43489756648833E-02
|
|
5.15955059592632E-02 8.72078952662995E-02 -3.16527439415043E-02
|
|
2.89480700344942E-02 -6.50425109990440E-02 1.92034316366154E-02
|
|
-1.18527395740714E-02 -4.01969092202900E-03 -6.29699063393898E-03
|
|
6.06633824891142E-03 5.38004022489625E-03 4.81956515883583E-02
|
|
2.87625008517978E-03 5.85638254864660E-02 -1.36787531796826E-02
|
|
1.51392958239892E-03 -1.01472031486739E-02 1.68992711089889E-02
|
|
2.95985726919918E-02 8.06763916053589E-02 -3.84502517256519E-03
|
|
2.66821223696606E-02 -4.16232363736599E-03 -1.95529160707997E-02
|
|
-2.77157651920508E-02 -1.97937916714403E-03 -6.32452078047475E-03
|
|
-7.89598270383470E-03 -6.40568888858063E-02 -1.32652183779602E-02
|
|
3.81903360661679E-02 -1.11950973359391E-03 -4.12773326469207E-02
|
|
-5.17135892490266E-03 1.77553380301661E-02 1.16072447826642E-02
|
|
5.00617300560627E-02 -4.64324375421237E-02 9.90370313656927E-04
|
|
3.46538760525096E-02 -2.61632142061097E-02 1.46009501895556E-02
|
|
3.57986079628791E-03 -1.55184607305315E-02 -2.03402890100283E-02
|
|
5.20866128951690E-02 -4.24447559329697E-02 7.50482610148051E-04
|
|
-4.15665723980456E-02 1.58932657743696E-02 2.07989967247843E-02
|
|
-4.07655013646267E-02 -7.28887160393787E-03 -9.66983940969409E-03
|
|
2.88655453777518E-02 2.62194788318327E-02 6.09795860865440E-02
|
|
5.90423598558205E-02 4.90065059560466E-02 -5.52033955638006E-02
|
|
-2.80269056214571E-02 1.13394574457455E-02 1.03148203999227E-02
|
|
-3.49958383309106E-03 -6.06102386274003E-02 -4.30582756759782E-03
|
|
-3.71296817922083E-02 2.96269082229807E-02 2.11561022493871E-02
|
|
-4.70002865847292E-02 -1.43115310171786E-02 5.81464084597775E-03
|
|
6.33765611936403E-03 5.91534605081319E-03 4.38666838778881E-02
|
|
-2.89938229353649E-02 5.26120102170622E-02 -5.13230296876956E-02
|
|
1.69256220882918E-02 1.60579918690728E-02 4.76481853762377E-03
|
|
-1.82208303791004E-02 -8.03263022558903E-02 -4.07951728527996E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.15884573740490E-01 -8.65361695482994E-01 2.60845010052988E-01
|
|
5.89483139436964E-01 1.05943340850730E+00 -2.73585678952555E-01
|
|
3.38229013668369E-02 6.37218303016343E-01 -6.52572039881867E-01
|
|
8.43773808316249E-01 -6.69485156562157E-01 1.83810378267155E-01
|
|
-6.60938431338162E-01 -1.11713313836130E+00 4.05471649890670E-01
|
|
-3.70824777141870E-01 8.33194565897754E-01 -2.45995959265044E-01
|
|
1.51833593943854E-01 5.14922407111914E-02 8.06644500207584E-02
|
|
-7.77097929685553E-02 -6.89183152809210E-02 -6.17386296846870E-01
|
|
-3.68447635911529E-02 -7.50202604481630E-01 1.75224828231734E-01
|
|
-1.93934379505301E-02 1.29985672334513E-01 -2.16479662906147E-01
|
|
-3.79157716184416E-01 -1.03346457646465E+00 4.92547724605601E-02
|
|
-3.41797987555352E-01 5.33193657946584E-02 2.50472854866944E-01
|
|
3.55038952110171E-01 2.53558471311150E-02 8.10171111978815E-02
|
|
1.01147538436123E-01 8.20568746627179E-01 1.69927447421670E-01
|
|
-4.89218205007610E-01 1.43409196873379E-02 5.28762631207054E-01
|
|
6.62451078280031E-02 -2.27445880166428E-01 -1.48688805665928E-01
|
|
-6.41290762018163E-01 5.94799524914605E-01 -1.26866437179452E-02
|
|
-4.43916152232649E-01 3.35150773980266E-01 -1.87038171928207E-01
|
|
-4.58580168004481E-02 1.98791481958108E-01 2.60559102218462E-01
|
|
-6.67229511187115E-01 5.43717323501342E-01 -9.61368223599653E-03
|
|
5.32467792418964E-01 -2.03592734569674E-01 -2.66435148044487E-01
|
|
5.22206072480868E-01 9.33704452464441E-02 1.23870642838181E-01
|
|
-3.69767636289000E-01 -3.35871523835776E-01 -7.81148497768629E-01
|
|
-7.56332629753061E-01 -6.27773341296956E-01 7.07155497172285E-01
|
|
3.59024661010866E-01 -1.45258449879999E-01 -1.32132849323010E-01
|
|
4.48296689018965E-02 7.76417156816998E-01 5.51576511409281E-02
|
|
4.75631223758189E-01 -3.79520694336383E-01 -2.71009669814649E-01
|
|
6.02073671150381E-01 1.83330712330058E-01 -7.44855492369750E-02
|
|
-8.11853748890532E-02 -7.57755829109170E-02 -5.61932220475747E-01
|
|
3.71410871802024E-01 -6.73959850880567E-01 6.57448010299381E-01
|
|
-2.16817218951018E-01 -2.05702875842823E-01 -6.10373254669605E-02
|
|
2.33408837156276E-01 1.02897993189795E+00 5.22586164244363E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.03871E-03 4.30246E-04 (free atoms)
|
|
1.16268838991555E-04 -5.24708772504186E-04 -5.96571802529556E-04
|
|
1.10920031860429E-05 1.91372171394643E-04 -7.46973167675960E-04
|
|
-5.39958180490528E-05 3.92712605599191E-04 -3.17382797720584E-04
|
|
3.71254194961038E-04 -6.25586812153778E-04 3.29222450109129E-04
|
|
-1.97062150984945E-04 6.05038445619404E-04 -1.10262727867707E-04
|
|
-1.84622975972486E-04 1.03322407689989E-03 -9.21210432491096E-06
|
|
1.85664828935965E-04 -2.04249829190852E-04 -2.25370460001157E-04
|
|
2.83721295518289E-04 8.13224075438480E-04 -5.59441897772701E-04
|
|
1.77017295108195E-04 1.22283629919923E-05 2.02983160213037E-04
|
|
4.45262899995727E-04 4.37285594849546E-04 9.85229341090325E-04
|
|
4.95868974870089E-04 -5.80108261809398E-07 -1.68182605202942E-04
|
|
-3.00397945531059E-05 1.49446003934437E-05 -6.29192785046329E-04
|
|
3.51956460298018E-04 -4.65593503775458E-04 -3.75349555320570E-04
|
|
-3.82164410779489E-05 5.25101447804868E-04 -6.32791897326991E-04
|
|
6.19043083646619E-04 2.68615593611235E-04 1.42872686876281E-05
|
|
-3.60085301125006E-04 -6.00835368749689E-05 5.93932398278990E-04
|
|
-2.66938878625577E-04 -3.42497907770144E-04 -3.05694362868987E-04
|
|
1.14407675972543E-04 1.17990101666693E-04 5.34298128905020E-04
|
|
-1.18463222253887E-05 3.32545306501198E-04 -2.01762254422358E-04
|
|
-2.83275686071128E-04 4.37486445496350E-04 -1.25048319710069E-05
|
|
3.83147829042614E-04 -3.76542950822124E-04 3.40169018494641E-04
|
|
-3.28362999763404E-04 -6.12714885757631E-04 4.79422205502294E-05
|
|
7.69374862569421E-04 -2.36720123553079E-04 3.67340327800520E-04
|
|
2.81038394212785E-04 -2.42758998225163E-04 3.42412577250399E-04
|
|
-7.84488658537485E-04 -3.93455311697535E-04 5.75871325112529E-05
|
|
-1.03870688458287E-03 8.14324563217308E-05 6.49282163283411E-04
|
|
-5.94256420286513E-04 8.42058400715297E-05 -4.28833271220565E-05
|
|
1.44345868381084E-04 -6.62178990067935E-04 3.31624769592996E-04
|
|
-6.06610484222525E-04 -3.05718889349546E-04 -7.11694837226307E-04
|
|
-2.64742386919139E-06 2.74612922563203E-04 1.86307887241715E-04
|
|
-5.96096809770316E-04 -7.06236676134743E-04 2.67998540493531E-04
|
|
6.27788544026956E-04 1.37607248915557E-04 3.94654029897298E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20900590552779E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-6.51274E-03
|
|
Relative =-9.03457E-05
|
|
|
|
--- Iteration: (33/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 33, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.088983257794 -7.209E+01 9.505E-08 9.024E-01
|
|
ETOT 2 -72.088930115424 5.314E-05 1.832E-10 9.265E-01
|
|
ETOT 3 -72.091129598709 -2.199E-03 1.091E-08 6.749E-04
|
|
|
|
At SCF step 3 vres2 = 6.75E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.71111700E-03 sigma(3 2)= 2.23910376E-05
|
|
sigma(2 2)= -3.71879861E-03 sigma(3 1)= 2.21668112E-05
|
|
sigma(3 3)= -3.68531260E-03 sigma(2 1)= 2.29780622E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 33, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.199E-03, res2: 6.749E-04, residm: 1.091E-08, diffor: null, }
|
|
etotal : -7.20911296E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04196848E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.71111700E-03, 2.29780622E-06, 2.21668112E-05, ]
|
|
- [ 2.29780622E-06, -3.71879861E-03, 2.23910376E-05, ]
|
|
- [ 2.21668112E-05, 2.23910376E-05, -3.68531260E-03, ]
|
|
pressure_GPa: 1.0901E+02
|
|
xred :
|
|
- [ 9.7137E-03, -1.2165E-02, 2.5858E-03, Al]
|
|
- [ 7.7102E-03, 2.6280E-01, 2.4279E-01, Al]
|
|
- [ 2.4846E-01, 2.0520E-02, 2.3424E-01, Al]
|
|
- [ 2.6975E-01, 2.3330E-01, -5.4514E-03, Al]
|
|
- [ -1.2189E-02, -1.9541E-02, 5.1034E-01, Al]
|
|
- [ -1.7637E-02, 2.7163E-01, 7.3427E-01, Al]
|
|
- [ 2.6328E-01, -1.6110E-03, 7.4196E-01, Al]
|
|
- [ 2.4920E-01, 2.4775E-01, 4.8544E-01, Al]
|
|
- [ -4.6232E-03, 4.7215E-01, 1.3977E-03, Al]
|
|
- [ 1.8913E-03, 7.5504E-01, 2.5920E-01, Al]
|
|
- [ 2.4621E-01, 4.7502E-01, 2.4174E-01, Al]
|
|
- [ 2.4233E-01, 7.4420E-01, 1.4720E-02, Al]
|
|
- [ 1.5351E-02, 5.0679E-01, 5.0283E-01, Al]
|
|
- [ 9.1925E-03, 7.7379E-01, 7.5692E-01, Al]
|
|
- [ 2.3981E-01, 5.0434E-01, 7.7425E-01, Al]
|
|
- [ 2.5778E-01, 7.4262E-01, 4.9307E-01, Al]
|
|
- [ 4.8883E-01, 9.1110E-03, -7.6555E-03, Al]
|
|
- [ 4.9457E-01, 2.5488E-01, 2.5012E-01, Al]
|
|
- [ 7.5671E-01, 2.2116E-02, 2.5047E-01, Al]
|
|
- [ 7.2886E-01, 2.6053E-01, -4.9681E-03, Al]
|
|
- [ 5.0335E-01, -8.5148E-03, 4.9122E-01, Al]
|
|
- [ 4.9791E-01, 2.5919E-01, 7.4949E-01, Al]
|
|
- [ 7.3302E-01, -1.1206E-02, 7.4679E-01, Al]
|
|
- [ 7.2664E-01, 2.3194E-01, 5.1813E-01, Al]
|
|
- [ 5.0566E-01, 4.9864E-01, 1.4698E-02, Al]
|
|
- [ 5.0337E-01, 7.8009E-01, 2.4432E-01, Al]
|
|
- [ 7.6371E-01, 4.8953E-01, 2.5067E-01, Al]
|
|
- [ 7.7483E-01, 7.4787E-01, 3.7735E-03, Al]
|
|
- [ 4.9739E-01, 5.0289E-01, 4.6388E-01, Al]
|
|
- [ 5.0439E-01, 7.2607E-01, 7.7998E-01, Al]
|
|
- [ 7.4183E-01, 4.9484E-01, 7.4351E-01, Al]
|
|
- [ 7.5269E-01, 7.6539E-01, 5.1526E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.64787363E-02, 6.95408133E-02, -6.27726704E-03, ]
|
|
- [ -3.78240994E-02, -7.35437929E-02, 2.99255543E-02, ]
|
|
- [ -3.68229491E-03, -5.57932673E-02, 5.91997939E-02, ]
|
|
- [ -7.04238855E-02, 6.53746994E-02, -2.35879553E-02, ]
|
|
- [ 5.34556554E-02, 8.77060196E-02, -2.69697786E-02, ]
|
|
- [ 4.06805835E-02, -7.73751202E-02, 2.15346990E-02, ]
|
|
- [ -1.80643421E-02, 3.92181326E-03, -7.80907335E-03, ]
|
|
- [ -2.02413231E-03, -1.36831966E-02, 5.71587197E-02, ]
|
|
- [ 6.96403182E-03, 6.32179874E-02, -1.85558940E-02, ]
|
|
- [ -1.94135107E-03, -1.56727287E-02, -1.01678194E-02, ]
|
|
- [ 5.34447029E-03, 7.81544890E-02, -8.64094613E-03, ]
|
|
- [ 1.68428257E-02, -1.97933186E-03, -6.06511723E-03, ]
|
|
- [ -3.35576181E-02, 3.24927633E-03, -3.35336264E-03, ]
|
|
- [ -6.19565541E-03, -7.76737950E-02, -6.51183629E-03, ]
|
|
- [ 2.15435484E-02, -1.01295228E-02, -4.07929505E-02, ]
|
|
- [ 1.14155154E-03, 1.79519035E-02, 9.49475478E-03, ]
|
|
- [ 5.84336332E-02, -4.13162662E-02, 1.18011649E-02, ]
|
|
- [ 3.49223370E-02, -4.16275804E-02, -2.63536901E-03, ]
|
|
- [ -2.00386887E-03, -2.54783557E-02, -1.92899851E-02, ]
|
|
- [ 4.78645873E-02, -4.93797564E-02, 2.41423496E-03, ]
|
|
- [ -3.78902821E-02, 2.28023227E-02, 2.12237532E-02, ]
|
|
- [ -2.86243764E-02, -4.58533953E-03, -1.57734357E-02, ]
|
|
- [ 1.76135047E-02, 3.14544368E-02, 5.42277793E-02, ]
|
|
- [ 4.56529835E-02, 4.73201454E-02, -5.31654964E-02, ]
|
|
- [ -1.64842478E-02, 2.04754719E-02, 1.71008565E-03, ]
|
|
- [ 9.23293208E-03, -5.87404871E-02, -1.55003453E-02, ]
|
|
- [ -1.95576247E-02, 2.79657051E-02, 2.12261078E-02, ]
|
|
- [ -4.25641624E-02, -6.72325825E-03, 5.38709998E-03, ]
|
|
- [ 1.92258317E-02, 1.84121662E-02, 6.61897018E-02, ]
|
|
- [ -1.67480783E-02, 4.24690659E-02, -5.10299341E-02, ]
|
|
- [ 1.27095534E-02, 3.40452882E-02, -3.28943698E-03, ]
|
|
- [ -2.75632740E-02, -8.03598050E-02, -4.20774463E-02, ]
|
|
force_length_stats: {min: 1.80106685E-02, max: 1.06194265E-01, mean: 5.88002270E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.30978984
|
|
2 2.00000 1.36427604
|
|
3 2.00000 1.41329825
|
|
4 2.00000 1.38995822
|
|
5 2.00000 1.29470942
|
|
6 2.00000 1.32741079
|
|
7 2.00000 1.26167065
|
|
8 2.00000 1.24244100
|
|
9 2.00000 1.24774458
|
|
10 2.00000 1.28951479
|
|
11 2.00000 1.35097415
|
|
12 2.00000 1.26824909
|
|
13 2.00000 1.24339260
|
|
14 2.00000 1.29406315
|
|
15 2.00000 1.22651955
|
|
16 2.00000 1.27171563
|
|
17 2.00000 1.39251808
|
|
18 2.00000 1.43427418
|
|
19 2.00000 1.20724376
|
|
20 2.00000 1.29972177
|
|
21 2.00000 1.33148432
|
|
22 2.00000 1.30189077
|
|
23 2.00000 1.33982851
|
|
24 2.00000 1.42743144
|
|
25 2.00000 1.30090355
|
|
26 2.00000 1.20455835
|
|
27 2.00000 1.28702701
|
|
28 2.00000 1.16448897
|
|
29 2.00000 1.22936434
|
|
30 2.00000 1.28486644
|
|
31 2.00000 1.33128395
|
|
32 2.00000 1.31884770
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.24432022270948E-01 -1.55834539092392E-01 3.31240821048829E-02
|
|
9.87679544791753E-02 3.36649649068208E+00 3.11012498473854E+00
|
|
3.18273688272911E+00 2.62865572034809E-01 3.00060956320554E+00
|
|
3.45549722234807E+00 2.98856883520345E+00 -6.98318171110837E-02
|
|
-1.56136261995463E-01 -2.50317886215957E-01 6.53749593495447E+00
|
|
-2.25930215817566E-01 3.47963026566649E+00 9.40594487215227E+00
|
|
3.37259822913725E+00 -2.06367771809803E-02 9.50450986970263E+00
|
|
3.19222792739511E+00 3.17371514358269E+00 6.21846998900132E+00
|
|
-5.92227181117135E-02 6.04826957378442E+00 1.79040525115796E-02
|
|
2.42273767424441E-02 9.67206709139225E+00 3.32038304852934E+00
|
|
3.15389916147512E+00 6.08494886884291E+00 3.09675266737439E+00
|
|
3.10426393383110E+00 9.53321091786523E+00 1.88563412957770E-01
|
|
1.96651168674056E-01 6.49193290096227E+00 6.44127912538570E+00
|
|
1.17756493200625E-01 9.91225592062882E+00 9.69617923305377E+00
|
|
3.07195884090503E+00 6.46059399741070E+00 9.91808918410235E+00
|
|
3.30222058635673E+00 9.51294380263885E+00 6.31627635286454E+00
|
|
6.26191673165122E+00 1.16711945280958E-01 -9.80668877079067E-02
|
|
6.33547491461927E+00 3.26503045537345E+00 3.20406884483160E+00
|
|
9.69345907103254E+00 2.83301441046822E-01 3.20846563290493E+00
|
|
9.33670632364564E+00 3.33738639201357E+00 -6.36415204732795E-02
|
|
6.44791692101549E+00 -1.09074702896720E-01 6.29251766528246E+00
|
|
6.37826248836107E+00 3.32024814352513E+00 9.60101533919182E+00
|
|
9.39002812022778E+00 -1.43545953668772E-01 9.56635905939290E+00
|
|
9.30827068459031E+00 2.97114330145878E+00 6.63726343924209E+00
|
|
6.47756142008268E+00 6.38754051191652E+00 1.88277349627756E-01
|
|
6.44815851417680E+00 9.99296809864748E+00 3.12978897819950E+00
|
|
9.78306583188612E+00 6.27092074643326E+00 3.21105738126498E+00
|
|
9.92561684139426E+00 9.58024454660650E+00 4.83380193654793E-02
|
|
6.37156093980053E+00 6.44203699678445E+00 5.94236059455332E+00
|
|
6.46128058336025E+00 9.30089827711349E+00 9.99157233756247E+00
|
|
9.50280644324590E+00 6.33883650187210E+00 9.52430218346299E+00
|
|
9.64196556729049E+00 9.80464312028774E+00 6.60044702777130E+00
|
|
Reduced coordinates (xred)
|
|
9.71366294074536E-03 -1.21650694061196E-02 2.58579875916338E-03
|
|
7.71022283209799E-03 2.62802224096962E-01 2.42788835654843E-01
|
|
2.48457211766519E-01 2.05203412985800E-02 2.34239622420417E-01
|
|
2.69749978325376E-01 2.33299674879270E-01 -5.45135184317593E-03
|
|
-1.21886231065935E-02 -1.95408185960934E-02 5.10343164321192E-01
|
|
-1.76370191895056E-02 2.71633900520413E-01 7.34265797982222E-01
|
|
2.63278550283938E-01 -1.61098963161439E-03 7.41960177182094E-01
|
|
2.49198120795871E-01 2.47752938609110E-01 4.85438718891594E-01
|
|
-4.62316300637889E-03 4.72152191552258E-01 1.39766217888989E-03
|
|
1.89128624062795E-03 7.55040366228903E-01 2.59202423772782E-01
|
|
2.46206023534357E-01 4.75015524499837E-01 2.41744938905105E-01
|
|
2.42331298503599E-01 7.44200696164342E-01 1.47200166243380E-02
|
|
1.53513792875922E-02 5.06786331066531E-01 5.02832094097244E-01
|
|
9.19254435602069E-03 7.73790469994444E-01 7.56922656756734E-01
|
|
2.39809433325919E-01 5.04339890508251E-01 7.74245837947100E-01
|
|
2.57784589098886E-01 7.42618563828169E-01 4.93073876101838E-01
|
|
4.88830345952476E-01 9.11100275417311E-03 -7.65549474690919E-03
|
|
4.94572592866453E-01 2.54881378249294E-01 2.50122470322529E-01
|
|
7.56710309994734E-01 2.21156472323827E-02 2.50465701241603E-01
|
|
7.28860759066795E-01 2.60529772990911E-01 -4.96811244912408E-03
|
|
5.03350267058196E-01 -8.51480896929897E-03 4.91219177617678E-01
|
|
4.97912762557461E-01 2.59191892546849E-01 7.49493781357675E-01
|
|
7.33023272461185E-01 -1.12057731201227E-02 7.46788373098587E-01
|
|
7.26640958984411E-01 2.31939367795377E-01 5.18131416022021E-01
|
|
5.05664435603644E-01 4.98637042304178E-01 1.46976853729708E-02
|
|
5.03369126789758E-01 7.80091186467407E-01 2.44323885885988E-01
|
|
7.63705373293218E-01 4.89533235474884E-01 2.50668023517953E-01
|
|
7.74833477079958E-01 7.47872329945863E-01 3.77345974750034E-03
|
|
4.97389612786927E-01 5.02891256579583E-01 4.63884511674732E-01
|
|
5.04393488162393E-01 7.26065439275058E-01 7.79982227756633E-01
|
|
7.41827200877900E-01 4.94835011855745E-01 7.43505244610694E-01
|
|
7.52690520475448E-01 7.65389783004508E-01 5.15257379217119E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.77060E-02 3.69536E-02 (free atoms)
|
|
-2.64787362535963E-02 6.95408132977899E-02 -6.27726704499443E-03
|
|
-3.78240993997737E-02 -7.35437928836621E-02 2.99255542948270E-02
|
|
-3.68229491152874E-03 -5.57932673090894E-02 5.91997938777592E-02
|
|
-7.04238854949957E-02 6.53746993668205E-02 -2.35879553002183E-02
|
|
5.34556554094673E-02 8.77060196270915E-02 -2.69697785863239E-02
|
|
4.06805834653857E-02 -7.73751202103525E-02 2.15346989742434E-02
|
|
-1.80643420976706E-02 3.92181326262388E-03 -7.80907334563996E-03
|
|
-2.02413230542642E-03 -1.36831965698656E-02 5.71587197339040E-02
|
|
6.96403181609294E-03 6.32179873889984E-02 -1.85558939714893E-02
|
|
-1.94135107401288E-03 -1.56727286962632E-02 -1.01678194461841E-02
|
|
5.34447028699105E-03 7.81544889746940E-02 -8.64094612506045E-03
|
|
1.68428257125901E-02 -1.97933186257284E-03 -6.06511722837554E-03
|
|
-3.35576181046603E-02 3.24927633299887E-03 -3.35336264408635E-03
|
|
-6.19565541304665E-03 -7.76737950235578E-02 -6.51183628911599E-03
|
|
2.15435484073334E-02 -1.01295227523069E-02 -4.07929505079188E-02
|
|
1.14155154356773E-03 1.79519034677680E-02 9.49475477656268E-03
|
|
5.84336332033996E-02 -4.13162661809255E-02 1.18011648803811E-02
|
|
3.49223370088577E-02 -4.16275803613644E-02 -2.63536900617494E-03
|
|
-2.00386887196837E-03 -2.54783557040100E-02 -1.92899850625855E-02
|
|
4.78645873164514E-02 -4.93797564058945E-02 2.41423495760626E-03
|
|
-3.78902821127659E-02 2.28023227177145E-02 2.12237532348954E-02
|
|
-2.86243764285668E-02 -4.58533952982624E-03 -1.57734356576817E-02
|
|
1.76135047258891E-02 3.14544367754468E-02 5.42277792849042E-02
|
|
4.56529834830799E-02 4.73201453737484E-02 -5.31654963634505E-02
|
|
-1.64842478237361E-02 2.04754719347894E-02 1.71008564891801E-03
|
|
9.23293208480348E-03 -5.87404871220521E-02 -1.55003453168981E-02
|
|
-1.95576247086659E-02 2.79657051073470E-02 2.12261077740588E-02
|
|
-4.25641623571193E-02 -6.72325824958908E-03 5.38709998312315E-03
|
|
1.92258317454735E-02 1.84121661874375E-02 6.61897018104039E-02
|
|
-1.67480783293370E-02 4.24690658612297E-02 -5.10299340702358E-02
|
|
1.27095534449687E-02 3.40452882079380E-02 -3.28943698079579E-03
|
|
-2.75632739674811E-02 -8.03598050231041E-02 -4.20774462843577E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.39192611408569E-01 -8.90817818344689E-01 8.04117908463787E-02
|
|
4.84526713311101E-01 9.42095986839712E-01 -3.83346350516734E-01
|
|
4.71701978166831E-02 7.14711754229435E-01 -7.58349359574096E-01
|
|
9.02129973190895E-01 -8.37449898888971E-01 3.02161707395797E-01
|
|
-6.84766945795276E-01 -1.12351411142304E+00 3.45482863690809E-01
|
|
-5.21118274191591E-01 9.91175289894615E-01 -2.75859493860058E-01
|
|
2.31404222271160E-01 -5.02384278942119E-02 1.00034229557648E-01
|
|
2.59291348325124E-02 1.75281748059979E-01 -7.32203199791310E-01
|
|
-8.92092475641506E-02 -8.09822418453070E-01 2.37701001774778E-01
|
|
2.48687072581050E-02 2.00767654599132E-01 1.30249767105618E-01
|
|
-6.84626643763554E-02 -1.00115900376583E+00 1.10690519862024E-01
|
|
-2.15756597378280E-01 2.53552411595581E-02 7.76941516954907E-02
|
|
4.29873087920698E-01 -4.16232298257155E-02 4.29565754707462E-02
|
|
7.93663458411275E-02 9.95001314251776E-01 8.34166228635758E-02
|
|
-2.75972855097941E-01 1.29759186457052E-01 5.22557696006439E-01
|
|
-1.46232752731026E-02 -2.29963883422108E-01 -1.21627808687768E-01
|
|
-7.48534841335549E-01 5.29261369777656E-01 -1.51172922117681E-01
|
|
-4.47355137083467E-01 5.33249304429079E-01 3.37590769691009E-02
|
|
2.56695602499149E-02 3.26377736568368E-01 2.47104708651721E-01
|
|
-6.13145363523742E-01 6.32554679559509E-01 -3.09263498069362E-02
|
|
4.85374513864531E-01 -2.92097754013923E-01 -2.71876278939010E-01
|
|
3.66678262049940E-01 5.87381993770741E-02 2.02057710774902E-01
|
|
-2.25628995538640E-01 -4.02931335093474E-01 -6.94657852639623E-01
|
|
-5.84814718418253E-01 -6.06171062237717E-01 6.81050008415801E-01
|
|
2.11163214622060E-01 -2.62290795484652E-01 -2.19061971626398E-02
|
|
-1.18273860006333E-01 7.52465640033488E-01 1.98559423509464E-01
|
|
2.50533172518010E-01 -3.58240682425116E-01 -2.71906440585694E-01
|
|
5.45246919794699E-01 8.61249381772361E-02 -6.90087507838076E-02
|
|
-2.46282904659516E-01 -2.35859848861075E-01 -8.47890080191274E-01
|
|
2.14542883398807E-01 -5.44028733682352E-01 6.53693455439720E-01
|
|
-1.62809379630049E-01 -4.36120141943686E-01 4.21376877239940E-02
|
|
3.53085539523434E-01 1.02940910234596E+00 5.39012086902622E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.05310E-03 4.30246E-04 (free atoms)
|
|
6.92371967728310E-05 -3.90296213406304E-04 -6.46407962139885E-04
|
|
-8.61623024048922E-05 1.95741933923571E-05 -7.06994829211873E-04
|
|
-5.82006199569793E-05 2.97638936035029E-04 -2.23093138678416E-04
|
|
2.45291088584399E-04 -5.33417817866582E-04 3.09637363800842E-04
|
|
-9.80549671363076E-05 7.69396433220782E-04 -1.75496674498313E-04
|
|
-1.37017814702809E-04 9.09823911127415E-04 2.81573263783042E-05
|
|
1.66417291370240E-04 -2.20170435410319E-04 -2.31492962437159E-04
|
|
3.00057084474153E-04 8.38147724454198E-04 -4.69717712656289E-04
|
|
1.77169086712902E-04 1.23270635700422E-04 1.80819062103635E-04
|
|
4.48431685020476E-04 4.20370921683501E-04 1.03743831031998E-03
|
|
5.69988032147166E-04 1.59315716858527E-04 -1.68895774555868E-04
|
|
3.34859600603873E-05 6.08665185350378E-06 -6.77559004360915E-04
|
|
3.01235366861088E-04 -4.71523127894282E-04 -3.90571639806278E-04
|
|
-5.33487144881691E-05 4.09460644264597E-04 -6.61155202639363E-04
|
|
7.07154582954985E-04 2.72462446672956E-04 -7.23993567629009E-05
|
|
-3.72940125351984E-04 -2.66348504339707E-05 6.14915517065393E-04
|
|
-1.77616736255446E-04 -4.35842077889185E-04 -3.12264176698163E-04
|
|
1.80401345717703E-04 8.10256843256875E-05 5.75009985171664E-04
|
|
9.59910238567698E-07 3.08140060967166E-04 -2.40647627026793E-04
|
|
-1.74028137481942E-04 3.58406918662792E-04 -1.23242793940455E-05
|
|
2.98906685680627E-04 -3.49852355046416E-04 3.78960775277038E-04
|
|
-4.16296324433888E-04 -6.24393310448393E-04 3.47595038455850E-05
|
|
8.31690380282737E-04 -1.88500415526333E-04 4.88004157749799E-04
|
|
4.08753127853659E-04 -1.42746997485535E-04 2.29067129914171E-04
|
|
-8.41910034385111E-04 -3.79623450993995E-04 8.40568094909057E-05
|
|
-1.05309867568767E-03 -4.23897939962752E-05 6.48464976017876E-04
|
|
-6.81442865293410E-04 1.42750222621092E-04 -7.67964211775310E-07
|
|
4.47463129659756E-05 -6.90591826267018E-04 3.38759117559716E-04
|
|
-6.03248325989097E-04 -3.02844360647381E-04 -6.38205070955500E-04
|
|
-7.18276830680225E-05 3.86725397607556E-04 8.14451619135184E-05
|
|
-5.56986920863155E-04 -6.87405834431872E-04 2.85067528362701E-04
|
|
5.98255109800990E-04 -1.63636317037162E-05 3.13430651062401E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20911295987094E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.07054E-03
|
|
Relative =-1.48500E-05
|
|
|
|
--- Iteration: (34/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 34, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.084801411307 -7.208E+01 1.268E-07 1.171E+00
|
|
ETOT 2 -72.084442120629 3.593E-04 6.454E-11 1.326E+00
|
|
ETOT 3 -72.087595708265 -3.154E-03 4.494E-09 6.286E-04
|
|
|
|
At SCF step 3 vres2 = 6.29E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.70088423E-03 sigma(3 2)= 1.40825311E-05
|
|
sigma(2 2)= -3.73361555E-03 sigma(3 1)= 2.63565584E-05
|
|
sigma(3 3)= -3.69597472E-03 sigma(2 1)= 2.08634954E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 34, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.154E-03, res2: 6.286E-04, residm: 4.494E-09, diffor: null, }
|
|
etotal : -7.20875957E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04089381E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.70088423E-03, 2.08634954E-05, 2.63565584E-05, ]
|
|
- [ 2.08634954E-05, -3.73361555E-03, 1.40825311E-05, ]
|
|
- [ 2.63565584E-05, 1.40825311E-05, -3.69597472E-03, ]
|
|
pressure_GPa: 1.0916E+02
|
|
xred :
|
|
- [ 9.6370E-03, -1.3562E-02, -2.6986E-03, Al]
|
|
- [ 6.0770E-03, 2.6113E-01, 2.3794E-01, Al]
|
|
- [ 2.4793E-01, 2.1556E-02, 2.3385E-01, Al]
|
|
- [ 2.7002E-01, 2.3060E-01, -3.5322E-03, Al]
|
|
- [ -1.1695E-02, -1.1481E-02, 5.0830E-01, Al]
|
|
- [ -1.7828E-02, 2.7696E-01, 7.3498E-01, Al]
|
|
- [ 2.6419E-01, -3.2918E-03, 7.3999E-01, Al]
|
|
- [ 2.5155E-01, 2.5409E-01, 4.8308E-01, Al]
|
|
- [ -3.1131E-03, 4.7458E-01, 2.4007E-03, Al]
|
|
- [ 5.3576E-03, 7.5798E-01, 2.6724E-01, Al]
|
|
- [ 2.5095E-01, 4.7813E-01, 2.4026E-01, Al]
|
|
- [ 2.4307E-01, 7.4418E-01, 9.2032E-03, Al]
|
|
- [ 1.6941E-02, 5.0316E-01, 4.9969E-01, Al]
|
|
- [ 8.6173E-03, 7.7523E-01, 7.5158E-01, Al]
|
|
- [ 2.4595E-01, 5.0629E-01, 7.7271E-01, Al]
|
|
- [ 2.5486E-01, 7.4284E-01, 4.9810E-01, Al]
|
|
- [ 4.8877E-01, 4.7015E-03, -9.8876E-03, Al]
|
|
- [ 4.9680E-01, 2.5464E-01, 2.5467E-01, Al]
|
|
- [ 7.5671E-01, 2.3984E-02, 2.4813E-01, Al]
|
|
- [ 7.2868E-01, 2.6220E-01, -5.0197E-03, Al]
|
|
- [ 5.0474E-01, -1.0747E-02, 4.9467E-01, Al]
|
|
- [ 4.9390E-01, 2.5421E-01, 7.4944E-01, Al]
|
|
- [ 7.3999E-01, -1.1965E-02, 7.5192E-01, Al]
|
|
- [ 7.3101E-01, 2.3197E-01, 5.1863E-01, Al]
|
|
- [ 4.9864E-01, 4.9610E-01, 1.5460E-02, Al]
|
|
- [ 4.9530E-01, 7.7835E-01, 2.4908E-01, Al]
|
|
- [ 7.5781E-01, 4.9132E-01, 2.5117E-01, Al]
|
|
- [ 7.7413E-01, 7.4229E-01, 6.5376E-03, Al]
|
|
- [ 4.9306E-01, 5.0088E-01, 4.6032E-01, Al]
|
|
- [ 5.0334E-01, 7.3016E-01, 7.7940E-01, Al]
|
|
- [ 7.3783E-01, 4.9016E-01, 7.4571E-01, Al]
|
|
- [ 7.5676E-01, 7.6335E-01, 5.1670E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.55591079E-02, 6.69988372E-02, 7.79233572E-03, ]
|
|
- [ -2.73088807E-02, -5.95042154E-02, 3.66318118E-02, ]
|
|
- [ -4.12955929E-03, -5.86287117E-02, 6.30162742E-02, ]
|
|
- [ -6.88086641E-02, 7.08564996E-02, -2.93315553E-02, ]
|
|
- [ 5.06600295E-02, 7.89139507E-02, -1.97179124E-02, ]
|
|
- [ 5.04160018E-02, -8.50449136E-02, 2.41462410E-02, ]
|
|
- [ -2.46834257E-02, 1.04751095E-02, -5.57032740E-03, ]
|
|
- [ -1.13180120E-02, -3.16487004E-02, 6.21156710E-02, ]
|
|
- [ 1.01336171E-02, 6.39619887E-02, -2.02935174E-02, ]
|
|
- [ -5.87727454E-03, -1.98056718E-02, -3.62481134E-02, ]
|
|
- [ -2.25525300E-02, 7.03964369E-02, -1.07447518E-02, ]
|
|
- [ 7.04224972E-03, 2.34943718E-03, 6.87046872E-03, ]
|
|
- [ -3.76847691E-02, 8.57790158E-03, -1.95161242E-03, ]
|
|
- [ -2.86275881E-03, -8.56418438E-02, 9.01202877E-04, ]
|
|
- [ 4.69666886E-03, -1.93306966E-02, -4.20975307E-02, ]
|
|
- [ 8.65058904E-03, 1.60688099E-02, 6.03208152E-03, ]
|
|
- [ 5.98514035E-02, -3.18699654E-02, 2.25988308E-02, ]
|
|
- [ 3.15197966E-02, -5.36801085E-02, -2.03419649E-02, ]
|
|
- [ -7.07021030E-03, -3.59230957E-02, -1.64143623E-02, ]
|
|
- [ 4.13220566E-02, -5.24546427E-02, 4.37216109E-03, ]
|
|
- [ -2.92734219E-02, 2.72914787E-02, 1.95836766E-02, ]
|
|
- [ -1.30465690E-02, -2.45496190E-04, -2.00598955E-02, ]
|
|
- [ 4.90942385E-03, 3.43606814E-02, 4.09789526E-02, ]
|
|
- [ 2.99460566E-02, 4.35369441E-02, -4.89486257E-02, ]
|
|
- [ 1.23147586E-03, 2.61670562E-02, -8.47457116E-03, ]
|
|
- [ 2.01117226E-02, -5.45433242E-02, -2.49277119E-02, ]
|
|
- [ -2.15073606E-03, 2.43951531E-02, 2.00172994E-02, ]
|
|
- [ -3.82019697E-02, 4.03090299E-03, 2.76843488E-03, ]
|
|
- [ 3.14941950E-02, 3.13814017E-02, 8.84530768E-02, ]
|
|
- [ -3.52946250E-03, 3.03785539E-02, -5.04683007E-02, ]
|
|
- [ 6.81818664E-03, 4.92342283E-02, -9.88445419E-03, ]
|
|
- [ -3.47461214E-02, -7.10539855E-02, -4.08033118E-02, ]
|
|
force_length_stats: {min: 1.01151607E-02, max: 1.03032111E-01, mean: 5.97931528E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29747085
|
|
2 2.00000 1.33296607
|
|
3 2.00000 1.39441047
|
|
4 2.00000 1.41802355
|
|
5 2.00000 1.34718950
|
|
6 2.00000 1.34192206
|
|
7 2.00000 1.29349612
|
|
8 2.00000 1.26105055
|
|
9 2.00000 1.19435476
|
|
10 2.00000 1.26644386
|
|
11 2.00000 1.35436360
|
|
12 2.00000 1.34952627
|
|
13 2.00000 1.23389086
|
|
14 2.00000 1.33229056
|
|
15 2.00000 1.24292497
|
|
16 2.00000 1.28560218
|
|
17 2.00000 1.36191812
|
|
18 2.00000 1.45792504
|
|
19 2.00000 1.19626573
|
|
20 2.00000 1.30642150
|
|
21 2.00000 1.32086039
|
|
22 2.00000 1.34335076
|
|
23 2.00000 1.31645498
|
|
24 2.00000 1.38417439
|
|
25 2.00000 1.30862468
|
|
26 2.00000 1.18208224
|
|
27 2.00000 1.28139636
|
|
28 2.00000 1.20174257
|
|
29 2.00000 1.29012120
|
|
30 2.00000 1.30174658
|
|
31 2.00000 1.31878352
|
|
32 2.00000 1.27905633
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.23450284033734E-01 -1.73726621664323E-01 -3.45696740631099E-02
|
|
7.78462572039671E-02 3.34513152979634E+00 3.04797808627288E+00
|
|
3.17592752068529E+00 2.76129394925019E-01 2.99558016466963E+00
|
|
3.45894478819137E+00 2.95403149995814E+00 -4.52475852529185E-02
|
|
-1.49816675510227E-01 -1.47074583426299E-01 6.51134020174079E+00
|
|
-2.28379430043332E-01 3.54790978509761E+00 9.41506617622206E+00
|
|
3.38429805253273E+00 -4.21681405986403E-02 9.47923968253085E+00
|
|
3.22230526532195E+00 3.25492748207443E+00 6.18819459313212E+00
|
|
-3.98793244664451E-02 6.07931159544637E+00 3.07526931493211E-02
|
|
6.86314420391168E-02 9.70970808915174E+00 3.42331800328658E+00
|
|
3.21473236428881E+00 6.12485357727821E+00 3.07779436751066E+00
|
|
3.11372222248698E+00 9.53299299886889E+00 1.17893541385790E-01
|
|
2.17019857530642E-01 6.44544813091920E+00 6.40107297952446E+00
|
|
1.10387010326653E-01 9.93076020096427E+00 9.62768962629146E+00
|
|
3.15060677263667E+00 6.48555033383693E+00 9.89841602660127E+00
|
|
3.26479891960264E+00 9.51573620985515E+00 6.38059963303626E+00
|
|
6.26117001060632E+00 6.02264451151699E-02 -1.26659628372652E-01
|
|
6.36403720574496E+00 3.26199557910491E+00 3.26226132486099E+00
|
|
9.69351111708635E+00 3.07234351833531E-01 3.17852966380941E+00
|
|
9.33437746205184E+00 3.35874199696660E+00 -6.43024321883209E-02
|
|
6.46576954330816E+00 -1.37665396028708E-01 6.33666261587715E+00
|
|
6.32687334587796E+00 3.25641561097519E+00 9.60029405204892E+00
|
|
9.47933102958691E+00 -1.53269686633524E-01 9.63213345125893E+00
|
|
9.36421847410933E+00 2.97150576941587E+00 6.64367992329761E+00
|
|
6.38755530681462E+00 6.35505177993731E+00 1.98039124753833E-01
|
|
6.34483397173886E+00 9.97067937160332E+00 3.19076582501765E+00
|
|
9.70748827820712E+00 6.29381295597053E+00 3.21743442398576E+00
|
|
9.91666638270096E+00 9.50867528164869E+00 8.37468637372633E-02
|
|
6.31604784948681E+00 6.41622323109601E+00 5.89670468845181E+00
|
|
6.44778984683930E+00 9.35335465450394E+00 9.98411902903097E+00
|
|
9.45165064120845E+00 6.27893831563589E+00 9.55249841299782E+00
|
|
9.69408420777189E+00 9.77855825637266E+00 6.61897414539516E+00
|
|
Reduced coordinates (xred)
|
|
9.63702451473333E-03 -1.35617971634913E-02 -2.69864746784621E-03
|
|
6.07699119468908E-03 2.61134389523524E-01 2.37937399396790E-01
|
|
2.47925645642880E-01 2.15557685343496E-02 2.33847007390291E-01
|
|
2.70019109148429E-01 2.30603551909300E-01 -3.53220806033712E-03
|
|
-1.16952908282769E-02 -1.14812321175877E-02 5.08301342836908E-01
|
|
-1.78282146794170E-02 2.76964073778112E-01 7.34977843577054E-01
|
|
2.64191885443617E-01 -3.29181425438253E-03 7.39987484975086E-01
|
|
2.51546078479465E-01 2.54092699615490E-01 4.83075300010314E-01
|
|
-3.11314008325099E-03 4.74575456318998E-01 2.40067862211718E-03
|
|
5.35764574856493E-03 7.57978773548145E-01 2.67237939366634E-01
|
|
2.50954907438627E-01 4.78130646157549E-01 2.40264977947749E-01
|
|
2.43069650467367E-01 7.44183684533091E-01 9.20324288725921E-03
|
|
1.69414408689026E-02 5.03157543397283E-01 4.99693441024548E-01
|
|
8.61725295290034E-03 7.75234988365673E-01 7.51576083238990E-01
|
|
2.45949006450950E-01 5.06288082266739E-01 7.72710072334213E-01
|
|
2.54863303637989E-01 7.42836550339981E-01 4.98095209448576E-01
|
|
4.88772053911501E-01 4.70151796371350E-03 -9.88755881129213E-03
|
|
4.96802279917639E-01 2.54644463630360E-01 2.54665208810382E-01
|
|
7.56714372918529E-01 2.39839462789642E-02 2.48128779376222E-01
|
|
7.28678958786248E-01 2.62196877202701E-01 -5.01970586950202E-03
|
|
5.04743914387835E-01 -1.07467131950592E-02 4.94665309592283E-01
|
|
4.93901119896796E-01 2.54208868928587E-01 7.49437474789143E-01
|
|
7.39994615892811E-01 -1.19648467317349E-02 7.51922986046755E-01
|
|
7.31008467924225E-01 2.31967663498506E-01 5.18632312513475E-01
|
|
4.98638197253288E-01 4.96100841525161E-01 1.54597287083398E-02
|
|
4.95303198418334E-01 7.78351239001040E-01 2.49083983217615E-01
|
|
7.57805486198838E-01 4.91320293206131E-01 2.51165841060559E-01
|
|
7.74134768360731E-01 7.42285345952279E-01 6.53761621680431E-03
|
|
4.93056038211304E-01 5.00876130452460E-01 4.60320428450571E-01
|
|
5.03340347138118E-01 7.30160394574858E-01 7.79400392586336E-01
|
|
7.37833773708700E-01 4.90159119097259E-01 7.45706355425279E-01
|
|
7.56759110676962E-01 7.63353493862034E-01 5.16703680358717E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.84531E-02 3.74566E-02 (free atoms)
|
|
-2.55591079067495E-02 6.69988371695197E-02 7.79233571761542E-03
|
|
-2.73088807201772E-02 -5.95042154327785E-02 3.66318117641652E-02
|
|
-4.12955928974269E-03 -5.86287116963560E-02 6.30162742305778E-02
|
|
-6.88086641424373E-02 7.08564995801103E-02 -2.93315552506552E-02
|
|
5.06600294547158E-02 7.89139506759999E-02 -1.97179124040362E-02
|
|
5.04160017865837E-02 -8.50449136424487E-02 2.41462410112019E-02
|
|
-2.46834257494626E-02 1.04751094784913E-02 -5.57032739539960E-03
|
|
-1.13180120164583E-02 -3.16487004378105E-02 6.21156709753834E-02
|
|
1.01336170826457E-02 6.39619887062606E-02 -2.02935173645064E-02
|
|
-5.87727454188469E-03 -1.98056718459758E-02 -3.62481133612886E-02
|
|
-2.25525299637335E-02 7.03964369410562E-02 -1.07447518479638E-02
|
|
7.04224971731561E-03 2.34943718096139E-03 6.87046871828083E-03
|
|
-3.76847690948815E-02 8.57790158046895E-03 -1.95161242088659E-03
|
|
-2.86275881027798E-03 -8.56418437897286E-02 9.01202877418388E-04
|
|
4.69666885688832E-03 -1.93306965716986E-02 -4.20975307359419E-02
|
|
8.65058904427176E-03 1.60688099163594E-02 6.03208152216499E-03
|
|
5.98514034606763E-02 -3.18699654034125E-02 2.25988307699183E-02
|
|
3.15197966431691E-02 -5.36801084874216E-02 -2.03419648885815E-02
|
|
-7.07021030077809E-03 -3.59230956537693E-02 -1.64143622590032E-02
|
|
4.13220565702873E-02 -5.24546426511409E-02 4.37216109260492E-03
|
|
-2.92734219427058E-02 2.72914786903798E-02 1.95836766330255E-02
|
|
-1.30465689972280E-02 -2.45496190420865E-04 -2.00598955465201E-02
|
|
4.90942385411573E-03 3.43606814097425E-02 4.09789525988846E-02
|
|
2.99460566308648E-02 4.35369440841161E-02 -4.89486257271003E-02
|
|
1.23147585695095E-03 2.61670561838700E-02 -8.47457115937805E-03
|
|
2.01117225518739E-02 -5.45433242262643E-02 -2.49277118807784E-02
|
|
-2.15073606155967E-03 2.43951530800891E-02 2.00172993784386E-02
|
|
-3.82019697330617E-02 4.03090299326357E-03 2.76843488007504E-03
|
|
3.14941950086060E-02 3.13814017221738E-02 8.84530768096838E-02
|
|
-3.52946249590098E-03 3.03785538552850E-02 -5.04683007397461E-02
|
|
6.81818664165685E-03 4.92342282670205E-02 -9.88445418963430E-03
|
|
-3.47461213935822E-02 -7.10539854859419E-02 -4.08033118080182E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
3.27412172285462E-01 -8.58255104141547E-01 -9.98198205426535E-02
|
|
3.49826762025470E-01 7.62248999693893E-01 -4.69253508698957E-01
|
|
5.28996545016039E-02 7.51033796830320E-01 -8.07238472893701E-01
|
|
8.81438987664622E-01 -9.07671759621213E-01 3.75737222760894E-01
|
|
-6.48954977314909E-01 -1.01088770815956E+00 2.52586457895704E-01
|
|
-6.45828982886137E-01 1.08942534375977E+00 -3.09313347353497E-01
|
|
3.16194683850616E-01 -1.34186152419473E-01 7.13558939350689E-02
|
|
1.44983733930830E-01 4.05419852608353E-01 -7.95701745194662E-01
|
|
-1.29811634828691E-01 -8.19353075327199E-01 2.59959957439327E-01
|
|
7.52878868815428E-02 2.53710656346950E-01 4.64338332158107E-01
|
|
2.88897908835426E-01 -9.01778357214930E-01 1.37640271172417E-01
|
|
-9.02112188788130E-02 -3.00962902881154E-02 -8.80107042811774E-02
|
|
4.82741892105432E-01 -1.09882919245807E-01 2.50001551115572E-02
|
|
3.66719403596610E-02 1.09707201894642E+00 -1.15444088597295E-02
|
|
-6.01643280567394E-02 2.47626223083460E-01 5.39269368727416E-01
|
|
-1.10814045657121E-01 -2.05841455028564E-01 -7.72709642989335E-02
|
|
-7.66696478331264E-01 4.08254256817714E-01 -2.89491022162653E-01
|
|
-4.03768594998996E-01 6.87642189723871E-01 2.60580570222729E-01
|
|
9.05693939529674E-02 4.60174855324785E-01 2.10267980537832E-01
|
|
-5.29335544665380E-01 6.71943972361115E-01 -5.60073835962691E-02
|
|
3.74992535086061E-01 -3.49603842023765E-01 -2.50866897669057E-01
|
|
1.67126548854491E-01 3.14480619929128E-03 2.56967261950922E-01
|
|
-6.28897195712225E-02 -4.40160328858801E-01 -5.24940382791711E-01
|
|
-3.83608985441378E-01 -5.57708253717527E-01 6.27031895564156E-01
|
|
-1.57752057275417E-02 -3.35199989715375E-01 1.08559256551633E-01
|
|
-2.57631165889504E-01 6.98699983338445E-01 3.19323989192771E-01
|
|
2.75509289485794E-02 -3.12501910955942E-01 -2.56421605037798E-01
|
|
4.89367232280520E-01 -5.16358673437064E-02 -3.54636508137613E-02
|
|
-4.03440638060242E-01 -4.01995756061047E-01 -1.13308391393205E+00
|
|
4.52124145724915E-02 -3.89149274886200E-01 6.46498932476148E-01
|
|
-8.73409708796243E-02 -6.30690464100532E-01 1.26619858169215E-01
|
|
4.45097815051788E-01 9.10201554074915E-01 5.22690424260713E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.04591E-03 4.30246E-04 (free atoms)
|
|
1.70948792947224E-05 -2.50247921473407E-04 -6.72692103569500E-04
|
|
-1.71391220038858E-04 -1.39491459435253E-04 -6.53886041349669E-04
|
|
-6.45621769662408E-05 1.89830121450782E-04 -1.10691623021494E-04
|
|
1.06244270892053E-04 -4.12987921451564E-04 2.70622030176028E-04
|
|
9.00225252785200E-06 9.46454938112137E-04 -2.34941961459837E-04
|
|
-6.59639945243543E-05 7.63688402005678E-04 6.95891131928732E-05
|
|
1.35749731287629E-04 -2.19985548424166E-04 -2.45555375031326E-04
|
|
3.03784725832857E-04 8.28616363232365E-04 -3.61873537340533E-04
|
|
1.86959774118513E-04 2.47075245757693E-04 1.47774430808581E-04
|
|
4.47421088437820E-04 3.93548722793234E-04 1.04295281022910E-03
|
|
6.04818653551967E-04 3.20783970603383E-04 -1.81390314235123E-04
|
|
7.77438175355388E-05 -1.72024572652075E-07 -7.02763299226739E-04
|
|
2.38477801068635E-04 -4.69624846812756E-04 -3.99921451155853E-04
|
|
-6.76236491663156E-05 2.64664951111858E-04 -6.80437106673379E-04
|
|
7.67046328654211E-04 2.60660279035164E-04 -1.55845374494167E-04
|
|
-3.76562335151608E-04 9.74554568805666E-06 6.35606754907214E-04
|
|
-6.69497332004338E-05 -5.24601110114228E-04 -2.98840355926492E-04
|
|
2.50991596227562E-04 1.19131760781433E-05 5.86447720211109E-04
|
|
2.56113562264288E-06 2.66011779427885E-04 -2.80678474793763E-04
|
|
-7.20667126336705E-05 2.64477939381098E-04 -9.08662407141913E-06
|
|
2.17646206556103E-04 -3.10013997227875E-04 4.21250189110340E-04
|
|
-4.86390854150729E-04 -6.35679305205735E-04 8.81449822646143E-06
|
|
8.77932246222056E-04 -1.29551333987175E-04 6.04645888520705E-04
|
|
5.14794181280212E-04 -4.45142641865250E-05 1.18466194220794E-04
|
|
-8.86135606470181E-04 -3.46750049307810E-04 9.61865404347568E-05
|
|
-1.04590972360611E-03 -1.63821391471524E-04 6.27470192296701E-04
|
|
-7.38266164242618E-04 2.01190060324770E-04 4.23736721603917E-05
|
|
-4.64768124659992E-05 -7.11116002857776E-04 3.49727220501485E-04
|
|
-5.76450597371034E-04 -2.77689670848681E-04 -5.25354743226793E-04
|
|
-1.18292299654602E-04 4.83009367484654E-04 -2.28436283723413E-05
|
|
-5.26109231122373E-04 -6.35519783624933E-04 2.86201625764668E-04
|
|
5.50882421654752E-04 -1.79904231484838E-04 2.28673133187219E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20875957082649E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.53389E-03
|
|
Relative = 4.90210E-05
|
|
|
|
--- Iteration: (35/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 35, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.076020639455 -7.208E+01 8.825E-07 1.232E+00
|
|
ETOT 2 -72.075584408483 4.362E-04 1.157E-10 1.422E+00
|
|
ETOT 3 -72.078968696614 -3.384E-03 1.102E-08 5.689E-04
|
|
|
|
At SCF step 3 vres2 = 5.69E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.70252845E-03 sigma(3 2)= 7.74724851E-06
|
|
sigma(2 2)= -3.74672512E-03 sigma(3 1)= 3.38231004E-05
|
|
sigma(3 3)= -3.70384539E-03 sigma(2 1)= 3.34997686E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 35, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.384E-03, res2: 5.689E-04, residm: 1.102E-08, diffor: null, }
|
|
etotal : -7.20789687E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04053368E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.70252845E-03, 3.34997686E-05, 3.38231004E-05, ]
|
|
- [ 3.34997686E-05, -3.74672512E-03, 7.74724851E-06, ]
|
|
- [ 3.38231004E-05, 7.74724851E-06, -3.70384539E-03, ]
|
|
pressure_GPa: 1.0938E+02
|
|
xred :
|
|
- [ 9.1539E-03, -1.3904E-02, -7.8947E-03, Al]
|
|
- [ 3.9991E-03, 2.5851E-01, 2.3364E-01, Al]
|
|
- [ 2.4732E-01, 2.1667E-02, 2.3445E-01, Al]
|
|
- [ 2.6920E-01, 2.2901E-01, -2.0661E-03, Al]
|
|
- [ -1.0394E-02, -2.1143E-03, 5.0593E-01, Al]
|
|
- [ -1.7220E-02, 2.8098E-01, 7.3608E-01, Al]
|
|
- [ 2.6472E-01, -4.8175E-03, 7.3791E-01, Al]
|
|
- [ 2.5373E-01, 2.5997E-01, 4.8168E-01, Al]
|
|
- [ -1.4321E-03, 4.7803E-01, 3.0881E-03, Al]
|
|
- [ 8.7539E-03, 7.6062E-01, 2.7475E-01, Al]
|
|
- [ 2.5538E-01, 4.8238E-01, 2.3860E-01, Al]
|
|
- [ 2.4392E-01, 7.4420E-01, 3.7587E-03, Al]
|
|
- [ 1.7944E-02, 4.9964E-01, 4.9650E-01, Al]
|
|
- [ 7.9926E-03, 7.7533E-01, 7.4621E-01, Al]
|
|
- [ 2.5220E-01, 5.0794E-01, 7.7050E-01, Al]
|
|
- [ 2.5206E-01, 7.4331E-01, 5.0325E-01, Al]
|
|
- [ 4.8966E-01, -2.4369E-04, -1.1776E-02, Al]
|
|
- [ 4.9955E-01, 2.5355E-01, 2.5892E-01, Al]
|
|
- [ 7.5661E-01, 2.5294E-02, 2.4552E-01, Al]
|
|
- [ 7.2915E-01, 2.6304E-01, -5.0022E-03, Al]
|
|
- [ 5.0568E-01, -1.2560E-02, 4.9845E-01, Al]
|
|
- [ 4.8966E-01, 2.4919E-01, 7.4906E-01, Al]
|
|
- [ 7.4709E-01, -1.2183E-02, 7.5774E-01, Al]
|
|
- [ 7.3588E-01, 2.3269E-01, 5.1836E-01, Al]
|
|
- [ 4.9158E-01, 4.9396E-01, 1.6092E-02, Al]
|
|
- [ 4.8750E-01, 7.7573E-01, 2.5348E-01, Al]
|
|
- [ 7.5183E-01, 4.9351E-01, 2.5198E-01, Al]
|
|
- [ 7.7282E-01, 7.3672E-01, 9.3642E-03, Al]
|
|
- [ 4.8919E-01, 4.9935E-01, 4.5814E-01, Al]
|
|
- [ 5.0222E-01, 7.3477E-01, 7.7801E-01, Al]
|
|
- [ 7.3392E-01, 4.8623E-01, 7.4777E-01, Al]
|
|
- [ 7.6030E-01, 7.6017E-01, 5.1751E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.08592083E-02, 6.08317093E-02, 2.12102818E-02, ]
|
|
- [ -1.62067566E-02, -4.17950539E-02, 4.03969857E-02, ]
|
|
- [ -3.36085666E-03, -5.71755308E-02, 6.17187278E-02, ]
|
|
- [ -6.21092757E-02, 6.87096204E-02, -3.12669941E-02, ]
|
|
- [ 4.54096451E-02, 6.10739663E-02, -1.08180886E-02, ]
|
|
- [ 5.65528086E-02, -8.70704842E-02, 2.65174552E-02, ]
|
|
- [ -3.17941002E-02, 1.61456834E-02, 1.60216389E-04, ]
|
|
- [ -2.06419156E-02, -4.76034683E-02, 6.25725099E-02, ]
|
|
- [ 1.19094118E-02, 5.96599316E-02, -1.90008422E-02, ]
|
|
- [ -1.04678299E-02, -2.27999552E-02, -5.87443998E-02, ]
|
|
- [ -5.05733161E-02, 5.79080153E-02, -7.92657902E-03, ]
|
|
- [ -2.09077273E-03, 8.05738215E-03, 1.82954793E-02, ]
|
|
- [ -4.04908430E-02, 1.35649904E-02, -1.19835467E-03, ]
|
|
- [ 1.00451878E-03, -8.78414578E-02, 9.30184842E-03, ]
|
|
- [ -1.12002605E-02, -2.83332871E-02, -4.42623746E-02, ]
|
|
- [ 1.71073481E-02, 1.25205246E-02, 3.27301691E-04, ]
|
|
- [ 5.46871705E-02, -1.77946221E-02, 3.32240180E-02, ]
|
|
- [ 2.40303166E-02, -5.94441195E-02, -3.60291998E-02, ]
|
|
- [ -1.10396075E-02, -4.63157131E-02, -1.18263407E-02, ]
|
|
- [ 3.33744489E-02, -5.10120717E-02, 6.05613905E-03, ]
|
|
- [ -1.80720856E-02, 2.92311514E-02, 1.47449994E-02, ]
|
|
- [ 4.48070848E-03, 6.29627912E-03, -2.16341824E-02, ]
|
|
- [ -9.30254234E-03, 3.51549641E-02, 2.23747114E-02, ]
|
|
- [ 1.31610805E-02, 3.94877760E-02, -4.31587798E-02, ]
|
|
- [ 2.47224539E-02, 2.79213871E-02, -1.94779605E-02, ]
|
|
- [ 2.99115408E-02, -4.74818071E-02, -3.23921664E-02, ]
|
|
- [ 1.36348122E-02, 1.89585989E-02, 1.77099729E-02, ]
|
|
- [ -3.47693568E-02, 1.68086983E-02, -1.75411775E-03, ]
|
|
- [ 4.28136117E-02, 4.21432164E-02, 1.07868100E-01, ]
|
|
- [ 9.48664298E-03, 1.64546870E-02, -5.01561349E-02, ]
|
|
- [ 1.67441996E-03, 5.93087993E-02, -1.48680676E-02, ]
|
|
- [ -4.09822117E-02, -5.55698105E-02, -3.79641642E-02, ]
|
|
force_length_stats: {min: 2.01001816E-02, max: 1.23468956E-01, mean: 6.08498920E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29298786
|
|
2 2.00000 1.31869681
|
|
3 2.00000 1.38802699
|
|
4 2.00000 1.41273099
|
|
5 2.00000 1.28409517
|
|
6 2.00000 1.30961639
|
|
7 2.00000 1.32579364
|
|
8 2.00000 1.33492332
|
|
9 2.00000 1.21495239
|
|
10 2.00000 1.25147388
|
|
11 2.00000 1.40053575
|
|
12 2.00000 1.33351586
|
|
13 2.00000 1.23885596
|
|
14 2.00000 1.31787252
|
|
15 2.00000 1.27012931
|
|
16 2.00000 1.33123045
|
|
17 2.00000 1.39540216
|
|
18 2.00000 1.41650241
|
|
19 2.00000 1.18815734
|
|
20 2.00000 1.31365730
|
|
21 2.00000 1.30002890
|
|
22 2.00000 1.26985239
|
|
23 2.00000 1.30341232
|
|
24 2.00000 1.33762359
|
|
25 2.00000 1.33739481
|
|
26 2.00000 1.27062262
|
|
27 2.00000 1.28019894
|
|
28 2.00000 1.20790647
|
|
29 2.00000 1.35220240
|
|
30 2.00000 1.32222943
|
|
31 2.00000 1.31713856
|
|
32 2.00000 1.27372511
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.17261554461317E-01 -1.78106474347045E-01 -1.01131135189656E-01
|
|
5.12280584322456E-02 3.31151643195789E+00 2.99286848048202E+00
|
|
3.16823234617308E+00 2.77553042607184E-01 3.00333878902980E+00
|
|
3.44841518482086E+00 2.93367986571884E+00 -2.64667567291722E-02
|
|
-1.33147169416922E-01 -2.70837717521761E-02 6.48099743399577E+00
|
|
-2.20587079779593E-01 3.59934262911283E+00 9.42916149193680E+00
|
|
3.39105395456475E+00 -6.17123155484841E-02 9.45266694701998E+00
|
|
3.25028112441853E+00 3.33024405914935E+00 6.17035496559485E+00
|
|
-1.83445840472941E-02 6.12357554516060E+00 3.95583020427173E-02
|
|
1.12136947466637E-01 9.74357129046752E+00 3.51956679518881E+00
|
|
3.27138414015022E+00 6.17934873983452E+00 3.05652295355135E+00
|
|
3.12467669169655E+00 9.53325165245170E+00 4.81484719909664E-02
|
|
2.29857323516519E-01 6.40039747802832E+00 6.36020058172804E+00
|
|
1.02385716493007E-01 9.93196312489759E+00 9.55892487285743E+00
|
|
3.23073683571392E+00 6.50674059646510E+00 9.87004573311017E+00
|
|
3.22888683339014E+00 9.52181677361766E+00 6.44658085818066E+00
|
|
6.27259603853332E+00 -3.12166966679938E-03 -1.50845684133064E-01
|
|
6.39920392894676E+00 3.24801828855280E+00 3.31670447498900E+00
|
|
9.69212496152234E+00 3.24018342127869E-01 3.14505351434640E+00
|
|
9.34044065861252E+00 3.36956781346525E+00 -6.40781806895998E-02
|
|
6.47778552494432E+00 -1.60894594497074E-01 6.38508771931816E+00
|
|
6.27248563509493E+00 3.19210579434529E+00 9.59548642198208E+00
|
|
9.57023068969066E+00 -1.56067272972402E-01 9.70668601582692E+00
|
|
9.42663382774206E+00 2.98072896805595E+00 6.64017996386934E+00
|
|
6.29719720171737E+00 6.32766966460588E+00 2.06141960893593E-01
|
|
6.24490977110832E+00 9.93714369789335E+00 3.24707893687426E+00
|
|
9.63096715987532E+00 6.32182201321920E+00 3.22792700581606E+00
|
|
9.89988318796369E+00 9.43744704164200E+00 1.19956039888588E-01
|
|
6.26657113035425E+00 6.39662171232011E+00 5.86874036061447E+00
|
|
6.43349066817687E+00 9.41234322100985E+00 9.96634722141157E+00
|
|
9.40153964277335E+00 6.22865664430019E+00 9.57887225122824E+00
|
|
9.73948209489038E+00 9.73784166777756E+00 6.62932319297387E+00
|
|
Reduced coordinates (xred)
|
|
9.15390745209342E-03 -1.39037060380207E-02 -7.89470220059763E-03
|
|
3.99906779330567E-03 2.58510260106002E-01 2.33635322442000E-01
|
|
2.47324929443644E-01 2.16669041847919E-02 2.34452676739251E-01
|
|
2.69197126059396E-01 2.29014821679847E-01 -2.06610122788230E-03
|
|
-1.03940022964030E-02 -2.11426789634474E-03 5.05932664636672E-01
|
|
-1.72199125511002E-02 2.80979127955724E-01 7.36078180479063E-01
|
|
2.64719278264227E-01 -4.81751097177861E-03 7.37913110618266E-01
|
|
2.53729986293406E-01 2.59972213828989E-01 4.81682667103423E-01
|
|
-1.43205183819626E-03 4.78030877842357E-01 3.08807978475545E-03
|
|
8.75386006765319E-03 7.60622270918620E-01 2.74751506259861E-01
|
|
2.55377372377066E-01 4.82384757208003E-01 2.38604446022744E-01
|
|
2.43924800288567E-01 7.44203876069610E-01 3.75866291888887E-03
|
|
1.79435849739671E-02 4.99640708667316E-01 4.96502777652462E-01
|
|
7.99263985113245E-03 7.75328893434629E-01 7.46208030668027E-01
|
|
2.52204280695856E-01 5.07942279193216E-01 7.70495373388772E-01
|
|
2.52059862091346E-01 7.43311223545485E-01 5.03245968632370E-01
|
|
4.89664015498308E-01 -2.43690059859436E-04 -1.17756193702626E-02
|
|
4.99547535436905E-01 2.53553340246121E-01 2.58915259561983E-01
|
|
7.56606164053266E-01 2.52941719069375E-02 2.45515496826417E-01
|
|
7.29152276238292E-01 2.63041983877069E-01 -5.00219989770490E-03
|
|
5.05681930128362E-01 -1.25600776344320E-02 4.98445567472143E-01
|
|
4.89655396962914E-01 2.49188586599945E-01 7.49062171895556E-01
|
|
7.47090608094509E-01 -1.21832375466356E-02 7.57742858378370E-01
|
|
7.35880860869794E-01 2.32687663392345E-01 5.18359091636951E-01
|
|
4.91584481008382E-01 4.93963283731919E-01 1.60922686099604E-02
|
|
4.87502714372234E-01 7.75733309749676E-01 2.53480010684954E-01
|
|
7.51831940661618E-01 4.93506792601030E-01 2.51984934099614E-01
|
|
7.72824604837135E-01 7.36724983734738E-01 9.36424979614271E-03
|
|
4.89193686990964E-01 4.99345957245911E-01 4.58137420812995E-01
|
|
5.02224095876414E-01 7.34765278767357E-01 7.78013053974361E-01
|
|
7.33921908100964E-01 4.86233930078079E-01 7.47765203062314E-01
|
|
7.60303051904011E-01 7.60174993581386E-01 5.17511568538163E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07868E-01 3.78246E-02 (free atoms)
|
|
-2.08592082798217E-02 6.08317093425861E-02 2.12102818467008E-02
|
|
-1.62067565598807E-02 -4.17950538732247E-02 4.03969857184961E-02
|
|
-3.36085665875146E-03 -5.71755308134404E-02 6.17187277589268E-02
|
|
-6.21092757018087E-02 6.87096204491579E-02 -3.12669940940379E-02
|
|
4.54096451103848E-02 6.10739663283274E-02 -1.08180885970400E-02
|
|
5.65528086361014E-02 -8.70704842077530E-02 2.65174551877352E-02
|
|
-3.17941001531849E-02 1.61456834436846E-02 1.60216389074796E-04
|
|
-2.06419155842855E-02 -4.76034682935115E-02 6.25725099005092E-02
|
|
1.19094117903646E-02 5.96599315854591E-02 -1.90008422015574E-02
|
|
-1.04678299176773E-02 -2.27999551527483E-02 -5.87443997530692E-02
|
|
-5.05733160564438E-02 5.79080152712488E-02 -7.92657901656405E-03
|
|
-2.09077272703137E-03 8.05738214586137E-03 1.82954793104745E-02
|
|
-4.04908429767785E-02 1.35649903953781E-02 -1.19835466540144E-03
|
|
1.00451877806987E-03 -8.78414577705748E-02 9.30184842153604E-03
|
|
-1.12002604713649E-02 -2.83332870517538E-02 -4.42623746012669E-02
|
|
1.71073480632555E-02 1.25205246077817E-02 3.27301691355630E-04
|
|
5.46871704642907E-02 -1.77946221184389E-02 3.32240180080901E-02
|
|
2.40303165899939E-02 -5.94441195375342E-02 -3.60291998329459E-02
|
|
-1.10396074508230E-02 -4.63157130631369E-02 -1.18263406734928E-02
|
|
3.33744488536001E-02 -5.10120716502067E-02 6.05613904984194E-03
|
|
-1.80720856350477E-02 2.92311514182363E-02 1.47449994197173E-02
|
|
4.48070848457080E-03 6.29627911834139E-03 -2.16341823912831E-02
|
|
-9.30254233834159E-03 3.51549641126651E-02 2.23747114141465E-02
|
|
1.31610805475402E-02 3.94877759921759E-02 -4.31587797507879E-02
|
|
2.47224539330747E-02 2.79213871095651E-02 -1.94779604945383E-02
|
|
2.99115408215315E-02 -4.74818071027696E-02 -3.23921664178505E-02
|
|
1.36348122372437E-02 1.89585988676188E-02 1.77099729051448E-02
|
|
-3.47693567660934E-02 1.68086982659261E-02 -1.75411774904561E-03
|
|
4.28136117126041E-02 4.21432164069499E-02 1.07868099884955E-01
|
|
9.48664297544588E-03 1.64546869511757E-02 -5.01561348681029E-02
|
|
1.67441995658450E-03 5.93087993118454E-02 -1.48680676479812E-02
|
|
-4.09822116773217E-02 -5.55698104888917E-02 -3.79641641517398E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
2.67206458064516E-01 -7.79254196678528E-01 -2.71703710456237E-01
|
|
2.07608551532072E-01 5.35394640116009E-01 -5.17485387053935E-01
|
|
4.30525737986062E-02 7.32418549720171E-01 -7.90616902591852E-01
|
|
7.95619821740170E-01 -8.80170237953712E-01 4.00530194344625E-01
|
|
-5.81697553864029E-01 -7.82357508665875E-01 1.38579714928082E-01
|
|
-7.24441478628459E-01 1.11537290270132E+00 -3.39688600954888E-01
|
|
4.07282422962299E-01 -2.06826204913599E-01 -2.05237194404813E-03
|
|
2.64422938634698E-01 6.09800428839883E-01 -8.01553851825522E-01
|
|
-1.52559565034571E-01 -7.64243723609731E-01 2.43400788601951E-01
|
|
1.34092901245446E-01 2.92067425506705E-01 7.52515760836816E-01
|
|
6.47844178683045E-01 -7.41801675624697E-01 1.01539477202186E-01
|
|
2.67827986332718E-02 -1.03215065288484E-01 -2.34365089967178E-01
|
|
5.18687698532533E-01 -1.73767526964793E-01 1.53509232637925E-02
|
|
-1.28678855470751E-02 1.12524907404106E+00 -1.19156678279877E-01
|
|
1.43475336638184E-01 3.62949407132966E-01 5.67001018642229E-01
|
|
-2.19145128690303E-01 -1.60387920225684E-01 -4.19273466626562E-03
|
|
-7.00542653647564E-01 2.27949109337202E-01 -4.25599670683634E-01
|
|
-3.07828355517822E-01 7.61479171275813E-01 4.61534049860037E-01
|
|
1.41417371445043E-01 5.93304284338784E-01 1.51495424027443E-01
|
|
-4.27526689814617E-01 6.53464637839148E-01 -7.75791412284753E-02
|
|
2.31503416984961E-01 -3.74451049667607E-01 -1.88883442566579E-01
|
|
-5.73978756873519E-02 -8.06553355059532E-02 2.77133876432337E-01
|
|
1.19165567354156E-01 -4.50335090283240E-01 -2.86620053215217E-01
|
|
-1.68593441813991E-01 -5.05838410459773E-01 5.52863968607592E-01
|
|
-3.16694634882687E-01 -3.57672968873529E-01 2.49512673935036E-01
|
|
-3.83166837923819E-01 6.08241948986479E-01 4.14943651812666E-01
|
|
-1.74661944759092E-01 -2.42859651494197E-01 -2.26864752914905E-01
|
|
4.45395460173657E-01 -2.15319424786513E-01 2.24702483652743E-02
|
|
-5.48442366038459E-01 -5.39854602173028E-01 -1.38179035952628E+00
|
|
-1.21523896515462E-01 -2.10784539844561E-01 6.42500087660398E-01
|
|
-2.14493196438474E-02 -7.59745719184739E-01 1.90459946570639E-01
|
|
5.24982131586491E-01 7.11849272362703E-01 4.86320942783787E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.12040E-03 4.30246E-04 (free atoms)
|
|
-3.59491265973688E-05 -1.11908375940434E-04 -6.73912446217373E-04
|
|
-2.38582063380479E-04 -2.75873687846813E-04 -5.88635622639479E-04
|
|
-7.27990825922381E-05 7.38236787225098E-05 1.35926652860476E-05
|
|
-3.54319555740368E-05 -2.75637374515598E-04 2.17722299085452E-04
|
|
1.15308787045742E-04 1.12039851756717E-03 -2.83562990098024E-04
|
|
2.67346411619671E-05 6.01044944647048E-04 1.16495799579131E-04
|
|
9.26810547462719E-05 -2.06198000414623E-04 -2.60218110247770E-04
|
|
2.91419441231549E-04 7.85756561348725E-04 -2.41620478487928E-04
|
|
2.05172197823864E-04 3.77892836069919E-04 1.08728730592532E-04
|
|
4.41275440500616E-04 3.58951648211647E-04 9.99871925401272E-04
|
|
5.89758599682318E-04 4.73724497615953E-04 -2.01916391769532E-04
|
|
1.02450691401250E-04 2.00487411177614E-07 -7.04829854537161E-04
|
|
1.66743436495555E-04 -4.59480122060294E-04 -4.06973569649988E-04
|
|
-7.71493551946981E-05 9.90662027594459E-05 -6.88955081792107E-04
|
|
7.96984309549486E-04 2.31667392017281E-04 -2.41084615622508E-04
|
|
-3.68116260840653E-04 4.45109894197309E-05 6.54058267858872E-04
|
|
5.35037670435548E-05 -6.01455444274249E-04 -2.64963500772632E-04
|
|
3.19836831040392E-04 -8.53022597841187E-05 5.65413361689080E-04
|
|
-6.68463277982097E-06 2.04440931535220E-04 -3.18271758563691E-04
|
|
1.86746129712356E-05 1.61624777126472E-04 -2.19924197342062E-06
|
|
1.49976216877740E-04 -2.60158193303616E-04 4.64625769444213E-04
|
|
-5.30928885488035E-04 -6.43215047839733E-04 -2.77186191571116E-05
|
|
9.04525427781644E-04 -6.29094736573781E-05 7.04307125921666E-04
|
|
5.94077614686743E-04 4.80418443565763E-05 1.47225574500264E-05
|
|
-9.05347237208374E-04 -3.00568370522965E-04 8.96864664720522E-05
|
|
-1.02024898651100E-03 -2.80120302084251E-04 5.88783714313465E-04
|
|
-7.63461505561551E-04 2.55459531123058E-04 8.46438092264616E-05
|
|
-1.29106327842279E-04 -7.16784414412559E-04 3.59484724697135E-04
|
|
-5.27053768603882E-04 -2.28016951662180E-04 -3.69689498477775E-04
|
|
-1.39486569938204E-04 5.59350713784351E-04 -1.26532918513882E-04
|
|
-5.08324164873976E-04 -5.53135478055215E-04 2.73933310239902E-04
|
|
4.89546852946672E-04 -3.35192057342253E-04 1.45014171263073E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20789686966138E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 8.62701E-03
|
|
Relative = 1.19681E-04
|
|
|
|
--- Iteration: (36/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 36, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.061330947870 -7.206E+01 8.875E-07 1.107E+00
|
|
ETOT 2 -72.061021257463 3.097E-04 1.413E-08 1.245E+00
|
|
ETOT 3 -72.063983608886 -2.962E-03 1.048E-06 5.864E-04
|
|
|
|
At SCF step 3 vres2 = 5.86E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.71921524E-03 sigma(3 2)= 2.71290374E-06
|
|
sigma(2 2)= -3.75614278E-03 sigma(3 1)= 4.21132726E-05
|
|
sigma(3 3)= -3.70996543E-03 sigma(2 1)= 3.83806737E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 36, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.962E-03, res2: 5.864E-04, residm: 1.048E-06, diffor: null, }
|
|
etotal : -7.20639836E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04142865E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.71921524E-03, 3.83806737E-05, 4.21132726E-05, ]
|
|
- [ 3.83806737E-05, -3.75614278E-03, 2.71290374E-06, ]
|
|
- [ 4.21132726E-05, 2.71290374E-06, -3.70996543E-03, ]
|
|
pressure_GPa: 1.0969E+02
|
|
xred :
|
|
- [ 8.3320E-03, -1.3281E-02, -1.2822E-02, Al]
|
|
- [ 1.6354E-03, 2.5519E-01, 2.2992E-01, Al]
|
|
- [ 2.4666E-01, 2.0868E-02, 2.3605E-01, Al]
|
|
- [ 2.6737E-01, 2.2850E-01, -1.0788E-03, Al]
|
|
- [ -8.3519E-03, 8.3498E-03, 5.0336E-01, Al]
|
|
- [ -1.5702E-02, 2.8366E-01, 7.3762E-01, Al]
|
|
- [ 2.6475E-01, -6.1061E-03, 7.3581E-01, Al]
|
|
- [ 2.5561E-01, 2.6517E-01, 4.8127E-01, Al]
|
|
- [ 4.6104E-04, 4.8248E-01, 3.4818E-03, Al]
|
|
- [ 1.2028E-02, 7.6294E-01, 2.8143E-01, Al]
|
|
- [ 2.5905E-01, 4.8762E-01, 2.3680E-01, Al]
|
|
- [ 2.4476E-01, 7.4435E-01, -1.4664E-03, Al]
|
|
- [ 1.8314E-02, 4.9629E-01, 4.9325E-01, Al]
|
|
- [ 7.3758E-03, 7.7402E-01, 7.4092E-01, Al]
|
|
- [ 2.5836E-01, 5.0917E-01, 7.6755E-01, Al]
|
|
- [ 2.4949E-01, 7.4399E-01, 5.0847E-01, Al]
|
|
- [ 4.9144E-01, -5.5379E-03, -1.3159E-02, Al]
|
|
- [ 5.0271E-01, 2.5150E-01, 2.6265E-01, Al]
|
|
- [ 7.5632E-01, 2.5884E-02, 2.4268E-01, Al]
|
|
- [ 7.3016E-01, 2.6309E-01, -4.8880E-03, Al]
|
|
- [ 5.0634E-01, -1.3932E-02, 5.0251E-01, Al]
|
|
- [ 4.8542E-01, 2.4420E-01, 7.4834E-01, Al]
|
|
- [ 7.5413E-01, -1.1844E-02, 7.6400E-01, Al]
|
|
- [ 7.4103E-01, 2.3405E-01, 5.1739E-01, Al]
|
|
- [ 4.8483E-01, 4.9224E-01, 1.6423E-02, Al]
|
|
- [ 4.8008E-01, 7.7232E-01, 2.5742E-01, Al]
|
|
- [ 7.4600E-01, 4.9602E-01, 2.5310E-01, Al]
|
|
- [ 7.7094E-01, 7.3136E-01, 1.2200E-02, Al]
|
|
- [ 4.8596E-01, 4.9847E-01, 4.5764E-01, Al]
|
|
- [ 5.0124E-01, 7.3969E-01, 7.7581E-01, Al]
|
|
- [ 7.2998E-01, 4.8320E-01, 7.4961E-01, Al]
|
|
- [ 7.6324E-01, 7.5607E-01, 5.1773E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.11846886E-02, 5.14305448E-02, 3.43295086E-02, ]
|
|
- [ -5.56420409E-03, -2.21131688E-02, 4.08925594E-02, ]
|
|
- [ -9.85642339E-04, -5.15747919E-02, 5.53165658E-02, ]
|
|
- [ -5.20059850E-02, 5.99374621E-02, -2.95844513E-02, ]
|
|
- [ 3.99538340E-02, 3.53978541E-02, -1.60555845E-03, ]
|
|
- [ 5.79843893E-02, -8.37960591E-02, 2.81022284E-02, ]
|
|
- [ -3.90448066E-02, 2.09952904E-02, 8.78559931E-03, ]
|
|
- [ -2.82622699E-02, -6.11115283E-02, 5.84193836E-02, ]
|
|
- [ 1.21009450E-02, 5.05545876E-02, -1.53711029E-02, ]
|
|
- [ -1.58157944E-02, -2.40966585E-02, -7.60400646E-02, ]
|
|
- [ -7.52177693E-02, 4.17086865E-02, 1.03828527E-03, ]
|
|
- [ -9.70837614E-03, 1.47030740E-02, 2.74377555E-02, ]
|
|
- [ -4.21496695E-02, 1.83026196E-02, -4.31396861E-04, ]
|
|
- [ 3.70725873E-03, -8.39918955E-02, 1.93383310E-02, ]
|
|
- [ -2.49465610E-02, -3.60089575E-02, -4.56981961E-02, ]
|
|
- [ 2.63146200E-02, 8.44652403E-03, -8.53120105E-03, ]
|
|
- [ 4.44477371E-02, -7.46524163E-04, 4.33594692E-02, ]
|
|
- [ 1.26696295E-02, -5.74317272E-02, -4.73454739E-02, ]
|
|
- [ -1.34646931E-02, -5.67319067E-02, -5.49984819E-03, ]
|
|
- [ 2.47801710E-02, -4.54926235E-02, 7.03140292E-03, ]
|
|
- [ -6.31479353E-03, 2.85242984E-02, 6.15054396E-03, ]
|
|
- [ 2.22180062E-02, 1.44167825E-02, -2.00236261E-02, ]
|
|
- [ -2.54189347E-02, 3.35842768E-02, -6.45675754E-04, ]
|
|
- [ -3.95229207E-03, 3.59273281E-02, -3.63621491E-02, ]
|
|
- [ 5.15079053E-02, 2.65473836E-02, -3.02297529E-02, ]
|
|
- [ 3.95926067E-02, -3.65280830E-02, -3.78341570E-02, ]
|
|
- [ 2.65777519E-02, 1.21614720E-02, 1.47583910E-02, ]
|
|
- [ -3.25336890E-02, 3.08018886E-02, -7.76402366E-03, ]
|
|
- [ 5.21521110E-02, 4.81838243E-02, 1.20931759E-01, ]
|
|
- [ 2.11109884E-02, 1.53302952E-03, -4.99291145E-02, ]
|
|
- [ -1.08695213E-03, 6.36029497E-02, -1.81876637E-02, ]
|
|
- [ -4.74608328E-02, -3.71359526E-02, -3.48083268E-02, ]
|
|
force_length_stats: {min: 2.89237685E-02, max: 1.40235566E-01, mean: 6.20795306E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29974341
|
|
2 2.00000 1.26212498
|
|
3 2.00000 1.36538601
|
|
4 2.00000 1.42393973
|
|
5 2.00000 1.29746109
|
|
6 2.00000 1.29772862
|
|
7 2.00000 1.31545280
|
|
8 2.00000 1.30387115
|
|
9 2.00000 1.26046352
|
|
10 2.00000 1.25759031
|
|
11 2.00000 1.42959219
|
|
12 2.00000 1.35648435
|
|
13 2.00000 1.24216389
|
|
14 2.00000 1.30935090
|
|
15 2.00000 1.27168954
|
|
16 2.00000 1.31098978
|
|
17 2.00000 1.34570089
|
|
18 2.00000 1.37388473
|
|
19 2.00000 1.19741983
|
|
20 2.00000 1.29048699
|
|
21 2.00000 1.26741409
|
|
22 2.00000 1.31064539
|
|
23 2.00000 1.31945327
|
|
24 2.00000 1.31258097
|
|
25 2.00000 1.36079766
|
|
26 2.00000 1.27365181
|
|
27 2.00000 1.33450608
|
|
28 2.00000 1.24499855
|
|
29 2.00000 1.35235152
|
|
30 2.00000 1.31330252
|
|
31 2.00000 1.32215021
|
|
32 2.00000 1.23109688
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.06733208532614E-01 -1.70127395480327E-01 -1.64243702708856E-01
|
|
2.09496409640775E-02 3.26892551405063E+00 2.94527561953563E+00
|
|
3.15974936259243E+00 2.67324945573668E-01 3.02379797679723E+00
|
|
3.42506864384519E+00 2.92708390525793E+00 -1.38196527504082E-02
|
|
-1.06988205182532E-01 1.06960670604190E-01 6.44804510296943E+00
|
|
-2.01148179082221E-01 3.63368317026339E+00 9.44885596936698E+00
|
|
3.39140946704173E+00 -7.82194016200657E-02 9.42577539447781E+00
|
|
3.27441367034284E+00 3.39684022570462E+00 6.16505154501771E+00
|
|
5.90596090348875E-03 6.18060273453335E+00 4.46019754176861E-02
|
|
1.54081293270330E-01 9.77322856434528E+00 3.60509801146279E+00
|
|
3.31846239570550E+00 6.24638488834628E+00 3.03335218793479E+00
|
|
3.13534930804658E+00 9.53515838757154E+00 -1.87847832988906E-02
|
|
2.34599685349653E-01 6.35751973204621E+00 6.31854289301529E+00
|
|
9.44836174880873E-02 9.91525190445616E+00 9.49114913623560E+00
|
|
3.30964072831673E+00 6.52242783156617E+00 9.83226537543279E+00
|
|
3.19599160491009E+00 9.53053344412625E+00 6.51350173099131E+00
|
|
6.29533587430041E+00 -7.09400011568375E-02 -1.68570054368246E-01
|
|
6.43974088838955E+00 3.22172245971256E+00 3.36451360944057E+00
|
|
9.68846708210342E+00 3.31570472135774E-01 3.10872054854664E+00
|
|
9.35339640172249E+00 3.37012433819012E+00 -6.26147932741418E-02
|
|
6.48627161610523E+00 -1.78464467075741E-01 6.43716314479810E+00
|
|
6.21829304595389E+00 3.12823043513143E+00 9.58619925910288E+00
|
|
9.66043400521280E+00 -1.51726092615830E-01 9.78679189678652E+00
|
|
9.49256126788808E+00 2.99813435817910E+00 6.62782420401664E+00
|
|
6.21069009282354E+00 6.30562459089107E+00 2.10376176193635E-01
|
|
6.14976920869751E+00 9.89347248384264E+00 3.29752515545733E+00
|
|
9.55621689011089E+00 6.35407138991283E+00 3.24217332108122E+00
|
|
9.87578090972295E+00 9.36870751610590E+00 1.56286165122221E-01
|
|
6.22517894910144E+00 6.38536309854689E+00 5.86242396723541E+00
|
|
6.42093872970856E+00 9.47547082807878E+00 9.93810252787151E+00
|
|
9.35110752579567E+00 6.18981583367028E+00 9.60256013236375E+00
|
|
9.77711530931942E+00 9.68524363510620E+00 6.63205995972951E+00
|
|
Reduced coordinates (xred)
|
|
8.33202252401360E-03 -1.32808271257086E-02 -1.28215224597077E-02
|
|
1.63541303388583E-03 2.55185442158519E-01 2.29920032750634E-01
|
|
2.46662713707449E-01 2.08684578902160E-02 2.36049803028668E-01
|
|
2.67374601393067E-01 2.28499914540042E-01 -1.07881754491868E-03
|
|
-8.35192858567776E-03 8.34977912601011E-03 5.03360273455849E-01
|
|
-1.57024339642639E-02 2.83659888389024E-01 7.37615610411162E-01
|
|
2.64747030994671E-01 -6.10612034504807E-03 7.35813848124731E-01
|
|
2.55613869659863E-01 2.65170977806762E-01 4.81268660813248E-01
|
|
4.61043005736827E-04 4.82482649065835E-01 3.48180916609571E-03
|
|
1.20282040023677E-02 7.62937436717040E-01 2.81428416195378E-01
|
|
2.59052489906753E-01 4.87617867942722E-01 2.36795643086244E-01
|
|
2.44757947544619E-01 7.44352723463820E-01 -1.46641555807109E-03
|
|
1.83137927673422E-02 4.96293499769415E-01 4.93250811320475E-01
|
|
7.37577029571329E-03 7.74024348513361E-01 7.40917184717846E-01
|
|
2.58363835153531E-01 5.09166887710084E-01 7.67546087075159E-01
|
|
2.49491928564410E-01 7.43991681820941E-01 5.08470080483319E-01
|
|
4.91439178321656E-01 -5.53786113636515E-03 -1.31592548296835E-02
|
|
5.02712013145164E-01 2.51500582335094E-01 2.62647432430958E-01
|
|
7.56320615308620E-01 2.58837214782025E-02 2.42679199730417E-01
|
|
7.30163653530249E-01 2.63085428430142E-01 -4.88796200422652E-03
|
|
5.06344388454741E-01 -1.39316523868650E-02 5.02510784137244E-01
|
|
4.85424906007329E-01 2.44202219760455E-01 7.48337178696556E-01
|
|
7.54132240844091E-01 -1.18443475890578E-02 7.63996244870142E-01
|
|
7.41027421380802E-01 2.34046397984317E-01 5.17394551445483E-01
|
|
4.84831388979199E-01 4.92242356822098E-01 1.64228084460293E-02
|
|
4.80075660319868E-01 7.72324159550558E-01 2.57418044922508E-01
|
|
7.45996634669078E-01 4.96024308346045E-01 2.53097058632414E-01
|
|
7.70943084287506E-01 7.31358900554715E-01 1.22003251461531E-02
|
|
4.85962447236647E-01 4.98467064679695E-01 4.57644337801359E-01
|
|
5.01244241195048E-01 7.39693273074066E-01 7.75808159865067E-01
|
|
7.29984974691309E-01 4.83201860551934E-01 7.49614374111144E-01
|
|
7.63240851625247E-01 7.56068980101967E-01 5.17725211532358E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20932E-01 3.83444E-02 (free atoms)
|
|
-1.11846885997723E-02 5.14305447676409E-02 3.43295085553080E-02
|
|
-5.56420408845999E-03 -2.21131688139333E-02 4.08925593716603E-02
|
|
-9.85642338807724E-04 -5.15747918674981E-02 5.53165658058106E-02
|
|
-5.20059849735318E-02 5.99374620676665E-02 -2.95844512607514E-02
|
|
3.99538339755155E-02 3.53978540793020E-02 -1.60555844810433E-03
|
|
5.79843893443384E-02 -8.37960591262402E-02 2.81022283598430E-02
|
|
-3.90448065746615E-02 2.09952904267357E-02 8.78559931219012E-03
|
|
-2.82622698771354E-02 -6.11115282796963E-02 5.84193835958426E-02
|
|
1.21009449878964E-02 5.05545876394338E-02 -1.53711028918121E-02
|
|
-1.58157943891759E-02 -2.40966585311001E-02 -7.60400645507732E-02
|
|
-7.52177693339175E-02 4.17086865401766E-02 1.03828526614275E-03
|
|
-9.70837613604838E-03 1.47030739551177E-02 2.74377555392842E-02
|
|
-4.21496695374873E-02 1.83026196419186E-02 -4.31396861357170E-04
|
|
3.70725872890096E-03 -8.39918954716767E-02 1.93383310081596E-02
|
|
-2.49465609519774E-02 -3.60089575174413E-02 -4.56981961493809E-02
|
|
2.63146199669734E-02 8.44652403482225E-03 -8.53120105087061E-03
|
|
4.44477371187471E-02 -7.46524163107298E-04 4.33594691975735E-02
|
|
1.26696295297876E-02 -5.74317272422937E-02 -4.73454738710862E-02
|
|
-1.34646931467693E-02 -5.67319067188785E-02 -5.49984819437212E-03
|
|
2.47801710059181E-02 -4.54926234772996E-02 7.03140291646425E-03
|
|
-6.31479353097640E-03 2.85242984159225E-02 6.15054396433399E-03
|
|
2.22180061824046E-02 1.44167825153370E-02 -2.00236261468095E-02
|
|
-2.54189346696640E-02 3.35842767910107E-02 -6.45675753663580E-04
|
|
-3.95229206622723E-03 3.59273281069217E-02 -3.63621490806467E-02
|
|
5.15079053050887E-02 2.65473836211184E-02 -3.02297528596623E-02
|
|
3.95926066743215E-02 -3.65280829666375E-02 -3.78341569662507E-02
|
|
2.65777519078767E-02 1.21614720185436E-02 1.47583909674293E-02
|
|
-3.25336890363215E-02 3.08018885942956E-02 -7.76402365631906E-03
|
|
5.21521110470399E-02 4.81838242689413E-02 1.20931758899383E-01
|
|
2.11109884066070E-02 1.53302952426389E-03 -4.99291145160244E-02
|
|
-1.08695213485907E-03 6.36029497446960E-02 -1.81876636958170E-02
|
|
-4.74608327956230E-02 -3.71359525780617E-02 -3.48083268057234E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.43275860963083E-01 -6.58825278473480E-01 -4.39761004593495E-01
|
|
7.12774543731724E-02 2.83269692506486E-01 -5.23833685550968E-01
|
|
1.26260783601269E-02 6.60673083822651E-01 -7.08605207972434E-01
|
|
6.66196667510942E-01 -7.67798889086808E-01 3.78976820650226E-01
|
|
-5.11808613226354E-01 -4.53446510755858E-01 2.05672037202165E-02
|
|
-7.42780027500975E-01 1.07342751740714E+00 -3.59989545289588E-01
|
|
5.00163972221413E-01 -2.68949670366484E-01 -1.12543527189156E-01
|
|
3.62039677126105E-01 7.82838677262910E-01 -7.48352303862743E-01
|
|
-1.55013105294953E-01 -6.47604267661147E-01 1.96903828044113E-01
|
|
2.02600326125344E-01 3.08678195783393E-01 9.74073226895404E-01
|
|
9.63539625167483E-01 -5.34288274579662E-01 -1.33004342592886E-02
|
|
1.24364298302780E-01 -1.88346377365057E-01 -3.51477648458230E-01
|
|
5.39937266775212E-01 -2.34456557612977E-01 5.52619379398535E-03
|
|
-4.74899843172213E-02 1.07593618099218E+00 -2.47724020214525E-01
|
|
3.19565445794831E-01 4.61274745798424E-01 5.85393892673569E-01
|
|
-3.37090281776929E-01 -1.08199972886073E-01 1.09284685461653E-01
|
|
-5.69375512491150E-01 9.56297452940449E-03 -5.55434800420917E-01
|
|
-1.62297954276579E-01 7.35700425973782E-01 6.06495520288614E-01
|
|
1.72482719210115E-01 7.26735725068834E-01 7.04530553699069E-02
|
|
-3.17433990585811E-01 5.82760506744208E-01 -9.00722713599070E-02
|
|
8.08925051318077E-02 -3.65396262707968E-01 -7.87884681831184E-02
|
|
-2.84612659196603E-01 -1.84678984021467E-01 2.56502650940629E-01
|
|
3.25616553118396E-01 -4.30214585692847E-01 8.27110640443046E-03
|
|
5.06288613683708E-02 -4.60229073049667E-01 4.65799129723085E-01
|
|
-6.59816266958186E-01 -3.40071984186527E-01 3.87243134132274E-01
|
|
-5.07181291498058E-01 4.67924742802627E-01 4.84655550737672E-01
|
|
-3.40461001939901E-01 -1.55788456557544E-01 -1.89054988292770E-01
|
|
4.16756556555278E-01 -3.94572192892926E-01 9.94571430374471E-02
|
|
-6.68068542512581E-01 -6.17234788885137E-01 -1.54913583150109E+00
|
|
-2.70431761488636E-01 -1.96381082058204E-02 6.39591956950272E-01
|
|
1.39238568475447E-02 -8.14753786229556E-01 2.32983971943416E-01
|
|
6.07973268111931E-01 4.75711552524970E-01 4.45894666381317E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.27499E-03 4.30246E-04 (free atoms)
|
|
-8.38461664073496E-05 1.78642320766585E-05 -6.51003922923851E-04
|
|
-2.85553540725366E-04 -3.82396779825661E-04 -5.15677063901497E-04
|
|
-8.11993317038178E-05 -4.40054314848045E-05 1.41440783632787E-04
|
|
-1.69842977234227E-04 -1.35499919358618E-04 1.57865189906953E-04
|
|
2.14837286513528E-04 1.27499339087865E-03 -3.17690404035996E-04
|
|
1.36505720777757E-04 4.30852836799172E-04 1.69528308731823E-04
|
|
3.58037471527030E-05 -1.81022741707659E-04 -2.68378688142752E-04
|
|
2.61640835593586E-04 7.12527486190902E-04 -1.16381506442354E-04
|
|
2.29791615868643E-04 5.08258572691479E-04 6.95835589888925E-05
|
|
4.28973097136799E-04 3.18933947056017E-04 9.12688963945933E-04
|
|
5.20869162317552E-04 6.09865323709542E-04 -2.23062834060610E-04
|
|
1.08569862031647E-04 1.08428490864618E-05 -6.86154113225093E-04
|
|
8.83817471946459E-05 -4.41425160785037E-04 -4.14277626814162E-04
|
|
-7.98346449811994E-05 -7.75548145889509E-05 -6.85432197910714E-04
|
|
7.98350442090163E-04 1.85210934043394E-04 -3.31912979127474E-04
|
|
-3.45453637971482E-04 7.42368467860200E-05 6.67136186114471E-04
|
|
1.71322072866447E-04 -6.58365322438516E-04 -2.10491374110190E-04
|
|
3.79934478851716E-04 -2.01963183103507E-04 5.13402677048979E-04
|
|
-2.52830227492037E-05 1.22316188225205E-04 -3.50385869763969E-04
|
|
9.53592113248272E-05 5.73069384113482E-05 8.45133701124993E-06
|
|
1.02975903080867E-04 -2.04899306690314E-04 5.04439807392379E-04
|
|
-5.45062527115590E-04 -6.43480453759311E-04 -7.06803380174501E-05
|
|
9.09125398496678E-04 7.63114284463600E-06 7.76274347447667E-04
|
|
6.44206716224935E-04 1.33537455939050E-04 -7.94479318330691E-05
|
|
-8.87904298419814E-04 -2.48206058484092E-04 6.19941083146626E-05
|
|
-9.79279074383535E-04 -3.87401941395484E-04 5.36014848126649E-04
|
|
-7.59392304023413E-04 3.02419890250244E-04 1.24124335553456E-04
|
|
-2.05119410644131E-04 -7.02661370385429E-04 3.64136089336220E-04
|
|
-4.56283409522519E-04 -1.55051269049039E-04 -1.72441188614851E-04
|
|
-1.34817957110043E-04 6.12939554035444E-04 -2.30824609314109E-04
|
|
-5.04708384387063E-04 -4.47571855452897E-04 2.51347683627927E-04
|
|
4.16933389856261E-04 -4.68231980514900E-04 6.58144230580902E-05
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20639836088861E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 1.49851E-02
|
|
Relative = 2.07920E-04
|
|
|
|
--- Iteration: (37/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 37, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.038960527132 -7.204E+01 2.468E-06 9.951E-01
|
|
ETOT 2 -72.038730989457 2.295E-04 2.658E-09 1.101E+00
|
|
ETOT 3 -72.041355055256 -2.624E-03 3.571E-09 4.778E-04
|
|
|
|
At SCF step 3 vres2 = 4.78E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.75138378E-03 sigma(3 2)= -1.16728048E-06
|
|
sigma(2 2)= -3.76259554E-03 sigma(3 1)= 4.73047118E-05
|
|
sigma(3 3)= -3.71676596E-03 sigma(2 1)= 3.46068236E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 37, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.624E-03, res2: 4.778E-04, residm: 3.571E-09, diffor: null, }
|
|
etotal : -7.20413551E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04352209E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.75138378E-03, 3.46068236E-05, 4.73047118E-05, ]
|
|
- [ 3.46068236E-05, -3.76259554E-03, -1.16728048E-06, ]
|
|
- [ 4.73047118E-05, -1.16728048E-06, -3.71676596E-03, ]
|
|
pressure_GPa: 1.1014E+02
|
|
xred :
|
|
- [ 7.3136E-03, -1.1822E-02, -1.7305E-02, Al]
|
|
- [ -8.6788E-04, 2.5144E-01, 2.2678E-01, Al]
|
|
- [ 2.4597E-01, 1.9228E-02, 2.3857E-01, Al]
|
|
- [ 2.6468E-01, 2.2893E-01, -5.4368E-04, Al]
|
|
- [ -5.6269E-03, 1.9604E-02, 5.0071E-01, Al]
|
|
- [ -1.3225E-02, 2.8506E-01, 7.3964E-01, Al]
|
|
- [ 2.6415E-01, -7.0864E-03, 7.3381E-01, Al]
|
|
- [ 2.5709E-01, 2.6950E-01, 4.8178E-01, Al]
|
|
- [ 2.5883E-03, 4.8784E-01, 3.6381E-03, Al]
|
|
- [ 1.5120E-02, 7.6492E-01, 2.8703E-01, Al]
|
|
- [ 2.6160E-01, 4.9363E-01, 2.3496E-01, Al]
|
|
- [ 2.4545E-01, 7.4474E-01, -6.3644E-03, Al]
|
|
- [ 1.8018E-02, 4.9317E-01, 4.8992E-01, Al]
|
|
- [ 6.8050E-03, 7.7135E-01, 7.3582E-01, Al]
|
|
- [ 2.6426E-01, 5.0984E-01, 7.6380E-01, Al]
|
|
- [ 2.4729E-01, 7.4482E-01, 5.1367E-01, Al]
|
|
- [ 4.9396E-01, -1.0957E-02, -1.3879E-02, Al]
|
|
- [ 5.0615E-01, 2.4849E-01, 2.6570E-01, Al]
|
|
- [ 7.5581E-01, 2.5578E-02, 2.3969E-01, Al]
|
|
- [ 7.3159E-01, 2.6240E-01, -4.6588E-03, Al]
|
|
- [ 5.0692E-01, -1.4876E-02, 5.0676E-01, Al]
|
|
- [ 4.8146E-01, 2.3934E-01, 7.4728E-01, Al]
|
|
- [ 7.6092E-01, -1.0961E-02, 7.7037E-01, Al]
|
|
- [ 7.4622E-01, 2.3601E-01, 5.1583E-01, Al]
|
|
- [ 4.7876E-01, 4.9091E-01, 1.6277E-02, Al]
|
|
- [ 4.7312E-01, 7.6826E-01, 2.6084E-01, Al]
|
|
- [ 7.4046E-01, 4.9879E-01, 2.5447E-01, Al]
|
|
- [ 7.6850E-01, 7.2637E-01, 1.4973E-02, Al]
|
|
- [ 4.8350E-01, 4.9834E-01, 4.5908E-01, Al]
|
|
- [ 5.0058E-01, 7.4475E-01, 7.7276E-01, Al]
|
|
- [ 7.2595E-01, 4.8112E-01, 7.5121E-01, Al]
|
|
- [ 7.6548E-01, 7.5128E-01, 5.1739E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.04540036E-03, 3.98256870E-02, 4.78463046E-02, ]
|
|
- [ 4.23535479E-03, -1.41159054E-03, 3.83562019E-02, ]
|
|
- [ 2.88862470E-03, -4.19301327E-02, 4.45419150E-02, ]
|
|
- [ -4.03224343E-02, 4.74922407E-02, -2.51379636E-02, ]
|
|
- [ 3.55365885E-02, 4.79876484E-03, 7.03353624E-03, ]
|
|
- [ 5.42966476E-02, -7.55855816E-02, 2.85480803E-02, ]
|
|
- [ -4.58605372E-02, 2.54709465E-02, 1.92669293E-02, ]
|
|
- [ -3.26720673E-02, -7.08265965E-02, 5.01451491E-02, ]
|
|
- [ 1.04748094E-02, 3.71494815E-02, -1.09255312E-02, ]
|
|
- [ -2.20232019E-02, -2.38585352E-02, -8.74847167E-02, ]
|
|
- [ -9.38694585E-02, 2.18435217E-02, 1.53713808E-02, ]
|
|
- [ -1.51651236E-02, 2.10633101E-02, 3.34087039E-02, ]
|
|
- [ -4.24867751E-02, 2.20616572E-02, 1.09353559E-03, ]
|
|
- [ 3.55633322E-03, -7.50968902E-02, 3.15297192E-02, ]
|
|
- [ -3.60462822E-02, -4.17903610E-02, -4.44428889E-02, ]
|
|
- [ 3.56341645E-02, 4.26067455E-03, -2.07271564E-02, ]
|
|
- [ 3.13595173E-02, 1.72463549E-02, 5.21164634E-02, ]
|
|
- [ -1.68291687E-03, -4.71515115E-02, -5.31013784E-02, ]
|
|
- [ -1.37684894E-02, -6.65644217E-02, 2.29707066E-03, ]
|
|
- [ 1.63512965E-02, -3.61043535E-02, 6.70493730E-03, ]
|
|
- [ 4.53463370E-03, 2.59900912E-02, -5.90496637E-03, ]
|
|
- [ 3.87058612E-02, 2.38129113E-02, -1.49655850E-02, ]
|
|
- [ -4.36855698E-02, 2.98730423E-02, -2.71780752E-02, ]
|
|
- [ -2.06700102E-02, 3.36684929E-02, -2.86071575E-02, ]
|
|
- [ 7.74854294E-02, 2.24253149E-02, -3.93037395E-02, ]
|
|
- [ 5.02763132E-02, -2.12069602E-02, -4.13539774E-02, ]
|
|
- [ 3.61333330E-02, 3.77540030E-03, 1.15320288E-02, ]
|
|
- [ -3.10139373E-02, 4.45174926E-02, -1.50090300E-02, ]
|
|
- [ 5.82344670E-02, 4.72470366E-02, 1.24928969E-01, ]
|
|
- [ 3.02889095E-02, -1.39663679E-02, -4.89182827E-02, ]
|
|
- [ -3.98909531E-04, 6.19845342E-02, -1.96698359E-02, ]
|
|
- [ -5.43719706E-02, -1.90136528E-02, -3.19906405E-02, ]
|
|
force_length_stats: {min: 2.70354651E-02, max: 1.45707869E-01, mean: 6.37820495E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26908458
|
|
2 2.00000 1.18636537
|
|
3 2.00000 1.33745322
|
|
4 2.00000 1.37632801
|
|
5 2.00000 1.25120592
|
|
6 2.00000 1.28369498
|
|
7 2.00000 1.33821854
|
|
8 2.00000 1.36789983
|
|
9 2.00000 1.29002657
|
|
10 2.00000 1.29696379
|
|
11 2.00000 1.42747777
|
|
12 2.00000 1.37774010
|
|
13 2.00000 1.28303102
|
|
14 2.00000 1.32754278
|
|
15 2.00000 1.33638276
|
|
16 2.00000 1.33607430
|
|
17 2.00000 1.34058046
|
|
18 2.00000 1.36156945
|
|
19 2.00000 1.19580048
|
|
20 2.00000 1.28355385
|
|
21 2.00000 1.27763464
|
|
22 2.00000 1.33469326
|
|
23 2.00000 1.28562611
|
|
24 2.00000 1.31932227
|
|
25 2.00000 1.36523315
|
|
26 2.00000 1.30018513
|
|
27 2.00000 1.26902255
|
|
28 2.00000 1.29500710
|
|
29 2.00000 1.37810397
|
|
30 2.00000 1.24710191
|
|
31 2.00000 1.26788606
|
|
32 2.00000 1.27770836
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
9.36872666652531E-02 -1.51437592693265E-01 -2.21672644167860E-01
|
|
-1.11175211236924E-02 3.22089072567615E+00 2.90504374887441E+00
|
|
3.15088271343687E+00 2.46308397823686E-01 3.05603154259043E+00
|
|
3.39056433720980E+00 2.93262987703520E+00 -6.96453909710480E-03
|
|
-7.20811329019397E-02 2.51130060020394E-01 6.41405802097114E+00
|
|
-1.69410024771401E-01 3.65158654082995E+00 9.47473131825177E+00
|
|
3.38377100463704E+00 -9.07773707938000E-02 9.40010838691865E+00
|
|
3.29327116130315E+00 3.45233883924064E+00 6.17160663302383E+00
|
|
3.31557526727105E-02 6.24921156579769E+00 4.66036119764318E-02
|
|
1.93682747358760E-01 9.79858277599206E+00 3.67687783704046E+00
|
|
3.35113425478219E+00 6.32340421257927E+00 3.00989796879153E+00
|
|
3.14426092131030E+00 9.54011911030263E+00 -8.15285886997745E-02
|
|
2.30805732133710E-01 6.31747452155488E+00 6.27590464148271E+00
|
|
8.71720259444302E-02 9.88097003820799E+00 9.42588496326417E+00
|
|
3.38512206746119E+00 6.53107158830009E+00 9.78431080980142E+00
|
|
3.16778462811785E+00 9.54116776948677E+00 6.58010747500769E+00
|
|
6.32767154417734E+00 -1.40363740781268E-01 -1.77788208165754E-01
|
|
6.48374243252341E+00 3.18309378594209E+00 3.40364396707482E+00
|
|
9.68197149768125E+00 3.27658073215726E-01 3.07048236055034E+00
|
|
9.37170789645049E+00 3.36136981932925E+00 -5.96790954871805E-02
|
|
6.49364533555917E+00 -1.90565037833858E-01 6.49161428767452E+00
|
|
6.16749306364138E+00 3.06594158123851E+00 9.57260968752106E+00
|
|
9.74735995434350E+00 -1.40409396865971E-01 9.86848103180248E+00
|
|
9.55909067536947E+00 3.02327522092546E+00 6.60775200674912E+00
|
|
6.13288601345537E+00 6.28854784051799E+00 2.08505983986620E-01
|
|
6.06070493506376E+00 9.84138016460546E+00 3.34129826132041E+00
|
|
9.48531241485954E+00 6.38950372312727E+00 3.25974922888892E+00
|
|
9.84449520635177E+00 9.30480818030740E+00 1.91803240107642E-01
|
|
6.19358801326012E+00 6.38373784598292E+00 5.88075526779782E+00
|
|
6.41244432330847E+00 9.54026456643330E+00 9.89902078850014E+00
|
|
9.29937258464112E+00 6.16317756985854E+00 9.62302805969512E+00
|
|
9.80582817507807E+00 9.62390874463730E+00 6.62772194595447E+00
|
|
Reduced coordinates (xred)
|
|
7.31360395513295E-03 -1.18218261274992E-02 -1.73046560630648E-02
|
|
-8.67878307860452E-04 2.51435653838888E-01 2.26779371496832E-01
|
|
2.45970547497024E-01 1.92278218441597E-02 2.38566084511353E-01
|
|
2.64681056768915E-01 2.28932855350132E-01 -5.43679867065168E-04
|
|
-5.62694245916782E-03 1.96042201421073E-02 5.00707105462228E-01
|
|
-1.32248262897269E-02 2.85057497332549E-01 7.39635543969693E-01
|
|
2.64150741970105E-01 -7.08644580747853E-03 7.33810178526046E-01
|
|
2.57085961069723E-01 2.69503422267029E-01 4.81780377285233E-01
|
|
2.58827109076585E-03 4.87838529726595E-01 3.63806494741856E-03
|
|
1.51196524089587E-02 7.64916688211714E-01 2.87031837395820E-01
|
|
2.61602986321794E-01 4.93630305431637E-01 2.34964712630096E-01
|
|
2.45453623833747E-01 7.44739977385061E-01 -6.36444876657100E-03
|
|
1.80176215561054E-02 4.93167409957445E-01 4.89922298320274E-01
|
|
6.80499812212570E-03 7.71348168478375E-01 7.35822401503839E-01
|
|
2.64256211355284E-01 5.09841654043723E-01 7.63802561264748E-01
|
|
2.47289978775788E-01 7.44821839928710E-01 5.13669592116135E-01
|
|
4.93963430458809E-01 -1.09573568135260E-02 -1.38788609028691E-02
|
|
5.06146950236019E-01 2.48485073063395E-01 2.65702105158065E-01
|
|
7.55813543925156E-01 2.55783039200411E-02 2.39694173345070E-01
|
|
7.31593122283411E-01 2.62402015560441E-01 -4.65878965551761E-03
|
|
5.06920010582292E-01 -1.48762714936657E-02 5.06761458834857E-01
|
|
4.81459255553581E-01 2.39339701892155E-01 7.47276322210855E-01
|
|
7.60918029222756E-01 -1.09609209106925E-02 7.70373226526345E-01
|
|
7.46220973877398E-01 2.36008994607765E-01 5.15827635187285E-01
|
|
4.78757690355610E-01 4.90909277167681E-01 1.62768137382217E-02
|
|
4.73122945750489E-01 7.68257624090981E-01 2.60835149205341E-01
|
|
7.40461546827443E-01 4.98790298448655E-01 2.54469104519041E-01
|
|
7.68500796748772E-01 7.26370662006823E-01 1.49729305314319E-02
|
|
4.83496332026551E-01 4.98340190943241E-01 4.59075352677425E-01
|
|
5.00581133747733E-01 7.44751332274262E-01 7.72757282474640E-01
|
|
7.25946337598838E-01 4.81122370793016E-01 7.51212182645989E-01
|
|
7.65482293136461E-01 7.51280932446315E-01 5.17386568770841E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24929E-01 3.93145E-02 (free atoms)
|
|
4.04540035635538E-03 3.98256869780963E-02 4.78463046187507E-02
|
|
4.23535478915387E-03 -1.41159053911100E-03 3.83562019245298E-02
|
|
2.88862470352399E-03 -4.19301326713939E-02 4.45419150148480E-02
|
|
-4.03224343274958E-02 4.74922406944833E-02 -2.51379636486151E-02
|
|
3.55365885004488E-02 4.79876483929046E-03 7.03353623969234E-03
|
|
5.42966475855469E-02 -7.55855816262442E-02 2.85480802660618E-02
|
|
-4.58605372417375E-02 2.54709464887621E-02 1.92669292519029E-02
|
|
-3.26720673475803E-02 -7.08265964912666E-02 5.01451491180537E-02
|
|
1.04748093945498E-02 3.71494815043838E-02 -1.09255311944106E-02
|
|
-2.20232018597437E-02 -2.38585352235832E-02 -8.74847167087116E-02
|
|
-9.38694584671121E-02 2.18435217072354E-02 1.53713807648879E-02
|
|
-1.51651235964366E-02 2.10633101232513E-02 3.34087038769602E-02
|
|
-4.24867751419729E-02 2.20616571657502E-02 1.09353558782953E-03
|
|
3.55633322024133E-03 -7.50968901621187E-02 3.15297191841303E-02
|
|
-3.60462821688318E-02 -4.17903609553853E-02 -4.44428888850903E-02
|
|
3.56341644656691E-02 4.26067455076759E-03 -2.07271563906353E-02
|
|
3.13595172689490E-02 1.72463549227105E-02 5.21164634256256E-02
|
|
-1.68291686895547E-03 -4.71515115487954E-02 -5.31013783819209E-02
|
|
-1.37684893701214E-02 -6.65644217088379E-02 2.29707066172024E-03
|
|
1.63512965034738E-02 -3.61043534913669E-02 6.70493729975782E-03
|
|
4.53463369589935E-03 2.59900912463250E-02 -5.90496637426208E-03
|
|
3.87058612116259E-02 2.38129112657848E-02 -1.49655849680934E-02
|
|
-4.36855697670624E-02 2.98730423275191E-02 -2.71780751944798E-02
|
|
-2.06700101788260E-02 3.36684928642143E-02 -2.86071574666764E-02
|
|
7.74854293508332E-02 2.24253149348196E-02 -3.93037395388405E-02
|
|
5.02763132474743E-02 -2.12069601570475E-02 -4.13539773510493E-02
|
|
3.61333329658273E-02 3.77540030404993E-03 1.15320288432660E-02
|
|
-3.10139373362142E-02 4.45174926360614E-02 -1.50090300169875E-02
|
|
5.82344670467640E-02 4.72470365759761E-02 1.24928969185073E-01
|
|
3.02889095010638E-02 -1.39663679046374E-02 -4.89182827125533E-02
|
|
-3.98909531172660E-04 6.19845341646894E-02 -1.96698359335425E-02
|
|
-5.43719706041369E-02 -1.90136528143828E-02 -3.19906404972217E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-5.18215785649124E-02 -5.10167050189414E-01 -6.12911162166197E-01
|
|
-5.42548948490610E-02 1.80824748060119E-02 -4.91342946653226E-01
|
|
-3.70032824521423E-02 5.37124999520556E-01 -5.70581931340203E-01
|
|
5.16530383735221E-01 -6.08375603296331E-01 3.22017314338759E-01
|
|
-4.55223698690749E-01 -6.14721775913108E-02 -9.00995992304589E-02
|
|
-6.95540055570856E-01 9.68251300632188E-01 -3.65700908208251E-01
|
|
5.87473482066658E-01 -3.26282824521043E-01 -2.46809363716876E-01
|
|
4.18529182722504E-01 9.07288701053125E-01 -6.42359360202268E-01
|
|
-1.34182308344182E-01 -4.75884858071156E-01 1.39956054600400E-01
|
|
2.82117215823317E-01 3.05627836214101E-01 1.12067922103860E+00
|
|
1.20246776296371E+00 -2.79815513069685E-01 -1.96907387598215E-01
|
|
1.94265233270353E-01 -2.69821002678850E-01 -4.27965496663861E-01
|
|
5.44255589568673E-01 -2.82609828293260E-01 -1.40081908800963E-02
|
|
-4.55566285512915E-02 9.61991162976740E-01 -4.03895702748709E-01
|
|
4.61752874582736E-01 5.35334523838486E-01 5.69313406618007E-01
|
|
-4.56473646805222E-01 -5.45792409953329E-02 2.65514873364038E-01
|
|
-4.01715416215237E-01 -2.20925806559922E-01 -6.67611896482264E-01
|
|
2.15581650913196E-02 6.04010862940069E-01 6.80228657072406E-01
|
|
1.76374348831256E-01 8.52690242090213E-01 -2.94254751766363E-02
|
|
-2.09460108209500E-01 4.62496768224410E-01 -8.58902468098977E-02
|
|
-5.80886576444707E-02 -3.32933068865423E-01 7.56426192542973E-02
|
|
-4.95822082120928E-01 -3.05043393314704E-01 1.91709143441276E-01
|
|
5.59612148716070E-01 -3.82673672215520E-01 3.48151143241286E-01
|
|
2.64782830390762E-01 -4.31293393590585E-01 3.66457687148125E-01
|
|
-9.92588349984173E-01 -2.87268284315039E-01 5.03480903492546E-01
|
|
-6.44039572700145E-01 2.71661159611779E-01 5.29744449866941E-01
|
|
-4.62867995292248E-01 -4.83628778948796E-02 -1.47725289482237E-01
|
|
3.97288537276903E-01 -5.70269080667947E-01 1.92265674517610E-01
|
|
-7.45983522869047E-01 -6.05234538538254E-01 -1.60034009526079E+00
|
|
-3.88000930708628E-01 1.78909172858405E-01 6.26643201547808E-01
|
|
5.11003109432177E-03 -7.94021882649671E-01 2.51970598308680E-01
|
|
6.96504943438994E-01 2.43564892552243E-01 4.09800104769410E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.39643E-03 4.30246E-04 (free atoms)
|
|
-1.18282059585285E-04 1.33600247966270E-04 -6.05299671831181E-04
|
|
-3.12943081838738E-04 -4.54819450215923E-04 -4.41097704654332E-04
|
|
-8.70893557280882E-05 -1.56569671702377E-04 2.64218427702296E-04
|
|
-2.90129728258565E-04 -5.59346836071924E-06 9.80597841772903E-05
|
|
3.06334743578494E-04 1.39643498166835E-03 -3.36025297996962E-04
|
|
2.56595307360243E-04 2.62713893153308E-04 2.28607991458274E-04
|
|
-3.63500795139173E-05 -1.46018732598143E-04 -2.63889748054431E-04
|
|
2.15960849519263E-04 6.13241176605737E-04 5.96894906178384E-06
|
|
2.58465095404404E-04 6.30417168363812E-04 3.54499743528067E-05
|
|
4.09442695727441E-04 2.76285760418289E-04 7.90106141518300E-04
|
|
4.00748080560717E-04 7.22929895469721E-04 -2.34061677192455E-04
|
|
9.83645182987822E-05 3.43953169218926E-05 -6.51122791904288E-04
|
|
4.98781380678089E-06 -4.16369365290407E-04 -4.23160886888032E-04
|
|
-7.63922420365165E-05 -2.55531831508191E-04 -6.67960609899019E-04
|
|
7.75143697311158E-04 1.22334666201160E-04 -4.30140936093536E-04
|
|
-3.06872935330913E-04 9.70959904462202E-05 6.70345707402320E-04
|
|
2.76238265914162E-04 -6.88947253282308E-04 -1.35484040115847E-04
|
|
4.24312687464450E-04 -3.25610075200235E-04 4.36688554128514E-04
|
|
-5.08976373678394E-05 1.85766503516048E-05 -3.74315461103653E-04
|
|
1.56827284226293E-04 -4.09088761461608E-05 2.20454421648309E-05
|
|
7.96497788096389E-05 -1.49098281075119E-04 5.34727226265986E-04
|
|
-5.27179271882371E-04 -6.33418324781993E-04 -1.14732794797983E-04
|
|
8.89320633920662E-04 7.84213553391072E-05 8.12209826230071E-04
|
|
6.64950855091795E-04 2.13387628258159E-04 -1.62591733062724E-04
|
|
-8.25114655702245E-04 -1.96533303232324E-04 1.20300105964064E-05
|
|
-9.24916075917507E-04 -4.80533620519365E-04 4.73181918882896E-04
|
|
-7.31325681985912E-04 3.39694800157943E-04 1.59667226730944E-04
|
|
-2.77871002132242E-04 -6.66009050584709E-04 3.60712671989691E-04
|
|
-3.66653817997939E-04 -6.49359430876919E-05 5.96636925318153E-05
|
|
-1.05765658540256E-04 6.42153244362456E-04 -3.37708072124656E-04
|
|
-5.12869859527010E-04 -3.29045361584651E-04 2.21758772723223E-04
|
|
3.33310836351062E-04 -5.71740166513706E-04 -7.85089219834974E-06
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20413550552557E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 2.26286E-02
|
|
Relative = 3.14056E-04
|
|
|
|
--- Iteration: (38/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 38, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -72.008598077667 -7.201E+01 1.687E-07 8.326E-01
|
|
ETOT 2 -72.008484413456 1.137E-04 1.000E-11 8.845E-01
|
|
ETOT 3 -72.010584281906 -2.100E-03 2.454E-10 4.060E-04
|
|
|
|
At SCF step 3 vres2 = 4.06E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.79781520E-03 sigma(3 2)= -3.92258965E-06
|
|
sigma(2 2)= -3.76788183E-03 sigma(3 1)= 4.50960536E-05
|
|
sigma(3 3)= -3.72672886E-03 sigma(2 1)= 2.14553273E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 38, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.100E-03, res2: 4.060E-04, residm: 2.454E-10, diffor: null, }
|
|
etotal : -7.20105843E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.04668904E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.79781520E-03, 2.14553273E-05, 4.50960536E-05, ]
|
|
- [ 2.14553273E-05, -3.76788183E-03, -3.92258965E-06, ]
|
|
- [ 4.50960536E-05, -3.92258965E-06, -3.72672886E-03, ]
|
|
pressure_GPa: 1.1074E+02
|
|
xred :
|
|
- [ 6.3288E-03, -9.6778E-03, -2.1157E-02, Al]
|
|
- [ -3.3804E-03, 2.4755E-01, 2.2416E-01, Al]
|
|
- [ 2.4530E-01, 1.6863E-02, 2.4188E-01, Al]
|
|
- [ 2.6126E-01, 2.3014E-01, -3.9600E-04, Al]
|
|
- [ -2.2468E-03, 3.1283E-02, 4.9809E-01, Al]
|
|
- [ -9.7982E-03, 2.8528E-01, 7.4218E-01, Al]
|
|
- [ 2.6280E-01, -7.6877E-03, 7.3205E-01, Al]
|
|
- [ 2.5808E-01, 2.7283E-01, 4.8311E-01, Al]
|
|
- [ 4.9495E-03, 4.9396E-01, 3.6236E-03, Al]
|
|
- [ 1.7953E-02, 7.6657E-01, 2.9140E-01, Al]
|
|
- [ 2.6272E-01, 5.0018E-01, 2.3332E-01, Al]
|
|
- [ 2.4593E-01, 7.4548E-01, -1.0877E-02, Al]
|
|
- [ 1.7030E-02, 4.9030E-01, 4.8651E-01, Al]
|
|
- [ 6.2738E-03, 7.6738E-01, 7.3108E-01, Al]
|
|
- [ 2.6975E-01, 5.0987E-01, 7.5923E-01, Al]
|
|
- [ 2.4559E-01, 7.4575E-01, 5.1870E-01, Al]
|
|
- [ 4.9707E-01, -1.6267E-02, -1.3783E-02, Al]
|
|
- [ 5.0966E-01, 2.4462E-01, 2.6800E-01, Al]
|
|
- [ 7.5507E-01, 2.4194E-02, 2.3665E-01, Al]
|
|
- [ 7.3333E-01, 2.6112E-01, -4.3148E-03, Al]
|
|
- [ 5.0759E-01, -1.5432E-02, 5.1105E-01, Al]
|
|
- [ 4.7799E-01, 2.3471E-01, 7.4594E-01, Al]
|
|
- [ 7.6721E-01, -9.5702E-03, 7.7651E-01, Al]
|
|
- [ 7.5124E-01, 2.3857E-01, 5.1375E-01, Al]
|
|
- [ 4.7374E-01, 4.8990E-01, 1.5495E-02, Al]
|
|
- [ 4.6676E-01, 7.6372E-01, 2.6369E-01, Al]
|
|
- [ 7.3534E-01, 5.0170E-01, 2.5607E-01, Al]
|
|
- [ 7.6548E-01, 7.2194E-01, 1.7590E-02, Al]
|
|
- [ 4.8189E-01, 4.9897E-01, 4.6256E-01, Al]
|
|
- [ 5.0038E-01, 7.4974E-01, 7.6883E-01, Al]
|
|
- [ 7.2178E-01, 4.7997E-01, 7.5254E-01, Al]
|
|
- [ 7.6692E-01, 7.4604E-01, 5.1652E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.40736588E-02, 2.66017510E-02, 6.22783293E-02, ]
|
|
- [ 1.28536022E-02, 1.87101452E-02, 3.37433045E-02, ]
|
|
- [ 8.11339845E-03, -2.94355247E-02, 3.09034414E-02, ]
|
|
- [ -2.79353834E-02, 3.40126335E-02, -1.88746686E-02, ]
|
|
- [ 3.17155268E-02, -2.80401501E-02, 1.45758462E-02, ]
|
|
- [ 4.59541097E-02, -6.38095660E-02, 2.72526741E-02, ]
|
|
- [ -5.09973097E-02, 2.93041178E-02, 2.99537896E-02, ]
|
|
- [ -3.25172696E-02, -7.58885260E-02, 3.83815518E-02, ]
|
|
- [ 6.85363641E-03, 2.11415989E-02, -6.82084286E-03, ]
|
|
- [ -2.91427550E-02, -2.21112740E-02, -9.29307548E-02, ]
|
|
- [ -1.04530469E-01, -1.16090916E-03, 3.18302854E-02, ]
|
|
- [ -1.74478121E-02, 2.63038287E-02, 3.60027774E-02, ]
|
|
- [ -4.09681045E-02, 2.46280202E-02, 3.50084540E-03, ]
|
|
- [ -5.15722986E-04, -6.21647384E-02, 4.54046458E-02, ]
|
|
- [ -4.43912165E-02, -4.46703868E-02, -3.84319416E-02, ]
|
|
- [ 4.42819718E-02, 8.54105608E-04, -3.61320741E-02, ]
|
|
- [ 1.72238287E-02, 3.34127170E-02, 5.81829013E-02, ]
|
|
- [ -1.74051204E-02, -3.07071390E-02, -5.32989558E-02, ]
|
|
- [ -1.14198183E-02, -7.52161423E-02, 1.14913541E-02, ]
|
|
- [ 8.32867911E-03, -2.39124121E-02, 5.20739867E-03, ]
|
|
- [ 1.34114823E-02, 2.25391464E-02, -2.07999237E-02, ]
|
|
- [ 5.28085225E-02, 3.33226071E-02, -6.78229811E-03, ]
|
|
- [ -6.38091841E-02, 2.37737493E-02, -5.63133667E-02, ]
|
|
- [ -3.65689206E-02, 3.20037615E-02, -2.02791333E-02, ]
|
|
- [ 9.75507895E-02, 1.68817523E-02, -4.41904345E-02, ]
|
|
- [ 6.26380499E-02, -1.62677108E-03, -4.28902044E-02, ]
|
|
- [ 4.21183920E-02, -5.94877294E-03, 8.29612805E-03, ]
|
|
- [ -2.94422711E-02, 5.68749158E-02, -2.28597009E-02, ]
|
|
- [ 6.02989339E-02, 3.95719679E-02, 1.18368305E-01, ]
|
|
- [ 3.60041160E-02, -2.85947832E-02, -4.55135647E-02, ]
|
|
- [ 3.63522107E-03, 5.57520692E-02, -1.94669182E-02, ]
|
|
- [ -6.07725618E-02, -2.40179181E-03, -2.97887958E-02, ]
|
|
force_length_stats: {min: 2.32478695E-02, max: 1.38610814E-01, mean: 6.63818936E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.25241489
|
|
2 2.00000 1.21439568
|
|
3 2.00000 1.30154877
|
|
4 2.00000 1.31515035
|
|
5 2.00000 1.21192773
|
|
6 2.00000 1.28534611
|
|
7 2.00000 1.34523826
|
|
8 2.00000 1.34684870
|
|
9 2.00000 1.29356584
|
|
10 2.00000 1.25411513
|
|
11 2.00000 1.46343659
|
|
12 2.00000 1.34354491
|
|
13 2.00000 1.28698491
|
|
14 2.00000 1.36820995
|
|
15 2.00000 1.31180665
|
|
16 2.00000 1.33859296
|
|
17 2.00000 1.34087867
|
|
18 2.00000 1.36801457
|
|
19 2.00000 1.21495280
|
|
20 2.00000 1.30724322
|
|
21 2.00000 1.28872602
|
|
22 2.00000 1.34048881
|
|
23 2.00000 1.29843105
|
|
24 2.00000 1.31518292
|
|
25 2.00000 1.36826553
|
|
26 2.00000 1.30820074
|
|
27 2.00000 1.25748814
|
|
28 2.00000 1.27334482
|
|
29 2.00000 1.42296177
|
|
30 2.00000 1.26477137
|
|
31 2.00000 1.26889926
|
|
32 2.00000 1.23100356
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
8.10714692281576E-02 -1.23972326199795E-01 -2.71024318436823E-01
|
|
-4.33025083636140E-02 3.17108278997167E+00 2.87146626165156E+00
|
|
3.14233706227758E+00 2.16011346712570E-01 3.09842948389037E+00
|
|
3.34669420371257E+00 2.94812389564351E+00 -5.07281404864138E-03
|
|
-2.87810292872507E-02 4.00737003445018E-01 6.38046989793788E+00
|
|
-1.25514651034496E-01 3.65448224140102E+00 9.50728226955187E+00
|
|
3.36645581910108E+00 -9.84794165346016E-02 9.37761552828656E+00
|
|
3.30598471701968E+00 3.49496982552919E+00 6.18868704795509E+00
|
|
6.34029577802437E-02 6.32758563937710E+00 4.64178693746743E-02
|
|
2.29972714204828E-01 9.81980794469070E+00 3.73286325784592E+00
|
|
3.36549029494154E+00 6.40729743765365E+00 2.98888424679457E+00
|
|
3.15032565266328E+00 9.54956908889617E+00 -1.39331327440760E-01
|
|
2.18148244713677E-01 6.28073501864317E+00 6.23217551394634E+00
|
|
8.03668841484309E-02 9.83017045145573E+00 9.36509725528017E+00
|
|
3.45551249463371E+00 6.53137905598874E+00 9.72572703889464E+00
|
|
3.14604280743506E+00 9.55300742786783E+00 6.64450200391850E+00
|
|
6.36746097855217E+00 -2.08379807142278E-01 -1.76562043142987E-01
|
|
6.52875559800056E+00 3.13356613872658E+00 3.43305046397174E+00
|
|
9.67244101576750E+00 3.09921798002199E-01 3.03153686367141E+00
|
|
9.39395068021427E+00 3.34491256431076E+00 -5.52724941687748E-02
|
|
6.50218015008839E+00 -1.97688695461145E-01 6.54653040805076E+00
|
|
6.12309327058059E+00 3.00663242111239E+00 9.55551983126869E+00
|
|
9.82797557641184E+00 -1.22593679278620E-01 9.94709648522435E+00
|
|
9.62341827594825E+00 3.05612311811619E+00 6.58117115471426E+00
|
|
6.06863192623259E+00 6.27556056360728E+00 1.98486900764711E-01
|
|
5.97924177832556E+00 9.78331433993869E+00 3.37790915124148E+00
|
|
9.41965803316677E+00 6.42680685937717E+00 3.28024161559782E+00
|
|
9.80585928679822E+00 9.24810113056447E+00 2.25326722386073E-01
|
|
6.17301034697775E+00 6.39178882804252E+00 5.92537054814981E+00
|
|
6.40992309709564E+00 9.60418295697720E+00 9.84866238012788E+00
|
|
9.24595876714990E+00 6.14847743417504E+00 9.64007842941851E+00
|
|
9.82423408551596E+00 9.55676660439036E+00 6.61666436732281E+00
|
|
Reduced coordinates (xred)
|
|
6.32876418642916E-03 -9.67777722090516E-03 -2.11572457796115E-02
|
|
-3.38036755375597E-03 2.47547446523940E-01 2.24158178114876E-01
|
|
2.45303439678187E-01 1.68627124678041E-02 2.41875837930552E-01
|
|
2.61256378119638E-01 2.30142380612296E-01 -3.96004219253816E-04
|
|
-2.24676262976196E-03 3.12831384422340E-02 4.98085081806236E-01
|
|
-9.79817728606523E-03 2.85283547338096E-01 7.42176601838553E-01
|
|
2.62799049110154E-01 -7.68769840238888E-03 7.32054295728849E-01
|
|
2.58078432241974E-01 2.72831368113130E-01 4.83113743009765E-01
|
|
4.94948928807523E-03 4.93956724385410E-01 3.62356513463500E-03
|
|
1.79525928341005E-02 7.66573610046113E-01 2.91402283984850E-01
|
|
2.62723676420105E-01 5.00179347201690E-01 2.33324297173659E-01
|
|
2.45927061097836E-01 7.45477680632020E-01 -1.08767624856175E-02
|
|
1.70295273000529E-02 4.90299376943261E-01 4.86508627162088E-01
|
|
6.27376144796494E-03 7.67382548903648E-01 7.31077069108522E-01
|
|
2.69751170541273E-01 5.09865656205210E-01 7.59229277040955E-01
|
|
2.45592725014447E-01 7.45746091168449E-01 5.18696487425332E-01
|
|
4.97069553360825E-01 -1.62669638674690E-02 -1.37831415412167E-02
|
|
5.09660858548053E-01 2.44618746192551E-01 2.67997694299121E-01
|
|
7.55069556266003E-01 2.41937391102419E-02 2.36653931590274E-01
|
|
7.33329483232964E-01 2.61117296199123E-01 -4.31479267515807E-03
|
|
5.07586272450303E-01 -1.54323727916584E-02 5.11048431541823E-01
|
|
4.77993229553520E-01 2.34709790875284E-01 7.45942219458914E-01
|
|
7.67211208150807E-01 -9.57015451043088E-03 7.76510264264196E-01
|
|
7.51242644492448E-01 2.38573233264340E-01 5.13752627222035E-01
|
|
4.73741758488102E-01 4.89895438220708E-01 1.54946839004458E-02
|
|
4.66763604865383E-01 7.63724772828938E-01 2.63693142173417E-01
|
|
7.35336302354939E-01 5.01702330942792E-01 2.56068822451040E-01
|
|
7.65484721842172E-01 7.21943882167406E-01 1.75899080707317E-02
|
|
4.81889956828864E-01 4.98968682907300E-01 4.62558200480079E-01
|
|
5.00384316713165E-01 7.49741058312037E-01 7.68826103054480E-01
|
|
7.21776640683052E-01 4.79974819217411E-01 7.52543202921039E-01
|
|
7.66919132358779E-01 7.46039547571456E-01 5.16523369814427E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.18368E-01 4.09378E-02 (free atoms)
|
|
2.40736587706346E-02 2.66017510100259E-02 6.22783292947946E-02
|
|
1.28536022243644E-02 1.87101451608942E-02 3.37433044873935E-02
|
|
8.11339845051070E-03 -2.94355246968778E-02 3.09034414047123E-02
|
|
-2.79353834410427E-02 3.40126334924218E-02 -1.88746686054894E-02
|
|
3.17155268221208E-02 -2.80401501457089E-02 1.45758462025328E-02
|
|
4.59541096987865E-02 -6.38095660258717E-02 2.72526740596231E-02
|
|
-5.09973097076149E-02 2.93041177773175E-02 2.99537896292347E-02
|
|
-3.25172695550107E-02 -7.58885259822456E-02 3.83815518348248E-02
|
|
6.85363641030658E-03 2.11415989372603E-02 -6.82084285572774E-03
|
|
-2.91427549677806E-02 -2.21112739930973E-02 -9.29307548037700E-02
|
|
-1.04530469177227E-01 -1.16090915557126E-03 3.18302854031324E-02
|
|
-1.74478120848744E-02 2.63038287483586E-02 3.60027773563910E-02
|
|
-4.09681045140222E-02 2.46280202450785E-02 3.50084540374400E-03
|
|
-5.15722985682104E-04 -6.21647383799161E-02 4.54046458471780E-02
|
|
-4.43912164890478E-02 -4.46703867749547E-02 -3.84319416152531E-02
|
|
4.42819718341980E-02 8.54105607672738E-04 -3.61320740859561E-02
|
|
1.72238287455050E-02 3.34127169592027E-02 5.81829012789582E-02
|
|
-1.74051203901922E-02 -3.07071390309027E-02 -5.32989557909362E-02
|
|
-1.14198182775119E-02 -7.52161422604450E-02 1.14913540504516E-02
|
|
8.32867910884856E-03 -2.39124121010032E-02 5.20739866943689E-03
|
|
1.34114822821451E-02 2.25391464149858E-02 -2.07999236696206E-02
|
|
5.28085225467477E-02 3.33226071346472E-02 -6.78229810944028E-03
|
|
-6.38091841431959E-02 2.37737493410331E-02 -5.63133666885610E-02
|
|
-3.65689206269461E-02 3.20037615366853E-02 -2.02791332901001E-02
|
|
9.75507894695567E-02 1.68817522673181E-02 -4.41904345032940E-02
|
|
6.26380499233823E-02 -1.62677108312012E-03 -4.28902043848527E-02
|
|
4.21183919885895E-02 -5.94877293533076E-03 8.29612805423166E-03
|
|
-2.94422711320832E-02 5.68749158331019E-02 -2.28597008741826E-02
|
|
6.02989339408457E-02 3.95719679387044E-02 1.18368305065556E-01
|
|
3.60041159874357E-02 -2.85947832365032E-02 -4.55135647308807E-02
|
|
3.63522107141011E-03 5.57520692059662E-02 -1.94669181963096E-02
|
|
-6.07725617831564E-02 -2.40179180912578E-03 -2.97887958378212E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-3.08383568851829E-01 -3.40768430438432E-01 -7.97785398266319E-01
|
|
-1.64654644494109E-01 -2.39676959511054E-01 -4.32251730483511E-01
|
|
-1.03932634151042E-01 3.77069071367005E-01 -3.95873084394364E-01
|
|
3.57852261879757E-01 -4.35701835037923E-01 2.41784504836319E-01
|
|
-4.06275898591367E-01 3.59194323366531E-01 -1.86716589854445E-01
|
|
-5.88672145241455E-01 8.17400540791416E-01 -3.49106754703772E-01
|
|
6.53275537354547E-01 -3.75385748727437E-01 -3.83708045150497E-01
|
|
4.16546222999687E-01 9.72132017832567E-01 -4.91667679004106E-01
|
|
-8.77950824160273E-02 -2.70823882386305E-01 8.73749969818724E-02
|
|
3.73318691137269E-01 2.83245419851577E-01 1.19044296903629E+00
|
|
1.33903531016028E+00 1.48712462828678E-02 -4.07745956014126E-01
|
|
2.23506472807241E-01 -3.36952046266473E-01 -4.61195577935369E-01
|
|
5.24801418824625E-01 -3.15484939339456E-01 -4.48458296219607E-02
|
|
6.60641144658775E-03 7.96330298646725E-01 -5.81633513302350E-01
|
|
5.68651483224702E-01 5.72227654587170E-01 4.92313172091392E-01
|
|
-5.67252059196077E-01 -1.09410928342878E-02 4.62851869041098E-01
|
|
-2.20637246229920E-01 -4.28016904247386E-01 -7.45322965383455E-01
|
|
2.22959592198362E-01 3.93358450985863E-01 6.82759623681893E-01
|
|
1.46287872134927E-01 9.63518782356301E-01 -1.47204245386285E-01
|
|
-1.06690379384350E-01 3.06317999013851E-01 -6.67067769554865E-02
|
|
-1.71801088034279E-01 -2.88726465575968E-01 2.66447022207840E-01
|
|
-6.76477173823838E-01 -4.26862597394831E-01 8.68812387819300E-02
|
|
8.17395648874340E-01 -3.04541729058634E-01 7.21374227280467E-01
|
|
4.68447873231179E-01 -4.09968185284939E-01 2.59775697446182E-01
|
|
-1.24962561310502E+00 -2.16255246544345E-01 5.66079465987197E-01
|
|
-8.02393419518527E-01 2.08389375747688E-02 5.49423518169962E-01
|
|
-5.39536601373831E-01 7.62037813015870E-02 -1.06273400374708E-01
|
|
3.77155493201985E-01 -7.28567671822035E-01 2.92832768198279E-01
|
|
-7.72429343782234E-01 -5.06916909294803E-01 -1.51629798788977E+00
|
|
-4.61212725799051E-01 3.66299173259606E-01 5.83028764202582E-01
|
|
-4.65671819247635E-02 -7.14184006528427E-01 2.49371222094726E-01
|
|
7.78496516442234E-01 3.07669530749013E-02 3.81594474682490E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.47485E-03 4.30246E-04 (free atoms)
|
|
-1.28864143111666E-04 2.31410780066151E-04 -5.36453735100899E-04
|
|
-3.22605986157635E-04 -4.91201459536431E-04 -3.70850651138684E-04
|
|
-8.74394988217569E-05 -2.57292561914486E-04 3.74338281366144E-04
|
|
-3.93161978564686E-04 1.05263153642193E-04 4.41069203747377E-05
|
|
3.92359183604118E-04 1.47484589746425E-03 -3.39310748050701E-04
|
|
3.79293556315765E-04 1.05003703526267E-04 2.93104666430746E-04
|
|
-1.24923985305129E-04 -1.01910563493707E-04 -2.41931868972122E-04
|
|
1.58752371771587E-04 4.93199322703275E-04 1.18273259202798E-04
|
|
2.88578678012303E-04 7.37630331706328E-04 9.20090177956678E-06
|
|
3.81177420469755E-04 2.34032597230056E-04 6.42111541891911E-04
|
|
2.36824785384665E-04 8.07681259850625E-04 -2.23366754220666E-04
|
|
7.53047237984860E-05 7.21852962639008E-05 -6.05453140822774E-04
|
|
-8.22653081997814E-05 -3.85662427876903E-04 -4.33609653301898E-04
|
|
-7.08994961603122E-05 -4.26565621584281E-04 -6.33077783818059E-04
|
|
7.32616956579930E-04 4.52615680826925E-05 -5.34524987139755E-04
|
|
-2.51039412427211E-04 1.12796129072182E-04 6.57837442041326E-04
|
|
3.61856824382746E-04 -6.90139785249671E-04 -4.05255042302357E-05
|
|
4.46904935376560E-04 -4.42218492224545E-04 3.44494249041305E-04
|
|
-8.03514305640478E-05 -1.08171783798991E-04 -3.87512867796606E-04
|
|
2.03473617444304E-04 -1.26295198361176E-04 3.68097273008821E-05
|
|
7.98326462209803E-05 -9.67144791590093E-05 5.49116057489253E-04
|
|
-4.78242402096950E-04 -6.10657897426304E-04 -1.53908336908816E-04
|
|
8.41467622253684E-04 1.46026587654814E-04 8.05007445675579E-04
|
|
6.57117749959607E-04 2.90868501390296E-04 -2.33997451490300E-04
|
|
-7.13790932415410E-04 -1.51107392173646E-04 -5.93858566749007E-05
|
|
-8.56508788934521E-04 -5.52877333338786E-04 4.03881288194079E-04
|
|
-6.85862837151850E-04 3.65134047518653E-04 1.91030114875060E-04
|
|
-3.50797072547834E-04 -6.05839321704596E-04 3.46729008268711E-04
|
|
-2.62358239169583E-04 3.18952012062315E-05 3.15054423062028E-04
|
|
-5.55369983575293E-05 6.46297791418686E-04 -4.48650213947196E-04
|
|
-5.27888697502970E-04 -2.08014933842444E-04 1.88509746973070E-04
|
|
2.36976135914383E-04 -6.44862917111626E-04 -7.70455203535862E-05
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.20105842819063E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.07708E-02
|
|
Relative = 4.27218E-04
|
|
|
|
--- Iteration: (39/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 39, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.970803905448 -7.197E+01 7.045E-08 7.693E-01
|
|
ETOT 2 -71.970688549249 1.154E-04 4.121E-11 8.242E-01
|
|
ETOT 3 -71.972651259670 -1.963E-03 1.989E-10 3.387E-04
|
|
|
|
At SCF step 3 vres2 = 3.39E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.85530425E-03 sigma(3 2)= -5.66741460E-06
|
|
sigma(2 2)= -3.77455309E-03 sigma(3 1)= 3.30520752E-05
|
|
sigma(3 3)= -3.74137979E-03 sigma(2 1)= -1.41867971E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 39, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.963E-03, res2: 3.387E-04, residm: 1.989E-10, diffor: null, }
|
|
etotal : -7.19726513E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.05046630E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.85530425E-03, -1.41867971E-06, 3.30520752E-05, ]
|
|
- [ -1.41867971E-06, -3.77455309E-03, -5.66741460E-06, ]
|
|
- [ 3.30520752E-05, -5.66741460E-06, -3.74137979E-03, ]
|
|
pressure_GPa: 1.1152E+02
|
|
xred :
|
|
- [ 5.6929E-03, -7.0183E-03, -2.4159E-02, Al]
|
|
- [ -5.7863E-03, 2.4381E-01, 2.2198E-01, Al]
|
|
- [ 2.4474E-01, 1.3928E-02, 2.4582E-01, Al]
|
|
- [ 2.5724E-01, 2.3195E-01, -5.4704E-04, Al]
|
|
- [ 1.7810E-03, 4.2978E-02, 4.9559E-01, Al]
|
|
- [ -5.4922E-03, 2.8449E-01, 7.4526E-01, Al]
|
|
- [ 2.6057E-01, -7.8401E-03, 7.3071E-01, Al]
|
|
- [ 2.5859E-01, 2.7507E-01, 4.8512E-01, Al]
|
|
- [ 7.5161E-03, 5.0066E-01, 3.4984E-03, Al]
|
|
- [ 2.0429E-02, 7.6794E-01, 2.9445E-01, Al]
|
|
- [ 2.6220E-01, 5.0697E-01, 2.3213E-01, Al]
|
|
- [ 2.4614E-01, 7.4667E-01, -1.4989E-02, Al]
|
|
- [ 1.5341E-02, 4.8771E-01, 4.8301E-01, Al]
|
|
- [ 5.7129E-03, 7.6225E-01, 7.2687E-01, Al]
|
|
- [ 2.7475E-01, 5.0917E-01, 7.5385E-01, Al]
|
|
- [ 2.4454E-01, 7.4672E-01, 5.2334E-01, Al]
|
|
- [ 5.0058E-01, -2.1250E-02, -1.2745E-02, Al]
|
|
- [ 5.1303E-01, 2.4010E-01, 2.6953E-01, Al]
|
|
- [ 7.5411E-01, 2.1540E-02, 2.3368E-01, Al]
|
|
- [ 7.3527E-01, 2.5940E-01, -3.8729E-03, Al]
|
|
- [ 5.0850E-01, -1.5647E-02, 5.1517E-01, Al]
|
|
- [ 4.7524E-01, 2.3043E-01, 7.4445E-01, Al]
|
|
- [ 7.7273E-01, -7.7398E-03, 7.8198E-01, Al]
|
|
- [ 7.5588E-01, 2.4176E-01, 5.1127E-01, Al]
|
|
- [ 4.7010E-01, 4.8911E-01, 1.3968E-02, Al]
|
|
- [ 4.6116E-01, 7.5898E-01, 2.6597E-01, Al]
|
|
- [ 7.3069E-01, 5.0464E-01, 2.5787E-01, Al]
|
|
- [ 7.6187E-01, 7.1826E-01, 1.9943E-02, Al]
|
|
- [ 4.8119E-01, 5.0026E-01, 4.6809E-01, Al]
|
|
- [ 5.0076E-01, 7.5447E-01, 7.6400E-01, Al]
|
|
- [ 7.1750E-01, 4.7968E-01, 7.5361E-01, Al]
|
|
- [ 7.6743E-01, 7.4055E-01, 5.1514E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.57055351E-02, 1.25338150E-02, 7.64912054E-02, ]
|
|
- [ 1.97260735E-02, 3.71810680E-02, 2.77914947E-02, ]
|
|
- [ 1.43990554E-02, -1.51925828E-02, 1.56853104E-02, ]
|
|
- [ -1.49296567E-02, 2.21119914E-02, -1.19298069E-02, ]
|
|
- [ 2.64651477E-02, -6.01959823E-02, 2.14528967E-02, ]
|
|
- [ 3.37499281E-02, -4.94434374E-02, 2.39928486E-02, ]
|
|
- [ -5.30575701E-02, 3.21601735E-02, 3.92324956E-02, ]
|
|
- [ -2.72373886E-02, -7.50827406E-02, 2.41828977E-02, ]
|
|
- [ 7.62231310E-04, 4.04649626E-03, -4.26404156E-03, ]
|
|
- [ -3.71895966E-02, -1.96492674E-02, -9.28902822E-02, ]
|
|
- [ -1.06393560E-01, -2.69660248E-02, 4.54774804E-02, ]
|
|
- [ -1.59991770E-02, 2.93393955E-02, 3.53629064E-02, ]
|
|
- [ -3.69499086E-02, 2.57070045E-02, 7.03101548E-03, ]
|
|
- [ -8.23822692E-03, -4.71309574E-02, 5.96127482E-02, ]
|
|
- [ -5.10286133E-02, -4.41897634E-02, -2.56025094E-02, ]
|
|
- [ 5.07809747E-02, -1.43742487E-03, -5.31580206E-02, ]
|
|
- [ 3.19782099E-03, 4.57711881E-02, 5.98111690E-02, ]
|
|
- [ -3.24483471E-02, -1.11091942E-02, -4.95310845E-02, ]
|
|
- [ -6.10834415E-03, -8.12590253E-02, 2.14648218E-02, ]
|
|
- [ 9.08418922E-04, -9.86839727E-03, 2.74876291E-03, ]
|
|
- [ 1.97110963E-02, 1.94222814E-02, -3.74228708E-02, ]
|
|
- [ 6.38738527E-02, 4.22655010E-02, 4.20223245E-03, ]
|
|
- [ -8.37507950E-02, 1.55833983E-02, -8.56092868E-02, ]
|
|
- [ -5.08791060E-02, 2.99769843E-02, -1.14157621E-02, ]
|
|
- [ 1.07519645E-01, 1.10965184E-02, -4.27167515E-02, ]
|
|
- [ 7.68269432E-02, 2.05324521E-02, -4.26106080E-02, ]
|
|
- [ 4.49256372E-02, -1.70589944E-02, 4.56119848E-03, ]
|
|
- [ -2.67295392E-02, 6.62698019E-02, -3.08561915E-02, ]
|
|
- [ 5.88301014E-02, 2.70009802E-02, 1.01316006E-01, ]
|
|
- [ 3.76767687E-02, -4.12549517E-02, -3.74307970E-02, ]
|
|
- [ 1.07479501E-02, 4.63247524E-02, -1.74917521E-02, ]
|
|
- [ -6.48673503E-02, 1.25149414E-02, -2.74877250E-02, ]
|
|
force_length_stats: {min: 5.92766219E-03, max: 1.20772463E-01, mean: 6.89377199E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26308499
|
|
2 2.00000 1.26383015
|
|
3 2.00000 1.31792961
|
|
4 2.00000 1.28120397
|
|
5 2.00000 1.30680300
|
|
6 2.00000 1.26689499
|
|
7 2.00000 1.38696014
|
|
8 2.00000 1.34242532
|
|
9 2.00000 1.26734061
|
|
10 2.00000 1.27772167
|
|
11 2.00000 1.41772253
|
|
12 2.00000 1.31252090
|
|
13 2.00000 1.31516182
|
|
14 2.00000 1.31951406
|
|
15 2.00000 1.31623969
|
|
16 2.00000 1.38193692
|
|
17 2.00000 1.31594624
|
|
18 2.00000 1.30560397
|
|
19 2.00000 1.26281388
|
|
20 2.00000 1.31265625
|
|
21 2.00000 1.29291313
|
|
22 2.00000 1.33915987
|
|
23 2.00000 1.32062640
|
|
24 2.00000 1.31862884
|
|
25 2.00000 1.34988587
|
|
26 2.00000 1.29314697
|
|
27 2.00000 1.25923420
|
|
28 2.00000 1.25339494
|
|
29 2.00000 1.43143814
|
|
30 2.00000 1.32579397
|
|
31 2.00000 1.28978092
|
|
32 2.00000 1.22075640
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
7.29264114703973E-02 -8.99041356732008E-02 -3.09481425363015E-01
|
|
-7.41223711830500E-02 3.12314318069826E+00 2.84351702233402E+00
|
|
3.13512573496021E+00 1.78411763263810E-01 3.14891937767994E+00
|
|
3.29528665999577E+00 2.97127235596615E+00 -7.00754833771626E-03
|
|
2.28151562632082E-02 5.50554115254817E-01 6.34854663693255E+00
|
|
-7.03554002950009E-02 3.64430130464239E+00 9.54677494625100E+00
|
|
3.33790140260444E+00 -1.00431985558668E-01 9.36041253106613E+00
|
|
3.31248570386444E+00 3.52362239963864E+00 6.21438890136796E+00
|
|
9.62817859659950E-02 6.41347801306692E+00 4.48144279738983E-02
|
|
2.61694539557781E-01 9.83731382240772E+00 3.77188296738366E+00
|
|
3.35881066652976E+00 6.49431944461695E+00 2.97360775621965E+00
|
|
3.15302650440734E+00 9.56483697525755E+00 -1.92011447986600E-01
|
|
1.96512143819089E-01 6.24761216386869E+00 6.18741422105815E+00
|
|
7.31818479272539E-02 9.76447812216883E+00 9.31125618034651E+00
|
|
3.51955142537029E+00 6.52246306558352E+00 9.65684480798551E+00
|
|
3.13258342328959E+00 9.56549910818718E+00 6.70401188099336E+00
|
|
6.41240929670569E+00 -2.72218887038987E-01 -1.63257062120597E-01
|
|
6.57197771867565E+00 3.07570082590994E+00 3.45261800378281E+00
|
|
9.66016672996235E+00 2.75922029318472E-01 2.99340336611513E+00
|
|
9.41880863434119E+00 3.32285045449031E+00 -4.96122887047770E-02
|
|
6.51383057217369E+00 -2.00438339155789E-01 6.59935125440683E+00
|
|
6.08782896651859E+00 2.95183125019731E+00 9.53634144619375E+00
|
|
9.89863555086782E+00 -9.91472258017403E-02 1.00172257667280E+01
|
|
9.68276821712562E+00 3.09690697367334E+00 6.54933012291613E+00
|
|
6.02196672790186E+00 6.26554215006267E+00 1.78928920158545E-01
|
|
5.90745809840836E+00 9.72258048950416E+00 3.40712243920050E+00
|
|
9.36007541116168E+00 6.46437799963227E+00 3.30327215388216E+00
|
|
9.75958458556636E+00 9.20087610649272E+00 2.55470022469900E-01
|
|
6.16407344429839E+00 6.40834478780580E+00 5.99625057674857E+00
|
|
6.41474464286117E+00 9.66475594494725E+00 9.78687165066641E+00
|
|
9.19115166997148E+00 6.14471399455499E+00 9.65378859802577E+00
|
|
9.83081409891304E+00 9.48643173201823E+00 6.59900379362639E+00
|
|
Reduced coordinates (xred)
|
|
5.69292829589362E-03 -7.01827757011716E-03 -2.41593618550363E-02
|
|
-5.78628970983997E-03 2.43805088266843E-01 2.21976348347699E-01
|
|
2.44740494532413E-01 1.39275381158321E-02 2.45817281629972E-01
|
|
2.57243298984838E-01 2.31949442308052E-01 -5.47037340961457E-04
|
|
1.78104264349790E-03 4.29784633298061E-02 4.95593023960387E-01
|
|
-5.49222484738493E-03 2.84488782563809E-01 7.45259558645667E-01
|
|
2.60569976784110E-01 -7.84012377507163E-03 7.30711360738964E-01
|
|
2.58585925360222E-01 2.75068103016287E-01 4.85120132815610E-01
|
|
7.51614254223224E-03 5.00661827717949E-01 3.49839406509745E-03
|
|
2.04289258046667E-02 7.67940189102866E-01 2.94448319077569E-01
|
|
2.62202237824338E-01 5.06972634240199E-01 2.32131753022611E-01
|
|
2.46137900422119E-01 7.46669553103634E-01 -1.49891840738954E-02
|
|
1.53405264495776E-02 4.87713673994433E-01 4.83014381034984E-01
|
|
5.71286869065214E-03 7.62254342089682E-01 7.26874018762413E-01
|
|
2.74750306430156E-01 5.09169638218854E-01 7.53852053706909E-01
|
|
2.44542031482403E-01 7.46721241856923E-01 5.23342067212597E-01
|
|
5.00578399430577E-01 -2.12504985978913E-02 -1.27445013365025E-02
|
|
5.13034950716288E-01 2.40101547690081E-01 2.69525214971336E-01
|
|
7.54111376265601E-01 2.15395807430501E-02 2.33677077760744E-01
|
|
7.35269994874410E-01 2.59395039382538E-01 -3.87293432511921E-03
|
|
5.08495751145487E-01 -1.56470210113809E-02 5.15171838751509E-01
|
|
4.75240356480765E-01 2.30431791584489E-01 7.44445077766881E-01
|
|
7.72727209279299E-01 -7.73983027335990E-03 7.81984837371426E-01
|
|
7.55875739041813E-01 2.41756984673953E-01 5.11266988518043E-01
|
|
4.70098885862753E-01 4.89113360660630E-01 1.39679094581222E-02
|
|
4.61159882779732E-01 7.58983644770036E-01 2.65973648649531E-01
|
|
7.30685043806533E-01 5.04635284904939E-01 2.57866678679326E-01
|
|
7.61872332987226E-01 7.18257307298417E-01 1.99430150249727E-02
|
|
4.81192306346479E-01 5.00261107557049E-01 4.68091379917921E-01
|
|
5.00760705922027E-01 7.54469628801503E-01 7.64002470778018E-01
|
|
7.17498178764362E-01 4.79681030019906E-01 7.53613473694439E-01
|
|
7.67432794606794E-01 7.40548925216099E-01 5.15144714568805E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07520E-01 4.31086E-02 (free atoms)
|
|
4.57055350837175E-02 1.25338149917872E-02 7.64912053764912E-02
|
|
1.97260734997501E-02 3.71810680333478E-02 2.77914947086862E-02
|
|
1.43990554366438E-02 -1.51925827815407E-02 1.56853103531865E-02
|
|
-1.49296566979519E-02 2.21119914354945E-02 -1.19298068577554E-02
|
|
2.64651477361673E-02 -6.01959822733318E-02 2.14528966696296E-02
|
|
3.37499280511304E-02 -4.94434374095340E-02 2.39928486334146E-02
|
|
-5.30575701204624E-02 3.21601734772371E-02 3.92324956128411E-02
|
|
-2.72373886466282E-02 -7.50827405852720E-02 2.41828976970060E-02
|
|
7.62231310038814E-04 4.04649625933622E-03 -4.26404156095890E-03
|
|
-3.71895965990066E-02 -1.96492674405983E-02 -9.28902822028658E-02
|
|
-1.06393560303990E-01 -2.69660248336246E-02 4.54774803908273E-02
|
|
-1.59991770467124E-02 2.93393955142044E-02 3.53629064392239E-02
|
|
-3.69499086012345E-02 2.57070044872884E-02 7.03101547978676E-03
|
|
-8.23822691508814E-03 -4.71309574194178E-02 5.96127481985446E-02
|
|
-5.10286133026719E-02 -4.41897633644324E-02 -2.56025093754495E-02
|
|
5.07809746712206E-02 -1.43742486579096E-03 -5.31580206398318E-02
|
|
3.19782098805526E-03 4.57711881243844E-02 5.98111690184887E-02
|
|
-3.24483471406385E-02 -1.11091941631990E-02 -4.95310844758731E-02
|
|
-6.10834414604814E-03 -8.12590253091694E-02 2.14648217731234E-02
|
|
9.08418921878771E-04 -9.86839727274188E-03 2.74876290704806E-03
|
|
1.97110963496181E-02 1.94222814288094E-02 -3.74228708037110E-02
|
|
6.38738527164035E-02 4.22655009539871E-02 4.20223244978756E-03
|
|
-8.37507949616641E-02 1.55833983418524E-02 -8.56092867579581E-02
|
|
-5.08791060178548E-02 2.99769843226603E-02 -1.14157620920468E-02
|
|
1.07519644623837E-01 1.10965184354623E-02 -4.27167515028299E-02
|
|
7.68269431657136E-02 2.05324520724032E-02 -4.26106079665787E-02
|
|
4.49256371504283E-02 -1.70589943827807E-02 4.56119848440143E-03
|
|
-2.67295391806496E-02 6.62698019474882E-02 -3.08561914794897E-02
|
|
5.88301014267055E-02 2.70009802014186E-02 1.01316005560661E-01
|
|
3.76767686713222E-02 -4.12549517181615E-02 -3.74307969933009E-02
|
|
1.07479501343549E-02 4.63247523915250E-02 -1.74917520889338E-02
|
|
-6.48673502563838E-02 1.25149414009084E-02 -2.74877249555643E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-5.85487904422421E-01 -1.60558170044794E-01 -9.79852340872852E-01
|
|
-2.52691001531799E-01 -4.76289481507186E-01 -3.56009047218270E-01
|
|
-1.84451900143407E-01 1.94616985431536E-01 -2.00928825624319E-01
|
|
1.91248902300764E-01 -2.83254610288685E-01 1.52820825847847E-01
|
|
-3.39018542500304E-01 7.71110532921381E-01 -2.74811606337956E-01
|
|
-4.32336578334980E-01 6.33370433216131E-01 -3.07348390994041E-01
|
|
6.79667473243123E-01 -4.11971822243407E-01 -5.02568268800494E-01
|
|
3.48910948563307E-01 9.61809906897334E-01 -3.09782919498647E-01
|
|
-9.76418308159721E-03 -5.18356170820969E-02 5.46223723958835E-02
|
|
4.76398732433274E-01 2.51707115914064E-01 1.18992451501871E+00
|
|
1.36290150749412E+00 3.45434778118731E-01 -5.82566523806498E-01
|
|
2.04949457968386E-01 -3.75837656536958E-01 -4.52998831486458E-01
|
|
4.73328329181813E-01 -3.29306727482164E-01 -9.00673082960684E-02
|
|
1.05531686782279E-01 6.03747564542742E-01 -7.63639304423357E-01
|
|
6.53676536407228E-01 5.66070868698379E-01 3.27968145099508E-01
|
|
-6.50504285538336E-01 1.84134125307821E-02 6.80954244396245E-01
|
|
-4.09640868569878E-02 -5.86328919873364E-01 -7.66181075126840E-01
|
|
4.15663326871580E-01 1.42308777230579E-01 6.34493192135935E-01
|
|
7.82478885108766E-02 1.04092811421046E+00 -2.74964366913710E-01
|
|
-1.16368463892671E-02 1.26414169063823E-01 -3.52116528392857E-02
|
|
-2.52499144238608E-01 -2.48799425103048E-01 4.79386974995538E-01
|
|
-8.18224053297129E-01 -5.41421067220575E-01 -5.38305976817787E-02
|
|
1.07284768345892E+00 -1.99623332759130E-01 1.09665496336944E+00
|
|
6.51761348088720E-01 -3.84005169173278E-01 1.46235912399119E-01
|
|
-1.37732664763135E+00 -1.42146401158273E-01 5.47201586751251E-01
|
|
-9.84153141952791E-01 -2.63020711047485E-01 5.45841888051873E-01
|
|
-5.75497411896986E-01 2.18525718043421E-01 -5.84289525851823E-02
|
|
3.42405396904121E-01 -8.48916162947324E-01 3.95267812852263E-01
|
|
-7.53613599276097E-01 -3.45882556380173E-01 -1.29785803123206E+00
|
|
-4.82639406679638E-01 5.28475931509649E-01 4.79488509484185E-01
|
|
-1.37681241221087E-01 -5.93420078135436E-01 2.24069344259242E-01
|
|
8.30950756784276E-01 -1.60316399345636E-01 3.52117756680778E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.50383E-03 4.30246E-04 (free atoms)
|
|
-1.04490519359608E-04 3.08722027668243E-04 -4.41551103312921E-04
|
|
-3.16504999679168E-04 -4.91022693178690E-04 -3.09291487441748E-04
|
|
-7.92041877140614E-05 -3.40646157755486E-04 4.66123864780784E-04
|
|
-4.78154038927126E-04 1.93701749847041E-04 -2.72832686178141E-08
|
|
4.76201123776892E-04 1.50382703847505E-03 -3.29108683485990E-04
|
|
4.96939709396859E-04 -3.59446512334138E-05 3.61491952150809E-04
|
|
-2.29822686805320E-04 -4.87732350011213E-05 -1.99630701440190E-04
|
|
9.68101771089510E-05 3.58706381575183E-04 2.14445872859001E-04
|
|
3.16916507715225E-04 8.24646491007065E-04 -8.91613423690816E-06
|
|
3.41810012091599E-04 1.94707546879994E-04 4.77993727938361E-04
|
|
3.95917840836541E-05 8.58256069180062E-04 -1.82548149638773E-04
|
|
4.41904706806297E-05 1.23856883324148E-04 -5.55145469798416E-04
|
|
-1.71794425440532E-04 -3.51057424834808E-04 -4.44386343335578E-04
|
|
-7.02460016119090E-05 -5.84338364507587E-04 -5.76058059169249E-04
|
|
6.75475777038850E-04 -4.27808154757697E-05 -6.39681578682784E-04
|
|
-1.77204214714761E-04 1.22170371596150E-04 6.22542558575304E-04
|
|
4.25335281301807E-04 -6.62439719516156E-04 7.23859659304242E-05
|
|
4.43244194167887E-04 -5.38962771140643E-04 2.46454117237360E-04
|
|
-1.09377666462669E-04 -2.59038695360046E-04 -3.87164172698460E-04
|
|
2.36431338787895E-04 -1.93184506780441E-04 5.04980375894935E-05
|
|
1.01225341178892E-04 -4.98037334187762E-05 5.41205093057129E-04
|
|
-4.00558208344516E-04 -5.73333890846450E-04 -1.82051820106300E-04
|
|
7.60262653280290E-04 2.06958792136589E-04 7.47479092058472E-04
|
|
6.21407735368626E-04 3.69419165744620E-04 -2.93160584806146E-04
|
|
-5.57952250347545E-04 -1.15690979951837E-04 -1.48078360677969E-04
|
|
-7.70149454507503E-04 -5.96531875700276E-04 3.30962418685152E-04
|
|
-6.29293992232130E-04 3.76037855832171E-04 2.18465810154931E-04
|
|
-4.26081187650103E-04 -5.22459599153999E-04 3.19928896883312E-04
|
|
-1.48809102927830E-04 1.23167248200631E-04 5.78772084131735E-04
|
|
1.11910433944972E-05 6.25414670550197E-04 -5.62697723927349E-04
|
|
-5.43463627712431E-04 -9.32714963572996E-05 1.54657502711486E-04
|
|
1.26073415064658E-04 -6.90311681804338E-04 -1.43909338716357E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922536E-01
|
|
Total energy (etotal) [Ha]= -7.19726512596696E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.79330E-02
|
|
Relative = 5.26909E-04
|
|
|
|
--- Iteration: (40/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 40, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.928208624602 -7.193E+01 4.669E-07 7.528E-01
|
|
ETOT 2 -71.928094866976 1.138E-04 5.685E-11 8.031E-01
|
|
ETOT 3 -71.930004857306 -1.910E-03 4.824E-09 3.614E-04
|
|
|
|
At SCF step 3 vres2 = 3.61E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.92019585E-03 sigma(3 2)= -7.58895807E-06
|
|
sigma(2 2)= -3.78324381E-03 sigma(3 1)= 1.26708626E-05
|
|
sigma(3 3)= -3.76234687E-03 sigma(2 1)= -3.35506813E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 40, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.910E-03, res2: 3.614E-04, residm: 4.824E-09, diffor: null, }
|
|
etotal : -7.19300049E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.05435508E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.92019585E-03, -3.35506813E-05, 1.26708626E-05, ]
|
|
- [ -3.35506813E-05, -3.78324381E-03, -7.58895807E-06, ]
|
|
- [ 1.26708626E-05, -7.58895807E-06, -3.76234687E-03, ]
|
|
pressure_GPa: 1.1245E+02
|
|
xred :
|
|
- [ 5.7670E-03, -4.0298E-03, -2.6065E-02, Al]
|
|
- [ -7.9868E-03, 2.4049E-01, 2.2014E-01, Al]
|
|
- [ 2.4438E-01, 1.0607E-02, 2.5020E-01, Al]
|
|
- [ 2.5280E-01, 2.3420E-01, -8.9839E-04, Al]
|
|
- [ 6.4282E-03, 5.4253E-02, 4.9333E-01, Al]
|
|
- [ -4.3579E-04, 2.8286E-01, 7.4888E-01, Al]
|
|
- [ 2.5738E-01, -7.4790E-03, 7.2994E-01, Al]
|
|
- [ 2.5868E-01, 2.7620E-01, 4.8761E-01, Al]
|
|
- [ 1.0217E-02, 5.0775E-01, 3.2983E-03, Al]
|
|
- [ 2.2420E-02, 7.6905E-01, 2.9613E-01, Al]
|
|
- [ 2.5993E-01, 5.1365E-01, 2.3162E-01, Al]
|
|
- [ 2.4610E-01, 7.4839E-01, -1.8724E-02, Al]
|
|
- [ 1.2973E-02, 4.8542E-01, 4.7947E-01, Al]
|
|
- [ 4.9920E-03, 7.5612E-01, 7.2344E-01, Al]
|
|
- [ 2.7916E-01, 5.0773E-01, 7.4781E-01, Al]
|
|
- [ 2.4426E-01, 7.4772E-01, 5.2735E-01, Al]
|
|
- [ 5.0431E-01, -2.5729E-02, -1.0688E-02, Al]
|
|
- [ 5.1604E-01, 2.3519E-01, 2.7032E-01, Al]
|
|
- [ 7.5301E-01, 1.7444E-02, 2.3091E-01, Al]
|
|
- [ 7.3732E-01, 2.5743E-01, -3.3656E-03, Al]
|
|
- [ 5.0977E-01, -1.5557E-02, 5.1888E-01, Al]
|
|
- [ 4.7339E-01, 2.2664E-01, 7.4295E-01, Al]
|
|
- [ 7.7715E-01, -5.5705E-03, 7.8633E-01, Al]
|
|
- [ 7.5990E-01, 2.4558E-01, 5.0848E-01, Al]
|
|
- [ 4.6802E-01, 4.8847E-01, 1.1677E-02, Al]
|
|
- [ 4.5653E-01, 7.5435E-01, 2.6767E-01, Al]
|
|
- [ 7.2654E-01, 5.0743E-01, 2.5982E-01, Al]
|
|
- [ 7.5766E-01, 7.1547E-01, 2.1908E-02, Al]
|
|
- [ 4.8141E-01, 5.0205E-01, 4.7553E-01, Al]
|
|
- [ 5.0176E-01, 7.5875E-01, 7.5834E-01, Al]
|
|
- [ 7.1319E-01, 4.8012E-01, 7.5445E-01, Al]
|
|
- [ 7.6692E-01, 7.3500E-01, 5.1326E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.32997365E-02, -1.91758841E-03, 8.79547972E-02, ]
|
|
- [ 2.41888735E-02, 5.24608323E-02, 2.19116551E-02, ]
|
|
- [ 2.15076887E-02, -5.61495901E-04, 5.77975022E-04, ]
|
|
- [ -4.26201278E-04, 1.31375095E-02, -4.70095843E-03, ]
|
|
- [ 1.69743584E-02, -8.94046414E-02, 2.78032060E-02, ]
|
|
- [ 1.86316944E-02, -3.37695491E-02, 1.81452814E-02, ]
|
|
- [ -5.01970856E-02, 3.34233407E-02, 4.50017234E-02, ]
|
|
- [ -1.64592045E-02, -6.82185522E-02, 8.36789577E-03, ]
|
|
- [ -8.13211199E-03, -1.26819452E-02, -3.47656981E-03, ]
|
|
- [ -4.58820058E-02, -1.68273367E-02, -8.79528225E-02, ]
|
|
- [ -9.90829301E-02, -5.39515848E-02, 5.25614565E-02, ]
|
|
- [ -1.04970580E-02, 2.97345738E-02, 3.27364453E-02, ]
|
|
- [ -2.98136410E-02, 2.56555526E-02, 1.13851662E-02, ]
|
|
- [ -1.77324348E-02, -3.16177560E-02, 7.13036245E-02, ]
|
|
- [ -5.75627954E-02, -4.00087046E-02, -4.77499371E-03, ]
|
|
- [ 5.35294375E-02, -1.85120727E-03, -6.95455820E-02, ]
|
|
- [ -1.05625301E-02, 5.33819555E-02, 5.55800360E-02, ]
|
|
- [ -4.49394888E-02, 8.13474261E-03, -4.35371499E-02, ]
|
|
- [ 1.94071382E-03, -8.27657579E-02, 3.20377359E-02, ]
|
|
- [ -6.14025188E-03, 4.39936799E-03, 2.35654434E-04, ]
|
|
- [ 2.27167998E-02, 1.79137519E-02, -5.47273164E-02, ]
|
|
- [ 7.14020680E-02, 4.94220552E-02, 1.67323967E-02, ]
|
|
- [ -9.96278356E-02, 5.94104023E-03, -1.11286322E-01, ]
|
|
- [ -6.29576391E-02, 2.56505332E-02, -2.57588482E-03, ]
|
|
- [ 1.05339295E-01, 6.38610883E-03, -3.35254526E-02, ]
|
|
- [ 9.17421031E-02, 4.20397778E-02, -4.03875656E-02, ]
|
|
- [ 4.48710536E-02, -2.93143502E-02, -3.64705908E-04, ]
|
|
- [ -2.20631519E-02, 7.13706231E-02, -3.81190951E-02, ]
|
|
- [ 5.53802236E-02, 1.23854313E-02, 7.39107164E-02, ]
|
|
- [ 3.51439959E-02, -5.06922414E-02, -2.29688243E-02, ]
|
|
- [ 2.03000274E-02, 3.53316406E-02, -1.40795907E-02, ]
|
|
- [ -6.48917033E-02, 2.68138737E-02, -2.42229317E-02, ]
|
|
force_length_stats: {min: 7.55729217E-03, max: 1.49484605E-01, mean: 7.16459419E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26790772
|
|
2 2.00000 1.28112785
|
|
3 2.00000 1.30268049
|
|
4 2.00000 1.25510187
|
|
5 2.00000 1.33054464
|
|
6 2.00000 1.22809020
|
|
7 2.00000 1.35395225
|
|
8 2.00000 1.31390016
|
|
9 2.00000 1.25904400
|
|
10 2.00000 1.25189821
|
|
11 2.00000 1.40962943
|
|
12 2.00000 1.27666354
|
|
13 2.00000 1.30226758
|
|
14 2.00000 1.26894674
|
|
15 2.00000 1.34979401
|
|
16 2.00000 1.39046287
|
|
17 2.00000 1.26887229
|
|
18 2.00000 1.35768182
|
|
19 2.00000 1.27915566
|
|
20 2.00000 1.29184201
|
|
21 2.00000 1.27940638
|
|
22 2.00000 1.34440052
|
|
23 2.00000 1.28000135
|
|
24 2.00000 1.30195758
|
|
25 2.00000 1.34985733
|
|
26 2.00000 1.27456514
|
|
27 2.00000 1.25222830
|
|
28 2.00000 1.22152165
|
|
29 2.00000 1.39679925
|
|
30 2.00000 1.38625623
|
|
31 2.00000 1.22455852
|
|
32 2.00000 1.25053130
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
7.38755312377468E-02 -5.16221446842002E-02 -3.33895028399133E-01
|
|
-1.02310907737168E-01 3.08064424918177E+00 2.82000801368863E+00
|
|
3.13055934853700E+00 1.35879597188506E-01 3.20505477092557E+00
|
|
3.23834687531016E+00 3.00010393194690E+00 -1.15083831408055E-02
|
|
8.23451693953401E-02 6.94983632448052E-01 6.31956059670949E+00
|
|
-5.58252873081543E-03 3.62338263948259E+00 9.59311521533208E+00
|
|
3.29698912891433E+00 -9.58065184478016E-02 9.35053195029096E+00
|
|
3.31364521543216E+00 3.53805908931772E+00 6.24632438485283E+00
|
|
1.30876446399722E-01 6.50427910477995E+00 4.22505869071147E-02
|
|
2.87205552067776E-01 9.85157351474000E+00 3.79348439179267E+00
|
|
3.32974680958214E+00 6.57987118625894E+00 2.96704026789934E+00
|
|
3.15253682661637E+00 9.58691369304767E+00 -2.39852603098969E-01
|
|
1.66186953600752E-01 6.21825206692933E+00 6.14199057513880E+00
|
|
6.39476563409644E-02 9.68589769197477E+00 9.26722888017495E+00
|
|
3.57604022502943E+00 6.50395897515714E+00 9.57938869656216E+00
|
|
3.12901916354737E+00 9.57828447392168E+00 6.75531537565770E+00
|
|
6.46015045642642E+00 -3.29588843127100E-01 -1.36915904963368E-01
|
|
6.61051729999946E+00 3.01278974225061E+00 3.46283905900213E+00
|
|
9.64604394279256E+00 2.23456971408453E-01 2.95791533423187E+00
|
|
9.44503272946380E+00 3.29769621941016E+00 -4.31137757454884E-02
|
|
6.53012137106115E+00 -1.99289757254518E-01 6.64691253240152E+00
|
|
6.06414239005137E+00 2.90320026437375E+00 9.51712603924819E+00
|
|
9.95527197142196E+00 -7.13576751248073E-02 1.00729208696249E+01
|
|
9.73437688254236E+00 3.14584080250466E+00 6.51361271139766E+00
|
|
5.99539195532077E+00 6.25735068320571E+00 1.49584170053300E-01
|
|
5.84820861359496E+00 9.66322795659025E+00 3.42888165859140E+00
|
|
9.30698819434123E+00 6.50019087137081E+00 3.32833989996672E+00
|
|
9.70557333892097E+00 9.16515909403651E+00 2.80641373949818E-01
|
|
6.16691545241562E+00 6.43128557982902E+00 6.09150335253087E+00
|
|
6.42760940064686E+00 9.71964180936563E+00 9.71438964189630E+00
|
|
9.13597722259430E+00 6.15038076052963E+00 9.66452025205452E+00
|
|
9.82425131286342E+00 9.41536033738872E+00 6.57480509446674E+00
|
|
Reduced coordinates (xred)
|
|
5.76702039326673E-03 -4.02983174740048E-03 -2.60651856673796E-02
|
|
-7.98679997948227E-03 2.40487451146118E-01 2.20141140803172E-01
|
|
2.44384024085636E-01 1.06073065720926E-02 2.50199435669443E-01
|
|
2.52798350921948E-01 2.34200150815527E-01 -8.98390565246333E-04
|
|
6.42819433218893E-03 5.42532109639385E-02 4.93330257354371E-01
|
|
-4.35794592569510E-04 2.82855787625495E-01 7.48877065990014E-01
|
|
2.57376200539760E-01 -7.47904125275578E-03 7.29940042957920E-01
|
|
2.58676441485726E-01 2.76195088939713E-01 4.87613144797255E-01
|
|
1.02167405464264E-02 5.07750125275562E-01 3.29825034403706E-03
|
|
2.24204178038857E-02 7.69053357903200E-01 2.96134612942441E-01
|
|
2.59933396532564E-01 5.13651146468301E-01 2.31619068532345E-01
|
|
2.46099674208928E-01 7.48392950276946E-01 -1.87238566041350E-02
|
|
1.29732204216044E-02 4.85421707020245E-01 4.79468428972584E-01
|
|
4.99201064332275E-03 7.56120038405524E-01 7.23437071051909E-01
|
|
2.79160048792305E-01 5.07725134672688E-01 7.47805518857312E-01
|
|
2.44263791065369E-01 7.47719318807313E-01 5.27347023860867E-01
|
|
5.04305265919314E-01 -2.57290275665184E-02 -1.06882049151731E-02
|
|
5.16043505074119E-01 2.35190456069525E-01 2.70323111553640E-01
|
|
7.53008894831582E-01 1.74439478070611E-02 2.30906739596555E-01
|
|
7.37317152963607E-01 2.57431398861058E-01 -3.36563432829729E-03
|
|
5.09767476273314E-01 -1.55573580994940E-02 5.18884662950938E-01
|
|
4.73391287279576E-01 2.26635461699746E-01 7.42945045999078E-01
|
|
7.77148475520840E-01 -5.57046644221759E-03 7.86332620579618E-01
|
|
7.59904518543509E-01 2.45576955699036E-01 5.08478744059146E-01
|
|
4.68024352484057E-01 4.88473901889595E-01 1.16771405193833E-02
|
|
4.56534630257217E-01 7.54350347899317E-01 2.67672260623841E-01
|
|
7.26540842649589E-01 5.07430981371648E-01 2.59823567522773E-01
|
|
7.57655998354486E-01 7.15469093991921E-01 2.19079917212973E-02
|
|
4.81414164903639E-01 5.02051957832086E-01 4.75527193796320E-01
|
|
5.01764980534493E-01 7.58754239606997E-01 7.58344234340070E-01
|
|
7.13191040015168E-01 4.80123400509729E-01 7.54451229668581E-01
|
|
7.66920477194646E-01 7.35000806978042E-01 5.13255667015358E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.11286E-01 4.53409E-02 (free atoms)
|
|
6.32997365225679E-02 -1.91758841394168E-03 8.79547971742881E-02
|
|
2.41888734835763E-02 5.24608323189330E-02 2.19116550641534E-02
|
|
2.15076886596393E-02 -5.61495901378671E-04 5.77975021538898E-04
|
|
-4.26201277514821E-04 1.31375095466756E-02 -4.70095843280566E-03
|
|
1.69743583728272E-02 -8.94046413520894E-02 2.78032059517557E-02
|
|
1.86316944388370E-02 -3.37695491245469E-02 1.81452813778134E-02
|
|
-5.01970855995193E-02 3.34233406967916E-02 4.50017234439451E-02
|
|
-1.64592044596200E-02 -6.82185522445524E-02 8.36789576537120E-03
|
|
-8.13211199084485E-03 -1.26819451901902E-02 -3.47656980927267E-03
|
|
-4.58820057813947E-02 -1.68273366748096E-02 -8.79528225119919E-02
|
|
-9.90829300805036E-02 -5.39515847786545E-02 5.25614564830761E-02
|
|
-1.04970580376554E-02 2.97345738414968E-02 3.27364452933177E-02
|
|
-2.98136410400699E-02 2.56555525919942E-02 1.13851662107664E-02
|
|
-1.77324347798747E-02 -3.16177559603676E-02 7.13036245427811E-02
|
|
-5.75627954399263E-02 -4.00087045781896E-02 -4.77499371393278E-03
|
|
5.35294375226982E-02 -1.85120726595168E-03 -6.95455819525747E-02
|
|
-1.05625301009186E-02 5.33819554928736E-02 5.55800360040828E-02
|
|
-4.49394888312400E-02 8.13474260674250E-03 -4.35371499192997E-02
|
|
1.94071381869485E-03 -8.27657578635651E-02 3.20377359426061E-02
|
|
-6.14025188496571E-03 4.39936798641269E-03 2.35654433728376E-04
|
|
2.27167997768022E-02 1.79137518717304E-02 -5.47273163918404E-02
|
|
7.14020679947379E-02 4.94220551913857E-02 1.67323967190022E-02
|
|
-9.96278355708190E-02 5.94104023064230E-03 -1.11286322443085E-01
|
|
-6.29576391222346E-02 2.56505332313363E-02 -2.57588482096299E-03
|
|
1.05339295116154E-01 6.38610883176460E-03 -3.35254526131837E-02
|
|
9.17421030784395E-02 4.20397778234662E-02 -4.03875655623968E-02
|
|
4.48710535500237E-02 -2.93143502251286E-02 -3.64705907703722E-04
|
|
-2.20631519026715E-02 7.13706230729101E-02 -3.81190951418464E-02
|
|
5.53802235728298E-02 1.23854313026539E-02 7.39107164440943E-02
|
|
3.51439958912579E-02 -5.06922414018666E-02 -2.29688243339451E-02
|
|
2.03000274451684E-02 3.53316406045828E-02 -1.40795906510699E-02
|
|
-6.48917033444815E-02 2.68138737328401E-02 -2.42229316664095E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-8.10869624854095E-01 2.45643075825929E-02 -1.12670095180263E+00
|
|
-3.09859469324613E-01 -6.72023262005532E-01 -2.80688301371805E-01
|
|
-2.75513491729979E-01 7.19276249666077E-03 -7.40386002591328E-03
|
|
5.45963836496485E-03 -1.68291497292915E-01 6.02192775242406E-02
|
|
-2.17441530755917E-01 1.14527345572027E+00 -3.56159068241990E-01
|
|
-2.38672005761501E-01 4.32587924285445E-01 -2.32441054449789E-01
|
|
6.43024666529842E-01 -4.28152994325901E-01 -5.76472077316937E-01
|
|
2.10842409127732E-01 8.73879654252716E-01 -1.07192744754405E-01
|
|
1.04172354602723E-01 1.62455717886337E-01 4.45348592567829E-02
|
|
5.87748494059667E-01 2.15558182804311E-01 1.12667565637862E+00
|
|
1.26925233433125E+00 6.91119801014564E-01 -6.73312257548205E-01
|
|
1.34467313462365E-01 -3.80899890909574E-01 -4.19353864207400E-01
|
|
3.81912741723296E-01 -3.28647628703446E-01 -1.45843979159918E-01
|
|
2.27152489530195E-01 4.05023453852309E-01 -9.13399430393026E-01
|
|
7.37379409585456E-01 5.12511505646609E-01 6.11676694754789E-02
|
|
-6.85712094665764E-01 2.37139650768410E-02 8.90878904812482E-01
|
|
1.35306010592767E-01 -6.83822849863711E-01 -7.11980261212301E-01
|
|
5.75674851928185E-01 -1.04206052792371E-01 5.57710890466229E-01
|
|
-2.48605440174810E-02 1.06022935823227E+00 -4.10403397424785E-01
|
|
7.86566266464108E-02 -5.63559039059466E-02 -3.01873329606050E-03
|
|
-2.91002205140837E-01 -2.29475161476867E-01 7.01056922979475E-01
|
|
-9.14660491012593E-01 -6.33096527001651E-01 -2.14342001970418E-01
|
|
1.27623257366219E+00 -7.61047253545279E-02 1.42557779049592E+00
|
|
8.06487357155825E-01 -3.28583330693418E-01 3.29970845565358E-02
|
|
-1.34939637043794E+00 -8.18060541349045E-02 4.29461047974883E-01
|
|
-1.17521634043481E+00 -5.38529553918603E-01 5.17364714854303E-01
|
|
-5.74798195975803E-01 3.75516826383897E-01 4.67188267768468E-03
|
|
2.82628975873222E-01 -9.14257681563978E-01 4.88305608767053E-01
|
|
-7.09420663967950E-01 -1.58657374986996E-01 -9.46796277648848E-01
|
|
-4.50194587367014E-01 6.49367612357911E-01 2.94230639717837E-01
|
|
-2.60043351572607E-01 -4.52598316144706E-01 1.80359556240205E-01
|
|
8.31262719842808E-01 -3.43485722517681E-01 3.10295754646705E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.47879E-03 4.30246E-04 (free atoms)
|
|
-3.66842632708146E-05 3.63287060816781E-04 -3.16715367284450E-04
|
|
-2.96646834419233E-04 -4.54733994987077E-04 -2.58815185465358E-04
|
|
-5.93318334671787E-05 -4.02344717084252E-04 5.35423068691171E-04
|
|
-5.44082224722380E-04 2.60849795915936E-04 -3.21873883686359E-05
|
|
5.57905668597409E-04 1.47878714015094E-03 -3.06215867945655E-04
|
|
6.02054572248149E-04 -1.55640572944099E-04 4.30879932576338E-04
|
|
-3.48326270308474E-04 1.30487331751959E-05 -1.36509139166089E-04
|
|
3.88008347586727E-05 2.17331307009643E-04 2.89243596041967E-04
|
|
3.38928466077944E-04 8.87531095750838E-04 -2.08832655682056E-05
|
|
2.87932946501346E-04 1.59797895905805E-04 3.05607867906752E-04
|
|
-1.78298759280986E-04 8.67201116918591E-04 -1.10262619951468E-04
|
|
1.12953440297260E-05 1.87247158857332E-04 -5.05360908280202E-04
|
|
-2.60581256659287E-04 -3.14170731082022E-04 -4.53105756882818E-04
|
|
-8.23813667831530E-05 -7.24166863250644E-04 -4.92319664828181E-04
|
|
6.06042799868144E-04 -1.37219093857055E-04 -7.34795844856615E-04
|
|
-8.61111121664417E-05 1.26990272261983E-04 5.57269996854238E-04
|
|
4.65566517495564E-04 -6.09403394562899E-04 1.98450273094724E-04
|
|
4.11092287804674E-04 -6.06561664636879E-04 1.50218195345068E-04
|
|
-1.32527788919224E-04 -4.33381039736384E-04 -3.70072938721485E-04
|
|
2.56588153333120E-04 -2.37064385104155E-04 6.10441987418594E-05
|
|
1.40124597000669E-04 -8.27081584137758E-06 5.04686122924528E-04
|
|
-2.96876732305831E-04 -5.20064164586703E-04 -1.92911696414766E-04
|
|
6.40428172349308E-04 2.57189047821322E-04 6.33055709629070E-04
|
|
5.57972768367847E-04 4.50323689814570E-04 -3.39230014614944E-04
|
|
-3.69167595445174E-04 -9.16035193131001E-05 -2.45149515029304E-04
|
|
-6.59117598525474E-04 -6.03467400451406E-04 2.56549336285553E-04
|
|
-5.66498780728472E-04 3.68828047050451E-04 2.41556974406528E-04
|
|
-5.03449075216878E-04 -4.17418898759352E-04 2.78222951424361E-04
|
|
-3.13076685420922E-05 1.98085454810720E-04 8.33338940009319E-04
|
|
8.84002623798131E-05 5.80465605254022E-04 -6.74048072921099E-04
|
|
-5.52593097202830E-04 9.01650405128030E-06 1.22983393647966E-04
|
|
8.48867151540415E-07 -7.10468669368007E-04 -2.09947311280167E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922536E-01
|
|
Total energy (etotal) [Ha]= -7.19300048573063E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.26464E-02
|
|
Relative = 5.92712E-04
|
|
|
|
--- Iteration: (41/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 41, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.883665283925 -7.188E+01 2.062E-07 6.504E-01
|
|
ETOT 2 -71.883531612903 1.337E-04 4.639E-09 7.115E-01
|
|
ETOT 3 -71.885228093073 -1.696E-03 3.358E-08 3.990E-04
|
|
|
|
At SCF step 3 vres2 = 3.99E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.98759236E-03 sigma(3 2)= -1.16310428E-05
|
|
sigma(2 2)= -3.79220704E-03 sigma(3 1)= -1.13560825E-05
|
|
sigma(3 3)= -3.79358405E-03 sigma(2 1)= -7.19614368E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 41, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.696E-03, res2: 3.990E-04, residm: 3.358E-08, diffor: null, }
|
|
etotal : -7.18852281E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.05849561E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.98759236E-03, -7.19614368E-05, -1.13560825E-05, ]
|
|
- [ -7.19614368E-05, -3.79220704E-03, -1.16310428E-05, ]
|
|
- [ -1.13560825E-05, -1.16310428E-05, -3.79358405E-03, ]
|
|
pressure_GPa: 1.1350E+02
|
|
xred :
|
|
- [ 6.8714E-03, -9.1920E-04, -2.6642E-02, Al]
|
|
- [ -9.9079E-03, 2.3785E-01, 2.1857E-01, Al]
|
|
- [ 2.4436E-01, 7.1077E-03, 2.5482E-01, Al]
|
|
- [ 2.4812E-01, 2.3678E-01, -1.3440E-03, Al]
|
|
- [ 1.1589E-02, 6.4656E-02, 4.9140E-01, Al]
|
|
- [ 5.1821E-03, 2.8059E-01, 7.5297E-01, Al]
|
|
- [ 2.5320E-01, -6.5574E-03, 7.2986E-01, Al]
|
|
- [ 2.5850E-01, 2.7627E-01, 4.9037E-01, Al]
|
|
- [ 1.2924E-02, 5.1500E-01, 3.0315E-03, Al]
|
|
- [ 2.3770E-02, 7.6995E-01, 2.9648E-01, Al]
|
|
- [ 2.5594E-01, 5.1980E-01, 2.3193E-01, Al]
|
|
- [ 2.4589E-01, 7.5069E-01, -2.2119E-02, Al]
|
|
- [ 1.0001E-02, 4.8343E-01, 4.7593E-01, Al]
|
|
- [ 3.9466E-03, 7.4916E-01, 7.2098E-01, Al]
|
|
- [ 2.8286E-01, 5.0556E-01, 7.4137E-01, Al]
|
|
- [ 2.4484E-01, 7.4874E-01, 5.3043E-01, Al]
|
|
- [ 5.0805E-01, -2.9572E-02, -7.6251E-03, Al]
|
|
- [ 5.1848E-01, 2.3016E-01, 2.7046E-01, Al]
|
|
- [ 7.5188E-01, 1.1796E-02, 2.2851E-01, Al]
|
|
- [ 7.3937E-01, 2.5544E-01, -2.8285E-03, Al]
|
|
- [ 5.1147E-01, -1.5173E-02, 5.2190E-01, Al]
|
|
- [ 4.7261E-01, 2.2345E-01, 7.4164E-01, Al]
|
|
- [ 7.8018E-01, -3.1935E-03, 7.8910E-01, Al]
|
|
- [ 7.6312E-01, 2.5001E-01, 5.0551E-01, Al]
|
|
- [ 4.6755E-01, 4.8791E-01, 8.7252E-03, Al]
|
|
- [ 4.5316E-01, 7.5016E-01, 2.6880E-01, Al]
|
|
- [ 7.2291E-01, 5.0989E-01, 2.6187E-01, Al]
|
|
- [ 7.5287E-01, 7.1370E-01, 2.3356E-02, Al]
|
|
- [ 4.8255E-01, 5.0414E-01, 4.8454E-01, Al]
|
|
- [ 5.0339E-01, 7.6244E-01, 7.5202E-01, Al]
|
|
- [ 7.0899E-01, 4.8116E-01, 7.5510E-01, Al]
|
|
- [ 7.6533E-01, 7.2960E-01, 5.1088E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.98347302E-02, -1.66982427E-02, 9.29898577E-02, ]
|
|
- [ 2.56298123E-02, 6.36731531E-02, 1.73219112E-02, ]
|
|
- [ 2.88105922E-02, 1.30878064E-02, -1.33969000E-02, ]
|
|
- [ 1.63861199E-02, 7.73987838E-03, 2.80343215E-03, ]
|
|
- [ 3.62269462E-04, -1.14034417E-01, 3.36889032E-02, ]
|
|
- [ 9.52330050E-04, -1.74289348E-02, 9.44312109E-03, ]
|
|
- [ -4.14833695E-02, 3.21826853E-02, 4.60319692E-02, ]
|
|
- [ -5.67037666E-04, -5.54233820E-02, -7.98762194E-03, ]
|
|
- [ -1.99701161E-02, -2.80111796E-02, -4.55870261E-03, ]
|
|
- [ -5.49321854E-02, -1.40304194E-02, -7.92890440E-02, ]
|
|
- [ -8.31306039E-02, -7.87465270E-02, 5.18939265E-02, ]
|
|
- [ -1.74363244E-03, 2.71191054E-02, 2.94795534E-02, ]
|
|
- [ -1.94708100E-02, 2.54316427E-02, 1.67007305E-02, ]
|
|
- [ -2.61612814E-02, -1.72103915E-02, 7.77855546E-02, ]
|
|
- [ -6.65921027E-02, -3.19029743E-02, 2.43246858E-02, ]
|
|
- [ 5.04139301E-02, -3.60251022E-04, -8.18817895E-02, ]
|
|
- [ -2.41089798E-02, 5.66046974E-02, 4.47867157E-02, ]
|
|
- [ -5.31738135E-02, 2.44523504E-02, -3.72643622E-02, ]
|
|
- [ 1.19814715E-02, -7.78987131E-02, 4.26543453E-02, ]
|
|
- [ -1.25952307E-02, 1.72181330E-02, -1.81404396E-03, ]
|
|
- [ 2.24121189E-02, 1.86982819E-02, -7.13198931E-02, ]
|
|
- [ 7.52905143E-02, 5.39929122E-02, 2.95070618E-02, ]
|
|
- [ -1.06206361E-01, -4.12138901E-03, -1.28298446E-01, ]
|
|
- [ -7.18887189E-02, 1.75344431E-02, 6.05712444E-03, ]
|
|
- [ 9.21560497E-02, 3.67319487E-03, -1.78764688E-02, ]
|
|
- [ 1.05273077E-01, 5.83608824E-02, -3.68454132E-02, ]
|
|
- [ 4.26939534E-02, -4.20625223E-02, -7.82261813E-03, ]
|
|
- [ -1.47168734E-02, 7.09617858E-02, -4.41889722E-02, ]
|
|
- [ 5.22355684E-02, -1.83820203E-03, 3.64694963E-02, ]
|
|
- [ 2.91506856E-02, -5.65964838E-02, -1.29766623E-03, ]
|
|
- [ 3.24908201E-02, 2.42557384E-02, -9.26601679E-03, ]
|
|
- [ -5.93329266E-02, 4.13773390E-02, -1.88304304E-02, ]
|
|
force_length_stats: {min: 1.83376627E-02, max: 1.66605126E-01, mean: 7.43114396E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.29898953
|
|
2 2.00000 1.30443429
|
|
3 2.00000 1.32150910
|
|
4 2.00000 1.24840654
|
|
5 2.00000 1.36983080
|
|
6 2.00000 1.21705501
|
|
7 2.00000 1.37541549
|
|
8 2.00000 1.36726868
|
|
9 2.00000 1.26799687
|
|
10 2.00000 1.24010403
|
|
11 2.00000 1.46434944
|
|
12 2.00000 1.24078816
|
|
13 2.00000 1.29471764
|
|
14 2.00000 1.23061288
|
|
15 2.00000 1.38613329
|
|
16 2.00000 1.40921470
|
|
17 2.00000 1.25643301
|
|
18 2.00000 1.39983160
|
|
19 2.00000 1.28593025
|
|
20 2.00000 1.27769801
|
|
21 2.00000 1.29766202
|
|
22 2.00000 1.37886944
|
|
23 2.00000 1.29946573
|
|
24 2.00000 1.30742541
|
|
25 2.00000 1.31860787
|
|
26 2.00000 1.26727903
|
|
27 2.00000 1.26183230
|
|
28 2.00000 1.25315357
|
|
29 2.00000 1.40187361
|
|
30 2.00000 1.36195270
|
|
31 2.00000 1.21470611
|
|
32 2.00000 1.23874639
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
8.80230284282861E-02 -1.17749226618366E-02 -3.41289408202282E-01
|
|
-1.26920386278439E-01 3.04686348815995E+00 2.79984502605205E+00
|
|
3.13022668178568E+00 9.10491998811587E-02 3.26418956438348E+00
|
|
3.17839796005398E+00 3.03314350228567E+00 -1.72166405099830E-02
|
|
1.48454836569974E-01 8.28248675247375E-01 6.29486353884065E+00
|
|
6.63832069608815E-02 3.59437581709348E+00 9.64560184542545E+00
|
|
3.24355056628755E+00 -8.40005358025303E-02 9.34949308930087E+00
|
|
3.31144501640402E+00 3.53906476080915E+00 6.28163624531117E+00
|
|
1.65556218679652E-01 6.59710311701273E+00 3.88330275935220E-02
|
|
3.04493703985203E-01 9.86306896488232E+00 3.79792275906683E+00
|
|
3.27860900396798E+00 6.65860336602825E+00 2.97105487260315E+00
|
|
3.14984140507226E+00 9.61629975418202E+00 -2.83347088666068E-01
|
|
1.28112908796511E-01 6.19271561901114E+00 6.09660214952065E+00
|
|
5.05561365232226E-02 9.59671848640746E+00 9.23575570069937E+00
|
|
3.62346856540862E+00 6.47619447429494E+00 9.49696771276826E+00
|
|
3.13639212583515E+00 9.59134107086707E+00 6.79480317538585E+00
|
|
6.50814615920614E+00 -3.78812051751301E-01 -9.76776124153762E-02
|
|
6.64169808623676E+00 2.94834166865255E+00 3.46454010432016E+00
|
|
9.63159991833242E+00 1.51107334748880E-01 2.92726244864658E+00
|
|
9.47132637085593E+00 3.27216566810316E+00 -3.62329826588708E-02
|
|
6.55196688712369E+00 -1.94360913260989E-01 6.68554446859933E+00
|
|
6.05407371437621E+00 2.86234165338099E+00 9.50040096018804E+00
|
|
9.99411704119432E+00 -4.09085509618418E-02 1.01083544404883E+01
|
|
9.77555406522803E+00 3.20261314108783E+00 6.47552815249014E+00
|
|
5.98933695652093E+00 6.25006568505955E+00 1.11769774304470E-01
|
|
5.80497829049613E+00 9.60956429005047E+00 3.44336697623744E+00
|
|
9.26049936920050E+00 6.53175100656808E+00 3.35461767444448E+00
|
|
9.64420837995151E+00 9.14243637707980E+00 2.99185086142703E-01
|
|
6.18140775371867E+00 6.45797597780774E+00 6.20699588343092E+00
|
|
6.44843473274457E+00 9.76681226367588E+00 9.63341836471237E+00
|
|
9.08218979714046E+00 6.16367787743659E+00 9.67287750983010E+00
|
|
9.80387149919368E+00 9.34621373462477E+00 6.54433318166672E+00
|
|
Reduced coordinates (xred)
|
|
6.87143079065465E-03 -9.19197709745247E-04 -2.66424206246903E-02
|
|
-9.90791461970643E-03 2.37850389395781E-01 2.18567137084470E-01
|
|
2.44358054784206E-01 7.10766587674931E-03 2.54815734924549E-01
|
|
2.48118498052614E-01 2.36779352247125E-01 -1.34400003981132E-03
|
|
1.15889802162353E-02 6.46564149295375E-02 4.91402305920426E-01
|
|
5.18213949733658E-03 2.80591398680209E-01 7.52974382937194E-01
|
|
2.53204571919403E-01 -6.55741887607574E-03 7.29858945300614E-01
|
|
2.58504685121313E-01 2.76273595691581E-01 4.90369730313128E-01
|
|
1.29239827228456E-02 5.14996340125896E-01 3.03146195109461E-03
|
|
2.37700003111010E-02 7.69950738866692E-01 2.96481089700768E-01
|
|
2.55941374236376E-01 5.19797296333197E-01 2.31932464684087E-01
|
|
2.45889258787842E-01 7.50686944120376E-01 -2.21192106687016E-02
|
|
1.00010077124521E-02 4.83428229431002E-01 4.75925226348216E-01
|
|
3.94661487300723E-03 7.49158351788248E-01 7.20980148376219E-01
|
|
2.82862495348058E-01 5.05557726330596E-01 7.41371406148966E-01
|
|
2.44839354085492E-01 7.48738569154338E-01 5.30429599952057E-01
|
|
5.08052003060589E-01 -2.95715887393678E-02 -7.62510635561095E-03
|
|
5.18477602360403E-01 2.30159380847194E-01 2.70455901976594E-01
|
|
7.51881336325716E-01 1.17960448672037E-02 2.28513852353363E-01
|
|
7.39369740113656E-01 2.55438381584946E-01 -2.82849201084081E-03
|
|
5.11472824912075E-01 -1.51725927604207E-02 5.21900426900806E-01
|
|
4.72605286055910E-01 2.23445874580873E-01 7.41639419218426E-01
|
|
7.80180877532734E-01 -3.19348563324292E-03 7.89098707298073E-01
|
|
7.63118974646997E-01 2.50008832247294E-01 5.05505710576904E-01
|
|
4.67551674982117E-01 4.87905205703322E-01 8.72519705733566E-03
|
|
4.53159897774874E-01 7.50161146764283E-01 2.68803042641486E-01
|
|
7.22911738423146E-01 5.09894692159882E-01 2.61874916037820E-01
|
|
7.52865603431031E-01 7.13695267531601E-01 2.33555883015381E-02
|
|
4.82545492093573E-01 5.04135517393266E-01 4.84543004171032E-01
|
|
5.03390689519482E-01 7.62436554541443E-01 7.52023291546633E-01
|
|
7.08992177762721E-01 4.81161426810038E-01 7.55103630743958E-01
|
|
7.65329547165783E-01 7.29602945716219E-01 5.10876907233936E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.28298E-01 4.71412E-02 (free atoms)
|
|
6.98347301724485E-02 -1.66982426695670E-02 9.29898576598315E-02
|
|
2.56298123111754E-02 6.36731531292098E-02 1.73219112146847E-02
|
|
2.88105921763402E-02 1.30878063662180E-02 -1.33969000242601E-02
|
|
1.63861198857447E-02 7.73987838444454E-03 2.80343215207651E-03
|
|
3.62269462341272E-04 -1.14034417259396E-01 3.36889032147314E-02
|
|
9.52330049732774E-04 -1.74289348257082E-02 9.44312108695531E-03
|
|
-4.14833695214921E-02 3.21826852912122E-02 4.60319692194211E-02
|
|
-5.67037665672827E-04 -5.54233819740113E-02 -7.98762194351550E-03
|
|
-1.99701160976201E-02 -2.80111796060809E-02 -4.55870260701083E-03
|
|
-5.49321853972019E-02 -1.40304193809912E-02 -7.92890439943762E-02
|
|
-8.31306038814417E-02 -7.87465270129224E-02 5.18939264629785E-02
|
|
-1.74363243608787E-03 2.71191054204790E-02 2.94795534190037E-02
|
|
-1.94708100338312E-02 2.54316427039634E-02 1.67007304818564E-02
|
|
-2.61612813778371E-02 -1.72103914866477E-02 7.77855545599638E-02
|
|
-6.65921027415321E-02 -3.19029743151317E-02 2.43246857982259E-02
|
|
5.04139300744656E-02 -3.60251021984196E-04 -8.18817895449451E-02
|
|
-2.41089797690669E-02 5.66046974315764E-02 4.47867157465024E-02
|
|
-5.31738134964047E-02 2.44523503883392E-02 -3.72643622113807E-02
|
|
1.19814714518844E-02 -7.78987131253488E-02 4.26543452880224E-02
|
|
-1.25952307206026E-02 1.72181329769157E-02 -1.81404396033552E-03
|
|
2.24121188725796E-02 1.86982819139302E-02 -7.13198931108880E-02
|
|
7.52905143017406E-02 5.39929121529803E-02 2.95070618494999E-02
|
|
-1.06206360981623E-01 -4.12138900846831E-03 -1.28298445741636E-01
|
|
-7.18887188545117E-02 1.75344430992582E-02 6.05712444069622E-03
|
|
9.21560497245637E-02 3.67319487095112E-03 -1.78764688381719E-02
|
|
1.05273076906278E-01 5.83608823931110E-02 -3.68454131852336E-02
|
|
4.26939534450421E-02 -4.20625222784459E-02 -7.82261812987469E-03
|
|
-1.47168733679700E-02 7.09617858205143E-02 -4.41889721816818E-02
|
|
5.22355684406622E-02 -1.83820203158198E-03 3.64694962749829E-02
|
|
2.91506855980911E-02 -5.65964837994990E-02 -1.29766622967173E-03
|
|
3.24908200519050E-02 2.42557384200806E-02 -9.26601678882966E-03
|
|
-5.93329265820990E-02 4.13773390326004E-02 -1.88304303776213E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-8.94582893509065E-01 2.13904488597153E-01 -1.19120007662244E+00
|
|
-3.28317895706156E-01 -8.15653091585177E-01 -2.21893682660111E-01
|
|
-3.69063685778918E-01 -1.67654799551253E-01 1.71614289310772E-01
|
|
-2.09906195736390E-01 -9.91478421047345E-02 -3.59119658681001E-02
|
|
-4.64067181259170E-03 1.46078088509286E+00 -4.31554850180709E-01
|
|
-1.21993479370768E-02 2.23264655117322E-01 -1.20966381123898E-01
|
|
5.31401963570314E-01 -4.12260198580428E-01 -5.89669525700784E-01
|
|
7.26375249726891E-03 7.09973523087085E-01 1.02321437096434E-01
|
|
2.55817187210513E-01 3.58823210753897E-01 5.83969803958088E-02
|
|
7.03681294938157E-01 1.79729672270497E-01 1.01569265356796E+00
|
|
1.06490303572127E+00 1.00874301103554E+00 -6.64761197990755E-01
|
|
2.23359315062856E-02 -3.47395740436336E-01 -3.77633079297438E-01
|
|
2.49421076533377E-01 -3.25779343037771E-01 -2.13936357472581E-01
|
|
3.35126014450093E-01 2.20465114943958E-01 -9.96432953913137E-01
|
|
8.53044836119027E-01 4.08677100976837E-01 -3.11599225075273E-01
|
|
-6.45802444253905E-01 4.61481559161755E-03 1.04890572407075E+00
|
|
3.08836030841747E-01 -7.25106174098494E-01 -5.73717828712696E-01
|
|
6.81156550888944E-01 -3.13234608474625E-01 4.77356479927787E-01
|
|
-1.53482649298639E-01 9.97882515135718E-01 -5.46402163139567E-01
|
|
1.61344905530919E-01 -2.20564283434291E-01 2.32379031318980E-02
|
|
-2.87099242757745E-01 -2.39524991317446E-01 9.13607830750475E-01
|
|
-9.64471488205297E-01 -6.91649204679678E-01 -3.77985462292094E-01
|
|
1.36050348417459E+00 5.27949931984790E-02 1.64350308995035E+00
|
|
9.20894488526296E-01 -2.24616216101498E-01 -7.75917640853185E-02
|
|
-1.18051899697166E+00 -4.70536262968839E-02 2.28997565816982E-01
|
|
-1.34854811516942E+00 -7.47602903455752E-01 4.71989742902843E-01
|
|
-5.46909543630990E-01 5.38820910386892E-01 1.00207738243695E-01
|
|
1.88523147843696E-01 -9.09020476360788E-01 5.66060733647344E-01
|
|
-6.69137631724883E-01 2.35473680245652E-02 -4.67174247282531E-01
|
|
-3.73420282511547E-01 7.25000957471582E-01 1.66231044020949E-02
|
|
-4.16207404864903E-01 -3.10716009161233E-01 1.18697675064908E-01
|
|
7.60054789516688E-01 -5.30043713007611E-01 2.41217813137328E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.39671E-03 4.30246E-04 (free atoms)
|
|
7.50654341705514E-05 3.92668649303426E-04 -1.60970261356589E-04
|
|
-2.65647582683443E-04 -3.84015527379863E-04 -2.19755165790963E-04
|
|
-2.48936627696196E-05 -4.39040074911750E-04 5.79291748535479E-04
|
|
-5.87427637053225E-04 3.10771333628612E-04 -5.12468774866962E-05
|
|
6.31196230406578E-04 1.39671035979550E-03 -2.70141528349929E-04
|
|
6.86953687277453E-04 -2.50475537413242E-04 4.96431692147681E-04
|
|
-4.73529913175323E-04 8.21530999245079E-05 -5.54479039928059E-05
|
|
-5.02105962813927E-06 7.84729800855438E-05 3.37850386758138E-04
|
|
3.48247187936072E-04 9.22982953018118E-04 -3.00158378877204E-05
|
|
2.15673051686420E-04 1.29648095489209E-04 1.31981753060955E-04
|
|
-4.01801426032678E-04 8.26306399870525E-04 -1.34971212452774E-05
|
|
-1.58736701995145E-05 2.58252547080971E-04 -4.59429884800977E-04
|
|
-3.43366990941357E-04 -2.76212527035646E-04 -4.56527535758374E-04
|
|
-1.13482071489815E-04 -8.42687331280386E-04 -3.80338794204176E-04
|
|
5.22974404407830E-04 -2.32018304182021E-04 -8.03413866264675E-04
|
|
1.84612225462768E-05 1.29894254370360E-04 4.57161623169557E-04
|
|
4.81267001583292E-04 -5.36369882745524E-04 3.28868771028919E-04
|
|
3.50955637093098E-04 -6.40156420829989E-04 6.04682451450953E-05
|
|
-1.43589326473395E-04 -6.26214801249460E-04 -3.32803015685830E-04
|
|
2.64009845066556E-04 -2.54776109585431E-04 6.72357275153774E-05
|
|
1.91368498852914E-04 3.03151021510496E-05 4.33865463372320E-04
|
|
-1.70546229413930E-04 -4.50364320170439E-04 -1.80834108295885E-04
|
|
4.81114535401292E-04 2.92607450758676E-04 4.59387160968469E-04
|
|
4.67101752651149E-04 5.30908678164014E-04 -3.70864705827749E-04
|
|
-1.65320965600026E-04 -7.78592405858126E-05 -3.37087697003561E-04
|
|
-5.16184981720242E-04 -5.68505312425606E-04 1.82662506524132E-04
|
|
-5.00996729804780E-04 3.38960394199075E-04 2.58045448420072E-04
|
|
-5.79551741927004E-04 -2.94599547467901E-04 2.20177401734847E-04
|
|
8.64116875152489E-05 2.49268052203596E-04 1.05817806471174E-03
|
|
1.68865859698946E-04 5.13535465079261E-04 -7.70899504274657E-04
|
|
-5.47853940514449E-04 9.48558040891205E-05 9.61115563060577E-05
|
|
-1.34578106866735E-04 -7.05016681948492E-04 -2.74443741172977E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922536E-01
|
|
Total energy (etotal) [Ha]= -7.18852280930732E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.47768E-02
|
|
Relative = 6.22698E-04
|
|
|
|
--- Iteration: (42/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 42, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.837064774019 -7.184E+01 1.353E-06 8.197E-01
|
|
ETOT 2 -71.836865834777 1.989E-04 7.043E-09 9.080E-01
|
|
ETOT 3 -71.839027937362 -2.162E-03 8.800E-08 5.336E-04
|
|
|
|
At SCF step 3 vres2 = 5.34E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.05452183E-03 sigma(3 2)= -1.95735727E-05
|
|
sigma(2 2)= -3.79821878E-03 sigma(3 1)= -3.41333869E-05
|
|
sigma(3 3)= -3.84009198E-03 sigma(2 1)= -1.11369644E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 42, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.162E-03, res2: 5.336E-04, residm: 8.800E-08, diffor: null, }
|
|
etotal : -7.18390279E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.06307756E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.05452183E-03, -1.11369644E-04, -3.41333869E-05, ]
|
|
- [ -1.11369644E-04, -3.79821878E-03, -1.95735727E-05, ]
|
|
- [ -3.41333869E-05, -1.95735727E-05, -3.84009198E-03, ]
|
|
pressure_GPa: 1.1467E+02
|
|
xred :
|
|
- [ 9.1674E-03, 2.0853E-03, -2.5741E-02, Al]
|
|
- [ -1.1515E-02, 2.3611E-01, 2.1719E-01, Al]
|
|
- [ 2.4480E-01, 3.6350E-03, 2.5946E-01, Al]
|
|
- [ 2.4346E-01, 2.3962E-01, -1.7677E-03, Al]
|
|
- [ 1.7029E-02, 7.3760E-02, 4.8992E-01, Al]
|
|
- [ 1.1113E-02, 2.7792E-01, 7.5744E-01, Al]
|
|
- [ 2.4814E-01, -5.0648E-03, 7.3052E-01, Al]
|
|
- [ 2.5831E-01, 2.7546E-01, 4.9314E-01, Al]
|
|
- [ 1.5451E-02, 5.2217E-01, 2.6766E-03, Al]
|
|
- [ 2.4300E-02, 7.7067E-01, 2.9556E-01, Al]
|
|
- [ 2.5039E-01, 5.2499E-01, 2.3310E-01, Al]
|
|
- [ 2.4564E-01, 7.5354E-01, -2.5216E-02, Al]
|
|
- [ 6.5554E-03, 4.8174E-01, 4.7247E-01, Al]
|
|
- [ 2.4214E-03, 7.4155E-01, 7.1966E-01, Al]
|
|
- [ 2.8568E-01, 5.0276E-01, 7.3499E-01, Al]
|
|
- [ 2.4626E-01, 7.4981E-01, 5.3235E-01, Al]
|
|
- [ 5.1161E-01, -3.2699E-02, -3.6731E-03, Al]
|
|
- [ 5.2018E-01, 2.2526E-01, 2.6999E-01, Al]
|
|
- [ 7.5089E-01, 4.5850E-03, 2.2669E-01, Al]
|
|
- [ 7.4133E-01, 2.5362E-01, -2.2923E-03, Al]
|
|
- [ 5.1363E-01, -1.4464E-02, 5.2392E-01, Al]
|
|
- [ 4.7300E-01, 2.2096E-01, 7.4074E-01, Al]
|
|
- [ 7.8165E-01, -7.5746E-04, 7.8993E-01, Al]
|
|
- [ 7.6534E-01, 2.5496E-01, 5.0247E-01, Al]
|
|
- [ 4.6855E-01, 4.8737E-01, 5.3268E-03, Al]
|
|
- [ 4.5131E-01, 7.4670E-01, 2.6940E-01, Al]
|
|
- [ 7.1978E-01, 5.1181E-01, 2.6391E-01, Al]
|
|
- [ 7.4758E-01, 7.1298E-01, 2.4163E-02, Al]
|
|
- [ 4.8458E-01, 5.0630E-01, 4.9463E-01, Al]
|
|
- [ 5.0558E-01, 7.6540E-01, 7.4535E-01, Al]
|
|
- [ 7.0510E-01, 4.8265E-01, 7.5564E-01, Al]
|
|
- [ 7.6269E-01, 7.2459E-01, 5.0807E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.06838023E-02, -3.13915449E-02, 8.95213270E-02, ]
|
|
- [ 2.42612290E-02, 7.00540383E-02, 1.56621602E-02, ]
|
|
- [ 3.53876984E-02, 2.48451853E-02, -2.52396066E-02, ]
|
|
- [ 3.64237143E-02, 5.63618605E-03, 1.13629155E-02, ]
|
|
- [ -2.44839702E-02, -1.33026722E-01, 3.80916601E-02, ]
|
|
- [ -1.91271634E-02, -1.35144884E-03, -2.60033436E-03, ]
|
|
- [ -2.65593644E-02, 2.81304166E-02, 4.16041589E-02, ]
|
|
- [ 1.97441070E-02, -3.83374094E-02, -2.38708058E-02, ]
|
|
- [ -3.39163162E-02, -4.16933548E-02, -6.86853982E-03, ]
|
|
- [ -6.33101294E-02, -1.07188300E-02, -6.81734869E-02, ]
|
|
- [ -5.88366474E-02, -9.73258765E-02, 4.56072928E-02, ]
|
|
- [ 9.03975529E-03, 2.17610848E-02, 2.70041180E-02, ]
|
|
- [ -6.20481663E-03, 2.57456122E-02, 2.29934770E-02, ]
|
|
- [ -3.06021682E-02, -4.40966208E-03, 7.70026232E-02, ]
|
|
- [ -7.97825434E-02, -2.04182715E-02, 5.95616479E-02, ]
|
|
- [ 4.05202982E-02, 2.82541624E-03, -8.74065492E-02, ]
|
|
- [ -3.77300160E-02, 5.75565200E-02, 2.80990847E-02, ]
|
|
- [ -5.64744883E-02, 3.63807458E-02, -3.19447915E-02, ]
|
|
- [ 2.26418076E-02, -6.50602360E-02, 5.31237829E-02, ]
|
|
- [ -1.84340308E-02, 2.66402878E-02, -3.01524294E-03, ]
|
|
- [ 1.88435999E-02, 2.20570782E-02, -8.55338972E-02, ]
|
|
- [ 7.51673924E-02, 5.50752849E-02, 4.07923277E-02, ]
|
|
- [ -1.00195859E-01, -1.28895309E-02, -1.33005304E-01, ]
|
|
- [ -7.74211415E-02, 4.54540227E-03, 1.41168062E-02, ]
|
|
- [ 7.12442673E-02, 2.48936713E-03, 1.27975807E-03, ]
|
|
- [ 1.14021101E-01, 6.55865795E-02, -3.27877129E-02, ]
|
|
- [ 3.88909912E-02, -5.46534690E-02, -1.89113232E-02, ]
|
|
- [ -4.65159152E-03, 6.46181494E-02, -4.86947470E-02, ]
|
|
- [ 5.03779677E-02, -1.48969033E-02, -1.00544465E-02, ]
|
|
- [ 2.05573480E-02, -5.85060673E-02, 2.62285199E-02, ]
|
|
- [ 4.76189537E-02, 1.38396048E-02, -3.05836372E-03, ]
|
|
- [ -4.76937870E-02, 5.68923675E-02, -1.08865081E-02, ]
|
|
force_length_stats: {min: 1.93503626E-02, max: 1.67020242E-01, mean: 7.73297168E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.35967592
|
|
2 2.00000 1.35176212
|
|
3 2.00000 1.30407498
|
|
4 2.00000 1.27596742
|
|
5 2.00000 1.37600793
|
|
6 2.00000 1.21747755
|
|
7 2.00000 1.35884202
|
|
8 2.00000 1.36922842
|
|
9 2.00000 1.29180367
|
|
10 2.00000 1.28344127
|
|
11 2.00000 1.47964034
|
|
12 2.00000 1.25398639
|
|
13 2.00000 1.31688129
|
|
14 2.00000 1.27113671
|
|
15 2.00000 1.42683029
|
|
16 2.00000 1.42842954
|
|
17 2.00000 1.29129715
|
|
18 2.00000 1.38878108
|
|
19 2.00000 1.18013590
|
|
20 2.00000 1.25985257
|
|
21 2.00000 1.36398385
|
|
22 2.00000 1.39095392
|
|
23 2.00000 1.28964944
|
|
24 2.00000 1.28432789
|
|
25 2.00000 1.29322640
|
|
26 2.00000 1.25715569
|
|
27 2.00000 1.30185447
|
|
28 2.00000 1.26451434
|
|
29 2.00000 1.41208124
|
|
30 2.00000 1.36759837
|
|
31 2.00000 1.18629796
|
|
32 2.00000 1.23593202
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.17434640898269E-01 2.67125385379531E-02 -3.29748190921043E-01
|
|
-1.47506538913602E-01 3.02452726403668E+00 2.78221417105207E+00
|
|
3.13586447660282E+00 4.65641817562868E-02 3.32367249234419E+00
|
|
3.11867907212126E+00 3.06954198134946E+00 -2.26446111882658E-02
|
|
2.18141872154239E-01 9.44871987265077E-01 6.27586019429565E+00
|
|
1.42359168685069E-01 3.56020991154392E+00 9.70283157413252E+00
|
|
3.17865913158949E+00 -6.48801960613975E-02 9.35796662536893E+00
|
|
3.30901040981588E+00 3.52860433628725E+00 6.31715853292478E+00
|
|
1.97922454772027E-01 6.68902242820201E+00 3.42869324459019E-02
|
|
3.11280394844043E-01 9.87225724494371E+00 3.78611655859104E+00
|
|
3.20748411360978E+00 6.72513935406702E+00 2.98606794274624E+00
|
|
3.14664079504262E+00 9.65287902370820E+00 -3.23018514575008E-01
|
|
8.39750668094528E-02 6.17111220381339E+00 6.05228046378409E+00
|
|
3.10177753916619E-02 9.49923806708781E+00 9.21878246516762E+00
|
|
3.65956864788804E+00 6.44032837070870E+00 9.41523630437244E+00
|
|
3.15463385105694E+00 9.60501444825873E+00 6.81936422082791E+00
|
|
6.55367348535492E+00 -4.18877897027711E-01 -4.70521106614216E-02
|
|
6.66347882110489E+00 2.88556179608198E+00 3.45858611796426E+00
|
|
9.61888100729748E+00 5.87343569700539E-02 2.90385117989652E+00
|
|
9.49639505112908E+00 3.24886134016950E+00 -2.93647251608193E-02
|
|
6.57962784616306E+00 -1.85284660438198E-01 6.71139953005626E+00
|
|
6.05912028122868E+00 2.83054066768688E+00 9.48892273253523E+00
|
|
1.00129456134164E+01 -9.70302671957105E-03 1.01189991056792E+01
|
|
9.80397097774493E+00 3.26603733392184E+00 6.43668504567522E+00
|
|
6.00211520549742E+00 6.24315822204404E+00 6.82367088340991E-02
|
|
5.78133818518648E+00 9.56518777041573E+00 3.45096156800566E+00
|
|
9.22042150498556E+00 6.55624059164913E+00 3.38066160209612E+00
|
|
9.57653389123162E+00 9.13325887480667E+00 3.09526752188293E-01
|
|
6.20752457068333E+00 6.48569820702768E+00 6.33618641504400E+00
|
|
6.47642202982420E+00 9.80471831980956E+00 9.54788802895104E+00
|
|
9.03230604744611E+00 6.18272078074086E+00 9.67975160431705E+00
|
|
9.77008014933834E+00 9.28200417735730E+00 6.50833328321075E+00
|
|
Reduced coordinates (xred)
|
|
9.16741927386955E-03 2.08528794207284E-03 -2.57414668946950E-02
|
|
-1.15149522961438E-02 2.36106734116837E-01 2.17190801799537E-01
|
|
2.44798163669229E-01 3.63498686622067E-03 2.59459210955830E-01
|
|
2.43456602039130E-01 2.39620763571386E-01 -1.76772921063746E-03
|
|
1.70290298324933E-02 7.37604986155407E-02 4.89918828594508E-01
|
|
1.11131279223317E-02 2.77924271002648E-01 7.57441965193795E-01
|
|
2.48138886150624E-01 -5.06480843570629E-03 7.30520423526068E-01
|
|
2.58314629962208E-01 2.75457012981050E-01 4.93142742617079E-01
|
|
1.54506209814229E-02 5.22171930382670E-01 2.67657552270897E-03
|
|
2.42997966310728E-02 7.70668012876168E-01 2.95559450319363E-01
|
|
2.50389079907087E-01 5.24991362534506E-01 2.33104445179254E-01
|
|
2.45639406326512E-01 7.53542468673552E-01 -2.52161213563628E-02
|
|
6.55543066428203E-03 4.81741780157174E-01 4.72465297719289E-01
|
|
2.42137200559422E-03 7.41548639116925E-01 7.19655149505669E-01
|
|
2.85680612637630E-01 5.02757874372264E-01 7.34991124463110E-01
|
|
2.46263376351049E-01 7.49805967857824E-01 5.32346933710219E-01
|
|
5.11606048817715E-01 -3.26992893854576E-02 -3.67307655436547E-03
|
|
5.20177893919195E-01 2.25258532090709E-01 2.69991109911339E-01
|
|
7.50888447095822E-01 4.58503957611662E-03 2.26686274777246E-01
|
|
7.41326701883613E-01 2.53619152238056E-01 -2.29232827172672E-03
|
|
5.13632150364017E-01 -1.44640640466978E-02 5.23918776741316E-01
|
|
4.72999241313714E-01 2.20963362036446E-01 7.40743382711571E-01
|
|
7.81650711429851E-01 -7.57457199029746E-04 7.89929672574489E-01
|
|
7.65337312860650E-01 2.54959979228871E-01 5.02473461801344E-01
|
|
4.68549196369822E-01 4.87365981424203E-01 5.32683129071812E-03
|
|
4.51314456298711E-01 7.46696937581244E-01 2.69395906948139E-01
|
|
7.19783099530488E-01 5.11806447435529E-01 2.63908009531313E-01
|
|
7.47582661298331E-01 7.12978834879521E-01 2.41629002488910E-02
|
|
4.84584275619307E-01 5.06299625841349E-01 4.94628135444496E-01
|
|
5.05575490228275E-01 7.65395653380918E-01 7.45346450347466E-01
|
|
7.05098052103521E-01 4.82647992251433E-01 7.55640250141846E-01
|
|
7.62691658808614E-01 7.24590490035698E-01 5.08066610711221E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33027E-01 4.85858E-02 (free atoms)
|
|
6.06838023163718E-02 -3.13915448684482E-02 8.95213270402846E-02
|
|
2.42612290190943E-02 7.00540383347262E-02 1.56621601588892E-02
|
|
3.53876984128414E-02 2.48451852760410E-02 -2.52396065595358E-02
|
|
3.64237143087756E-02 5.63618605137972E-03 1.13629154947569E-02
|
|
-2.44839702465547E-02 -1.33026722285387E-01 3.80916600972181E-02
|
|
-1.91271633886173E-02 -1.35144884119548E-03 -2.60033435750634E-03
|
|
-2.65593644260405E-02 2.81304165801315E-02 4.16041588521184E-02
|
|
1.97441070055113E-02 -3.83374093503518E-02 -2.38708057552726E-02
|
|
-3.39163162439361E-02 -4.16933547519536E-02 -6.86853982207159E-03
|
|
-6.33101293648077E-02 -1.07188300393322E-02 -6.81734868899218E-02
|
|
-5.88366473708044E-02 -9.73258765412877E-02 4.56072928334605E-02
|
|
9.03975528610310E-03 2.17610847917608E-02 2.70041180238196E-02
|
|
-6.20481662935334E-03 2.57456121952742E-02 2.29934770203653E-02
|
|
-3.06021681841287E-02 -4.40966208372910E-03 7.70026232319331E-02
|
|
-7.97825433698832E-02 -2.04182714846666E-02 5.95616479185909E-02
|
|
4.05202981884555E-02 2.82541624071212E-03 -8.74065491927625E-02
|
|
-3.77300160496956E-02 5.75565200368278E-02 2.80990846627721E-02
|
|
-5.64744883179438E-02 3.63807457671803E-02 -3.19447914607115E-02
|
|
2.26418076033502E-02 -6.50602360004566E-02 5.31237828516075E-02
|
|
-1.84340308313529E-02 2.66402878140127E-02 -3.01524293851513E-03
|
|
1.88435998656182E-02 2.20570782163813E-02 -8.55338971804351E-02
|
|
7.51673923799531E-02 5.50752849337212E-02 4.07923276504961E-02
|
|
-1.00195858880239E-01 -1.28895309392224E-02 -1.33005304404603E-01
|
|
-7.74211415244863E-02 4.54540227214420E-03 1.41168061833274E-02
|
|
7.12442673220598E-02 2.48936712753908E-03 1.27975807387969E-03
|
|
1.14021100963821E-01 6.55865794575617E-02 -3.27877128952305E-02
|
|
3.88909911871341E-02 -5.46534690414886E-02 -1.89113232122357E-02
|
|
-4.65159151894234E-03 6.46181494224724E-02 -4.86947470162020E-02
|
|
5.03779677062239E-02 -1.48969033091225E-02 -1.00544464533435E-02
|
|
2.05573480415160E-02 -5.85060672569872E-02 2.62285198558919E-02
|
|
4.76189537300288E-02 1.38396047888254E-02 -3.05836371611059E-03
|
|
-4.76937869900721E-02 5.68923674869371E-02 -1.08865080949539E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-7.77359507672723E-01 4.02125689764822E-01 -1.14676819938605E+00
|
|
-3.10786343734598E-01 -8.97392231067843E-01 -2.00632271635371E-01
|
|
-4.53316416668498E-01 -3.18266823386085E-01 3.23319360027653E-01
|
|
-4.66587780295415E-01 -7.21995433181742E-02 -1.45558947487836E-01
|
|
3.13639658858366E-01 1.70407231247581E+00 -4.87954165845364E-01
|
|
2.45018963008187E-01 1.73120596557142E-02 3.33102831196563E-02
|
|
3.40225458297579E-01 -3.60350636391485E-01 -5.32949274895636E-01
|
|
-2.52922010740600E-01 4.91102213778006E-01 3.05785021725043E-01
|
|
4.34468011084821E-01 5.34091874372526E-01 8.79859951207370E-02
|
|
8.11002757163186E-01 1.37308212803845E-01 8.73302367059899E-01
|
|
7.53697452820004E-01 1.24674447849390E+00 -5.84229421196629E-01
|
|
-1.15799265214981E-01 -2.78759496182456E-01 -3.45922751885130E-01
|
|
7.94837010220163E-02 -3.29801292221462E-01 -2.94546440630879E-01
|
|
3.92013774438688E-01 5.64877712925698E-02 -9.86403603601063E-01
|
|
1.02201438056820E+00 2.61558057718579E-01 -7.62984709837150E-01
|
|
-5.19065019794115E-01 -3.61935820435223E-02 1.11967789515929E+00
|
|
4.83321505596601E-01 -7.37299021671764E-01 -3.59949274530111E-01
|
|
7.23438195352861E-01 -4.66037353277580E-01 4.09212778611715E-01
|
|
-2.90041555398916E-01 8.33421623165849E-01 -6.80515658329091E-01
|
|
2.36139934949631E-01 -3.41262086897503E-01 3.86252620423788E-02
|
|
-2.41386514278570E-01 -2.82551171951844E-01 1.09568922288137E+00
|
|
-9.62894296387199E-01 -7.05514400000969E-01 -5.22549717202856E-01
|
|
1.28350895225586E+00 1.65114891331439E-01 1.70379794942296E+00
|
|
9.91764822928669E-01 -5.82266031061672E-02 -1.80836287208425E-01
|
|
-9.12639064395587E-01 -3.18887929037756E-02 -1.63937009263988E-02
|
|
-1.46061030334655E+00 -8.40164082851366E-01 4.20010602187902E-01
|
|
-4.98193597107188E-01 7.00110938421469E-01 2.42254050348740E-01
|
|
5.95868873576513E-02 -8.27758494101872E-01 6.23779709277548E-01
|
|
-6.45341766316729E-01 1.90829331389859E-01 1.28797459067330E-01
|
|
-2.63339628411820E-01 7.49462721562006E-01 -3.35987339353976E-01
|
|
-6.09998797281669E-01 -1.77285337344854E-01 3.91776392033767E-02
|
|
6.10957411342824E-01 -7.28791227507664E-01 1.39456168696359E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.25786E-03 4.30246E-04 (free atoms)
|
|
2.18087103019248E-04 3.94061979121258E-04 1.96306863291208E-05
|
|
-2.27565827662535E-04 -2.82973554644479E-04 -1.90243012858310E-04
|
|
2.62951066252459E-05 -4.49222489491992E-04 5.96549709417853E-04
|
|
-6.01868369426721E-04 3.49012192444155E-04 -5.60263318480542E-05
|
|
6.82740179963173E-04 1.25785748635405E-03 -2.20153858856535E-04
|
|
7.43793824607085E-04 -3.17385095797810E-04 5.51497086252836E-04
|
|
-5.94384071786141E-04 1.55066574329751E-04 3.67761912503382E-05
|
|
-2.32949774804907E-05 -4.68094874929436E-05 3.56237419619234E-04
|
|
3.37348790004941E-04 9.29200800599969E-04 -3.99791277458107E-05
|
|
1.21760787112638E-04 1.04175394735064E-04 -3.60043924477055E-05
|
|
-6.13610829455148E-04 7.31396346362765E-04 9.49854988398461E-05
|
|
-2.96206258994419E-05 3.31298499576673E-04 -4.18519402050965E-04
|
|
-4.13081500007854E-04 -2.37338243910531E-04 -4.51254238670940E-04
|
|
-1.65218756533966E-04 -9.38242889103805E-04 -2.44593140263989E-04
|
|
4.20828252956629E-04 -3.19497520487717E-04 -8.25627498436511E-04
|
|
1.28122405917904E-04 1.34394981317129E-04 3.23091129806792E-04
|
|
4.70521503701540E-04 -4.49660114907981E-04 4.51221294731551E-04
|
|
2.66971268174686E-04 -6.39984176270731E-04 -2.08942648566554E-05
|
|
-1.36724042186346E-04 -8.27155061577255E-04 -2.72377148728681E-04
|
|
2.58399309777946E-04 -2.45752660194558E-04 6.91498536401290E-05
|
|
2.48610001865699E-04 7.01684221573170E-05 3.25155645381110E-04
|
|
-2.62361156435930E-05 -3.66017992070352E-04 -1.42184337642769E-04
|
|
2.91357231426426E-04 3.10035003866432E-04 2.33348475310045E-04
|
|
3.50840046674954E-04 6.04082224656904E-04 -3.86848497712526E-04
|
|
3.25950381403753E-05 -7.14035472955042E-05 -4.08756317791813E-04
|
|
-3.37583675920943E-04 -4.93681182323476E-04 1.11493887992738E-04
|
|
-4.35790625662320E-04 2.82352222206706E-04 2.63160254522091E-04
|
|
-6.48578660759034E-04 -1.61314444967197E-04 1.45805951927750E-04
|
|
2.03486020902010E-04 2.73594387590137E-04 1.22971492481781E-03
|
|
2.45033264039901E-04 4.28480607394226E-04 -8.37102965958743E-04
|
|
-5.21653146617262E-04 1.62278081019414E-04 7.67000566789377E-05
|
|
-2.71578909868604E-04 -6.71016743195619E-04 -3.33953530648177E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.18390279373622E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.62002E-02
|
|
Relative = 6.42900E-04
|
|
|
|
--- Iteration: (43/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 43, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.787768461575 -7.179E+01 1.389E-06 9.798E-01
|
|
ETOT 2 -71.787465277254 3.032E-04 3.228E-09 1.117E+00
|
|
ETOT 3 -71.790130629820 -2.665E-03 4.483E-09 5.386E-04
|
|
|
|
At SCF step 3 vres2 = 5.39E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.11740119E-03 sigma(3 2)= -3.09869184E-05
|
|
sigma(2 2)= -3.80140514E-03 sigma(3 1)= -5.42170347E-05
|
|
sigma(3 3)= -3.90388884E-03 sigma(2 1)= -1.44657471E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 43, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.665E-03, res2: 5.386E-04, residm: 4.483E-09, diffor: null, }
|
|
etotal : -7.17901306E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.06939884E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.11740119E-03, -1.44657471E-04, -5.42170347E-05, ]
|
|
- [ -1.44657471E-04, -3.80140514E-03, -3.09869184E-05, ]
|
|
- [ -5.42170347E-05, -3.09869184E-05, -3.90388884E-03, ]
|
|
pressure_GPa: 1.1595E+02
|
|
xred :
|
|
- [ 1.2576E-02, 4.7462E-03, -2.3337E-02, Al]
|
|
- [ -1.2817E-02, 2.3540E-01, 2.1599E-01, Al]
|
|
- [ 2.4584E-01, 3.7370E-04, 2.6395E-01, Al]
|
|
- [ 2.3913E-01, 2.4271E-01, -2.0304E-03, Al]
|
|
- [ 2.2372E-02, 8.1208E-02, 4.8897E-01, Al]
|
|
- [ 1.7062E-02, 2.7509E-01, 7.6211E-01, Al]
|
|
- [ 2.4236E-01, -3.0328E-03, 7.3189E-01, Al]
|
|
- [ 2.5843E-01, 2.7397E-01, 4.9568E-01, Al]
|
|
- [ 1.7566E-02, 5.2907E-01, 2.1905E-03, Al]
|
|
- [ 2.3831E-02, 7.7125E-01, 2.9348E-01, Al]
|
|
- [ 2.4357E-01, 5.2889E-01, 2.3508E-01, Al]
|
|
- [ 2.4552E-01, 7.5691E-01, -2.8046E-02, Al]
|
|
- [ 2.8185E-03, 4.8038E-01, 4.6919E-01, Al]
|
|
- [ 3.1480E-04, 7.3345E-01, 7.1951E-01, Al]
|
|
- [ 2.8736E-01, 4.9947E-01, 7.2923E-01, Al]
|
|
- [ 2.4842E-01, 7.5098E-01, 5.3295E-01, Al]
|
|
- [ 5.1474E-01, -3.5065E-02, 9.5386E-04, Al]
|
|
- [ 5.2106E-01, 2.2068E-01, 2.6898E-01, Al]
|
|
- [ 7.5021E-01, -4.0814E-03, 2.2562E-01, Al]
|
|
- [ 7.4309E-01, 2.5213E-01, -1.7755E-03, Al]
|
|
- [ 5.1622E-01, -1.3358E-02, 5.2466E-01, Al]
|
|
- [ 4.7464E-01, 2.1924E-01, 7.4046E-01, Al]
|
|
- [ 7.8157E-01, 1.6040E-03, 7.8865E-01, Al]
|
|
- [ 7.6642E-01, 2.6026E-01, 4.9950E-01, Al]
|
|
- [ 4.7076E-01, 4.8684E-01, 1.7613E-03, Al]
|
|
- [ 4.5122E-01, 7.4411E-01, 2.6949E-01, Al]
|
|
- [ 7.1711E-01, 5.1294E-01, 2.6575E-01, Al]
|
|
- [ 7.4193E-01, 7.1327E-01, 2.4224E-02, Al]
|
|
- [ 4.8755E-01, 5.0834E-01, 5.0511E-01, Al]
|
|
- [ 5.0821E-01, 7.6757E-01, 7.3873E-01, Al]
|
|
- [ 7.0176E-01, 4.8444E-01, 7.5616E-01, Al]
|
|
- [ 7.5913E-01, 7.2022E-01, 5.0492E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.62310841E-02, -4.57176874E-02, 7.82250581E-02, ]
|
|
- [ 2.08513883E-02, 7.22251277E-02, 1.79038515E-02, ]
|
|
- [ 3.98461416E-02, 3.35334859E-02, -3.46233362E-02, ]
|
|
- [ 5.95085917E-02, 6.35497925E-03, 2.17797009E-02, ]
|
|
- [ -5.61782091E-02, -1.46145338E-01, 3.97893906E-02, ]
|
|
- [ -4.19279119E-02, 1.41674723E-02, -1.80627051E-02, ]
|
|
- [ -6.48843970E-03, 2.07338343E-02, 3.22573955E-02, ]
|
|
- [ 4.23079799E-02, -1.90630488E-02, -3.81512730E-02, ]
|
|
- [ -4.82197523E-02, -5.33113325E-02, -9.28898717E-03, ]
|
|
- [ -6.95367541E-02, -6.92236577E-03, -5.59439113E-02, ]
|
|
- [ -2.72164889E-02, -1.06181209E-01, 3.67823329E-02, ]
|
|
- [ 1.99125781E-02, 1.33888931E-02, 2.60672815E-02, ]
|
|
- [ 8.75183531E-03, 2.74903607E-02, 3.05483141E-02, ]
|
|
- [ -2.97198284E-02, 6.81908588E-03, 6.86068797E-02, ]
|
|
- [ -9.66022124E-02, -6.01049758E-03, 9.56090943E-02, ]
|
|
- [ 2.43494668E-02, 6.10537502E-03, -8.47215543E-02, ]
|
|
- [ -5.11257295E-02, 5.83352197E-02, 7.30273970E-03, ]
|
|
- [ -5.48341976E-02, 4.40863765E-02, -2.81694869E-02, ]
|
|
- [ 3.22901174E-02, -4.46141277E-02, 6.31067761E-02, ]
|
|
- [ -2.32231187E-02, 3.16844777E-02, -3.79044353E-03, ]
|
|
- [ 1.29357791E-02, 2.65495364E-02, -9.51309496E-02, ]
|
|
- [ 7.09991288E-02, 5.25017715E-02, 4.90709569E-02, ]
|
|
- [ -8.21787722E-02, -1.92591046E-02, -1.24901020E-01, ]
|
|
- [ -7.96464882E-02, -1.26758520E-02, 2.17269786E-02, ]
|
|
- [ 4.67341217E-02, 2.39696581E-03, 2.04243483E-02, ]
|
|
- [ 1.14892780E-01, 6.17193477E-02, -2.91835731E-02, ]
|
|
- [ 3.44131041E-02, -6.53887914E-02, -3.40237765E-02, ]
|
|
- [ 7.89267518E-03, 5.23838400E-02, -5.17317698E-02, ]
|
|
- [ 4.81571058E-02, -2.66949349E-02, -6.17011695E-02, ]
|
|
- [ 1.05257990E-02, -5.60370640E-02, 5.64438957E-02, ]
|
|
- [ 6.64192171E-02, 4.83546411E-03, 4.69573873E-03, ]
|
|
- [ -3.01209912E-02, 7.27097404E-02, -9.16777531E-04, ]
|
|
force_length_stats: {min: 3.54298799E-02, max: 1.61547661E-01, mean: 8.20084021E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.36150703
|
|
2 2.00000 1.35431536
|
|
3 2.00000 1.27891612
|
|
4 2.00000 1.30166189
|
|
5 2.00000 1.41095415
|
|
6 2.00000 1.31740470
|
|
7 2.00000 1.34607822
|
|
8 2.00000 1.36528537
|
|
9 2.00000 1.29649763
|
|
10 2.00000 1.31068835
|
|
11 2.00000 1.37338055
|
|
12 2.00000 1.27193706
|
|
13 2.00000 1.34252680
|
|
14 2.00000 1.30519246
|
|
15 2.00000 1.45378752
|
|
16 2.00000 1.40557556
|
|
17 2.00000 1.31309555
|
|
18 2.00000 1.38954543
|
|
19 2.00000 1.14242439
|
|
20 2.00000 1.28625122
|
|
21 2.00000 1.38751052
|
|
22 2.00000 1.38480003
|
|
23 2.00000 1.27741257
|
|
24 2.00000 1.33575627
|
|
25 2.00000 1.31117619
|
|
26 2.00000 1.31255329
|
|
27 2.00000 1.34145351
|
|
28 2.00000 1.21245593
|
|
29 2.00000 1.46983568
|
|
30 2.00000 1.38213946
|
|
31 2.00000 1.24301480
|
|
32 2.00000 1.27418023
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
1.61096908352503E-01 6.07985317300376E-02 -2.98945788610775E-01
|
|
-1.64184366205459E-01 3.01552868951615E+00 2.76686626879827E+00
|
|
3.14917569142433E+00 4.78707907594462E-03 3.38119501554362E+00
|
|
3.06323412983181E+00 3.10912620120036E+00 -2.60090234703626E-02
|
|
2.86590102621262E-01 1.04027283939024E+00 6.26372982096522E+00
|
|
2.18558535353283E-01 3.52387309222316E+00 9.76268584115829E+00
|
|
3.10465338225000E+00 -3.88504008870775E-02 9.37556362060064E+00
|
|
3.31054844088961E+00 3.50959012519082E+00 6.34967985756832E+00
|
|
2.25023427432185E-01 6.77735263034093E+00 2.80605455755368E-02
|
|
3.05272276678414E-01 9.87972394287180E+00 3.75947543564143E+00
|
|
3.12018559080270E+00 6.77510919071456E+00 3.01139894367408E+00
|
|
3.14514366346144E+00 9.69600844220320E+00 -3.59266661270500E-01
|
|
3.61051159353721E-02 6.15366963860424E+00 6.01029052306617E+00
|
|
4.03264717124107E-03 9.39544850690988E+00 9.21688900628403E+00
|
|
3.68106859590045E+00 6.39823090554499E+00 9.34137459668753E+00
|
|
3.18231385931113E+00 9.62003188605987E+00 6.82710089109924E+00
|
|
6.59387016002922E+00 -4.49186565894039E-01 1.22189346635598E-02
|
|
6.67471608930680E+00 2.82687762210117E+00 3.44565743882335E+00
|
|
9.61016868981830E+00 -5.22821945725434E-02 2.89019615414528E+00
|
|
9.51901555495995E+00 3.22980989809848E+00 -2.27438230681821E-02
|
|
6.61273875215054E+00 -1.71117924435690E-01 6.72089135213493E+00
|
|
6.08008280190041E+00 2.80843783936935E+00 9.48529551433832E+00
|
|
1.00119722202822E+01 2.05471643582694E-02 1.01025639008171E+01
|
|
9.81785402059716E+00 3.33391519530705E+00 6.39863012981114E+00
|
|
6.03042094676720E+00 6.23638654973500E+00 2.25619765831125E-02
|
|
5.78010992938034E+00 9.53200046239789E+00 3.45215551260704E+00
|
|
9.18621722532979E+00 6.57071536184429E+00 3.40421200643052E+00
|
|
9.50414855241653E+00 9.13701604457144E+00 3.10310629884449E-01
|
|
6.24556591364622E+00 6.51185484899018E+00 6.47043110993369E+00
|
|
6.51023382944139E+00 9.83255020668278E+00 9.46308309024026E+00
|
|
8.98956915014468E+00 6.20569598691684E+00 9.68636969598268E+00
|
|
9.72449816261945E+00 9.22607820384096E+00 6.46807748336250E+00
|
|
Reduced coordinates (xred)
|
|
1.25758710657691E-02 4.74617734036203E-03 -2.33369077760168E-02
|
|
-1.28168904141655E-02 2.35404269283072E-01 2.15992682966297E-01
|
|
2.45837290509315E-01 3.73698600776317E-04 2.63949649925341E-01
|
|
2.39128347371726E-01 2.42710866604244E-01 -2.03036873304938E-03
|
|
2.23723733506059E-02 8.12078719274189E-02 4.88971882979330E-01
|
|
1.70615562336676E-02 2.75087673085337E-01 7.62114429442489E-01
|
|
2.42361700409836E-01 -3.03281818009973E-03 7.31894115581627E-01
|
|
2.58434694839158E-01 2.73972687368526E-01 4.95681487710252E-01
|
|
1.75662316496632E-02 5.29067340385708E-01 2.19051878029171E-03
|
|
2.38307788195483E-02 7.71250893276487E-01 2.93479737364670E-01
|
|
2.43574206932295E-01 5.28892208486695E-01 2.35081884752075E-01
|
|
2.45522534228059E-01 7.56909324137643E-01 -2.80457971327479E-02
|
|
2.81851022134053E-03 4.80380143528824E-01 4.69187394462620E-01
|
|
3.14804619144502E-04 7.33446409594839E-01 7.19507338507731E-01
|
|
2.87358984847810E-01 4.99471577325916E-01 7.29225183191844E-01
|
|
2.48424188861134E-01 7.50978289309904E-01 5.32950889234913E-01
|
|
5.14743962531555E-01 -3.50653056904012E-02 9.53859068193586E-04
|
|
5.21055120164465E-01 2.20677410000092E-01 2.68981845341401E-01
|
|
7.50208328635308E-01 -4.08135789012829E-03 2.25620308676447E-01
|
|
7.43092549177202E-01 2.52131920226267E-01 -1.77547408807042E-03
|
|
5.16216920542587E-01 -1.33581517904520E-02 5.24659746458621E-01
|
|
4.74635659789259E-01 2.19237926570597E-01 7.40460227504943E-01
|
|
7.81574724456069E-01 1.60399409510300E-03 7.88646674536857E-01
|
|
7.66421078891269E-01 2.60258797447857E-01 4.99502742374016E-01
|
|
4.70758856109852E-01 4.86837357512490E-01 1.76127842178865E-03
|
|
4.51218573722119E-01 7.44106203153622E-01 2.69489111054414E-01
|
|
7.17112976216221E-01 5.12936406076837E-01 2.65746448589423E-01
|
|
7.41931971304959E-01 7.13272134626966E-01 2.42240928871545E-02
|
|
4.87553935491508E-01 5.08341518266212E-01 5.05107814983114E-01
|
|
5.08214974975909E-01 7.67568322145416E-01 7.38726236552713E-01
|
|
7.01761838418789E-01 4.84441529033321E-01 7.56156884932294E-01
|
|
7.59133346028060E-01 7.20224684140590E-01 5.04924081449063E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46145E-01 5.05475E-02 (free atoms)
|
|
3.62310840855241E-02 -4.57176874040930E-02 7.82250580913737E-02
|
|
2.08513883294437E-02 7.22251276913708E-02 1.79038514913189E-02
|
|
3.98461415522145E-02 3.35334859078146E-02 -3.46233362388360E-02
|
|
5.95085917108806E-02 6.35497924535298E-03 2.17797008702296E-02
|
|
-5.61782090627734E-02 -1.46145338091664E-01 3.97893905730207E-02
|
|
-4.19279118716819E-02 1.41674722794300E-02 -1.80627050852174E-02
|
|
-6.48843969891496E-03 2.07338342618784E-02 3.22573955237175E-02
|
|
4.23079799101641E-02 -1.90630488164890E-02 -3.81512730107056E-02
|
|
-4.82197523297036E-02 -5.33113325224006E-02 -9.28898716863478E-03
|
|
-6.95367540592282E-02 -6.92236576817578E-03 -5.59439112591490E-02
|
|
-2.72164889026284E-02 -1.06181209090814E-01 3.67823329259058E-02
|
|
1.99125781317067E-02 1.33888930891880E-02 2.60672814560147E-02
|
|
8.75183531235606E-03 2.74903607163099E-02 3.05483140727062E-02
|
|
-2.97198284100477E-02 6.81908588226407E-03 6.86068796834759E-02
|
|
-9.66022124216384E-02 -6.01049757562297E-03 9.56090942974960E-02
|
|
2.43494667952425E-02 6.10537502058765E-03 -8.47215542911874E-02
|
|
-5.11257294926349E-02 5.83352197102001E-02 7.30273969600441E-03
|
|
-5.48341976465060E-02 4.40863764624419E-02 -2.81694868555545E-02
|
|
3.22901173876536E-02 -4.46141276863675E-02 6.31067760651185E-02
|
|
-2.32231186540495E-02 3.16844777035081E-02 -3.79044353080350E-03
|
|
1.29357791050804E-02 2.65495363944061E-02 -9.51309495846842E-02
|
|
7.09991288054313E-02 5.25017715362057E-02 4.90709569462211E-02
|
|
-8.21787722453013E-02 -1.92591045899641E-02 -1.24901019523249E-01
|
|
-7.96464881777709E-02 -1.26758520272224E-02 2.17269786392828E-02
|
|
4.67341216967508E-02 2.39696581066629E-03 2.04243482931899E-02
|
|
1.14892780126003E-01 6.17193476721546E-02 -2.91835731489085E-02
|
|
3.44131041201056E-02 -6.53887914365080E-02 -3.40237764837334E-02
|
|
7.89267518049113E-03 5.23838399572710E-02 -5.17317698348722E-02
|
|
4.81571058214717E-02 -2.66949348689342E-02 -6.17011695062587E-02
|
|
1.05257989817538E-02 -5.60370639738222E-02 5.64438957001303E-02
|
|
6.64192170880296E-02 4.83546410928807E-03 4.69573872766977E-03
|
|
-3.01209911674240E-02 7.27097404017400E-02 -9.16777531081654E-04
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-4.64120187135564E-01 5.85643575646431E-01 -1.00206299415050E+00
|
|
-2.67106284500174E-01 -9.25203885726460E-01 -2.29348337603795E-01
|
|
-5.10429073283868E-01 -4.29563954479104E-01 4.43524937219489E-01
|
|
-7.62305059816381E-01 -8.14072841329717E-02 -2.78997968147642E-01
|
|
7.19642858094127E-01 1.87212178095422E+00 -5.09702093240395E-01
|
|
5.37096551076245E-01 -1.81485319899498E-01 2.31383252141635E-01
|
|
8.31169125431007E-02 -2.65600416894662E-01 -4.13217236658821E-01
|
|
-5.41965222649203E-01 2.44197655339224E-01 4.88717807267139E-01
|
|
6.17695027343504E-01 6.82918169611952E-01 1.18991925630212E-01
|
|
8.90765819498714E-01 8.86755054903318E-02 7.16641503229699E-01
|
|
3.48643222842670E-01 1.36018128845333E+00 -4.71181684780853E-01
|
|
-2.55080125867163E-01 -1.71511720472498E-01 -3.33921875451549E-01
|
|
-1.12111010351281E-01 -3.52151520775930E-01 -3.91323903271367E-01
|
|
3.80711001932711E-01 -8.73524901518027E-02 -8.78854128745327E-01
|
|
1.23747434112119E+00 7.69944739437302E-02 -1.22475249795092E+00
|
|
-3.11916669647056E-01 -7.82098540137279E-02 1.08528311047011E+00
|
|
6.54920594800653E-01 -7.47274164487663E-01 -9.35480955058164E-02
|
|
7.02426071851742E-01 -5.64746482483881E-01 3.60851126619653E-01
|
|
-4.13636403735843E-01 5.71506975662368E-01 -8.08397801394167E-01
|
|
2.97488149958373E-01 -4.05878159381939E-01 4.85555816295928E-02
|
|
-1.65707330336080E-01 -3.40099561212342E-01 1.21862746417980E+00
|
|
-9.09498839997575E-01 -6.72547693378796E-01 -6.28598958481092E-01
|
|
1.05271007246231E+00 2.46709129797440E-01 1.59998206009282E+00
|
|
1.02027151355724E+00 1.62377664468719E-01 -2.78322596369212E-01
|
|
-5.98664098935377E-01 -3.07051320346352E-02 -2.61635901635763E-01
|
|
-1.47177651341410E+00 -7.90624843680300E-01 3.73841572037518E-01
|
|
-4.40831863778552E-01 8.37630418301668E-01 4.35844576756625E-01
|
|
-1.01105169062091E-01 -6.71036989852641E-01 6.62683971584713E-01
|
|
-6.16892525573053E-01 3.41962115671047E-01 7.90391981375173E-01
|
|
-1.34835484956266E-01 7.17834789504663E-01 -7.23046303918669E-01
|
|
-8.50830170897659E-01 -6.19422952399802E-02 -6.01524131014498E-02
|
|
3.85849896854701E-01 -9.31411774546290E-01 1.17439201731560E-02
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.32504E-03 4.30246E-04 (free atoms)
|
|
3.66684041872596E-04 3.65425346152068E-04 2.11737149028853E-04
|
|
-1.87744645127671E-04 -1.58550500732137E-04 -1.66075315706763E-04
|
|
9.48174335455510E-05 -4.34180823681422E-04 5.88804804827321E-04
|
|
-5.79695490262798E-04 3.82065643108073E-04 -4.43751258532750E-05
|
|
6.95063455445580E-04 1.06815880278662E-03 -1.57102465171295E-04
|
|
7.65602475771990E-04 -3.54563549251290E-04 5.88890490040070E-04
|
|
-6.98197944561902E-04 2.26690905052088E-04 1.30549029815937E-04
|
|
-4.77896364444453E-06 -1.47714056871149E-04 3.42540477088029E-04
|
|
2.99544108609479E-04 9.07105377155918E-04 -5.40845990197068E-05
|
|
4.78077172237919E-06 8.39099710606306E-05 -1.92433055554569E-04
|
|
-7.95960910445085E-04 5.87276998012716E-04 2.02280783517877E-04
|
|
-2.37500480036302E-05 4.00584570889647E-04 -3.82194155182953E-04
|
|
-4.62653483234084E-04 -1.96727209947805E-04 -4.34404502655702E-04
|
|
-2.33564194458410E-04 -1.01219445160382E-03 -9.59391386585026E-05
|
|
2.90780152516959E-04 -3.91826124806682E-04 -7.83344179332893E-04
|
|
2.30402240046273E-04 1.44257193455376E-04 1.63630439804644E-04
|
|
4.31650494276944E-04 -3.54723649970127E-04 5.52322907781652E-04
|
|
1.66830353941939E-04 -6.11380818935039E-04 -9.45308101706276E-05
|
|
-1.08094263124265E-04 -1.02202565689203E-03 -1.87144794958968E-04
|
|
2.40096895437465E-04 -2.13385484509620E-04 6.78827396317082E-05
|
|
3.05384756594483E-04 1.16595454129165E-04 1.78940146796076E-04
|
|
1.29781401840880E-04 -2.71853032615760E-04 -7.65277734661713E-05
|
|
9.11687977441734E-05 3.09257670723103E-04 -2.73052013914050E-05
|
|
2.13798641099817E-04 6.60300269244630E-04 -3.86939019440801E-04
|
|
2.05651784518140E-04 -6.88310062180200E-05 -4.48673630872605E-04
|
|
-1.26629366306793E-04 -3.90990858134631E-04 4.46485274928476E-05
|
|
-3.74121394732855E-04 1.96711685219942E-04 2.49685049293260E-04
|
|
-7.04344618187524E-04 -2.81436222943410E-05 5.66194798630176E-05
|
|
3.21984693209530E-04 2.71178591149471E-04 1.32504211176835E-03
|
|
3.10527635030109E-04 3.31417742314079E-04 -8.57032010663271E-04
|
|
-4.66471179182600E-04 2.11134160302777E-04 6.78985504340104E-05
|
|
-3.98543631952224E-04 -6.04979534292427E-04 -3.83366909084146E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.17901306298201E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.88973E-02
|
|
Relative = 6.80883E-04
|
|
|
|
--- Iteration: (44/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 44, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.736458716206 -7.174E+01 3.526E-07 1.012E+00
|
|
ETOT 2 -71.736123451281 3.353E-04 1.979E-11 1.160E+00
|
|
ETOT 3 -71.738887701487 -2.764E-03 5.275E-09 6.183E-04
|
|
|
|
At SCF step 3 vres2 = 6.18E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.17087672E-03 sigma(3 2)= -4.26454475E-05
|
|
sigma(2 2)= -3.80642722E-03 sigma(3 1)= -7.32232053E-05
|
|
sigma(3 3)= -3.97946485E-03 sigma(2 1)= -1.65380443E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 44, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.764E-03, res2: 6.183E-04, residm: 5.275E-09, diffor: null, }
|
|
etotal : -7.17388877E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.07754696E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.17087672E-03, -1.65380443E-04, -7.32232053E-05, ]
|
|
- [ -1.65380443E-04, -3.80642722E-03, -4.26454475E-05, ]
|
|
- [ -7.32232053E-05, -4.26454475E-05, -3.97946485E-03, ]
|
|
pressure_GPa: 1.1726E+02
|
|
xred :
|
|
- [ 1.6775E-02, 6.8205E-03, -1.9518E-02, Al]
|
|
- [ -1.3857E-02, 2.3583E-01, 2.1502E-01, Al]
|
|
- [ 2.4759E-01, -2.5346E-03, 2.6814E-01, Al]
|
|
- [ 2.3551E-01, 2.4609E-01, -1.9543E-03, Al]
|
|
- [ 2.7117E-02, 8.6718E-02, 4.8862E-01, Al]
|
|
- [ 2.2679E-02, 2.7231E-01, 7.6677E-01, Al]
|
|
- [ 2.3614E-01, -5.4377E-04, 7.3387E-01, Al]
|
|
- [ 2.5925E-01, 2.7209E-01, 4.9775E-01, Al]
|
|
- [ 1.9022E-02, 5.3550E-01, 1.5247E-03, Al]
|
|
- [ 2.2203E-02, 7.7176E-01, 2.9037E-01, Al]
|
|
- [ 2.3591E-01, 5.3130E-01, 2.3777E-01, Al]
|
|
- [ 2.4572E-01, 7.6069E-01, -3.0618E-02, Al]
|
|
- [ -9.9653E-04, 4.7939E-01, 4.6621E-01, Al]
|
|
- [ -2.3994E-03, 7.2498E-01, 7.2047E-01, Al]
|
|
- [ 2.8757E-01, 4.9589E-01, 7.2467E-01, Al]
|
|
- [ 2.5111E-01, 7.5232E-01, 5.3221E-01, Al]
|
|
- [ 5.1724E-01, -3.6622E-02, 5.9725E-03, Al]
|
|
- [ 5.2109E-01, 2.1654E-01, 2.6745E-01, Al]
|
|
- [ 7.5001E-01, -1.3985E-02, 2.2552E-01, Al]
|
|
- [ 7.4458E-01, 2.5107E-01, -1.2898E-03, Al]
|
|
- [ 5.1916E-01, -1.1755E-02, 5.2390E-01, Al]
|
|
- [ 4.7752E-01, 2.1826E-01, 7.4096E-01, Al]
|
|
- [ 7.8016E-01, 3.7915E-03, 7.8526E-01, Al]
|
|
- [ 7.6627E-01, 2.6566E-01, 4.9671E-01, Al]
|
|
- [ 4.7386E-01, 4.8632E-01, -1.6825E-03, Al]
|
|
- [ 4.5299E-01, 7.4237E-01, 2.6911E-01, Al]
|
|
- [ 7.1484E-01, 5.1307E-01, 2.6714E-01, Al]
|
|
- [ 7.3608E-01, 7.1443E-01, 2.3448E-02, Al]
|
|
- [ 4.9148E-01, 5.1007E-01, 5.1520E-01, Al]
|
|
- [ 5.1118E-01, 7.6896E-01, 7.3263E-01, Al]
|
|
- [ 6.9931E-01, 4.8642E-01, 7.5678E-01, Al]
|
|
- [ 7.5488E-01, 7.1678E-01, 5.0158E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.07024276E-03, -5.75757275E-02, 6.26149721E-02, ]
|
|
- [ 1.64396677E-02, 7.07184709E-02, 2.38289606E-02, ]
|
|
- [ 4.06696927E-02, 3.88017357E-02, -4.14909202E-02, ]
|
|
- [ 8.39836544E-02, 8.57088788E-03, 3.40421907E-02, ]
|
|
- [ -8.99674073E-02, -1.52779365E-01, 3.77874329E-02, ]
|
|
- [ -6.72423744E-02, 2.78926833E-02, -3.59962215E-02, ]
|
|
- [ 1.70189012E-02, 1.06441381E-02, 1.92269799E-02, ]
|
|
- [ 6.32836483E-02, -1.31073654E-03, -4.95897453E-02, ]
|
|
- [ -6.03818846E-02, -6.32973460E-02, -9.89186913E-03, ]
|
|
- [ -7.12720792E-02, -2.56467086E-03, -4.34478055E-02, ]
|
|
- [ 9.84884750E-03, -1.05007273E-01, 2.74032389E-02, ]
|
|
- [ 2.93875721E-02, 2.11279306E-03, 2.66438862E-02, ]
|
|
- [ 2.33078213E-02, 3.00930312E-02, 3.95354041E-02, ]
|
|
- [ -2.42155429E-02, 1.78468560E-02, 5.32764956E-02, ]
|
|
- [ -1.11899436E-01, 9.90496870E-03, 1.24049494E-01, ]
|
|
- [ 4.77775681E-03, 8.04356457E-03, -7.43790992E-02, ]
|
|
- [ -6.30676247E-02, 6.12916655E-02, -1.50331308E-02, ]
|
|
- [ -4.88766073E-02, 4.86697984E-02, -2.60786892E-02, ]
|
|
- [ 3.88656206E-02, -1.75045957E-02, 7.18282079E-02, ]
|
|
- [ -2.65925293E-02, 3.15729373E-02, -4.70893799E-03, ]
|
|
- [ 5.75863169E-03, 3.01962309E-02, -9.76311667E-02, ]
|
|
- [ 6.28117130E-02, 4.64939233E-02, 5.31765910E-02, ]
|
|
- [ -5.67965885E-02, -2.21535675E-02, -1.06748049E-01, ]
|
|
- [ -7.90947072E-02, -3.29189845E-02, 2.90570789E-02, ]
|
|
- [ 2.20724535E-02, 2.25682480E-03, 3.69019080E-02, ]
|
|
- [ 1.06194316E-01, 4.86120349E-02, -2.61690513E-02, ]
|
|
- [ 3.01412106E-02, -7.28390107E-02, -5.20198341E-02, ]
|
|
- [ 2.20134345E-02, 3.56249227E-02, -5.37194005E-02, ]
|
|
- [ 4.01832207E-02, -3.81839923E-02, -1.10564308E-01, ]
|
|
- [ -2.46661485E-04, -4.78156378E-02, 8.48324876E-02, ]
|
|
- [ 8.85840951E-02, -3.03835990E-03, 1.39388851E-02, ]
|
|
- [ -7.75905811E-03, 8.76417994E-02, 9.32401602E-03, ]
|
|
force_length_stats: {min: 2.77959966E-02, max: 1.81283090E-01, mean: 8.73311049E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.38933412
|
|
2 2.00000 1.37417472
|
|
3 2.00000 1.25648724
|
|
4 2.00000 1.30623969
|
|
5 2.00000 1.45446355
|
|
6 2.00000 1.41617172
|
|
7 2.00000 1.41760453
|
|
8 2.00000 1.39953827
|
|
9 2.00000 1.31300145
|
|
10 2.00000 1.31462310
|
|
11 2.00000 1.37237990
|
|
12 2.00000 1.32281162
|
|
13 2.00000 1.39919076
|
|
14 2.00000 1.25795555
|
|
15 2.00000 1.43232887
|
|
16 2.00000 1.40592642
|
|
17 2.00000 1.27094309
|
|
18 2.00000 1.29704304
|
|
19 2.00000 1.28206442
|
|
20 2.00000 1.29713214
|
|
21 2.00000 1.35914459
|
|
22 2.00000 1.33167829
|
|
23 2.00000 1.26104348
|
|
24 2.00000 1.30869912
|
|
25 2.00000 1.30329303
|
|
26 2.00000 1.32165553
|
|
27 2.00000 1.34564569
|
|
28 2.00000 1.30129660
|
|
29 2.00000 1.50710996
|
|
30 2.00000 1.44555931
|
|
31 2.00000 1.30357010
|
|
32 2.00000 1.29359726
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.14882729808779E-01 8.73712367308815E-02 -2.50030103968893E-01
|
|
-1.77502208794740E-01 3.02104551196049E+00 2.75434276334363E+00
|
|
3.17157308340003E+00 -3.24687167194885E-02 3.43489804950174E+00
|
|
3.01691543998812E+00 3.15236948468557E+00 -2.50346709746857E-02
|
|
3.47372975009232E-01 1.11085599967858E+00 6.25917294227241E+00
|
|
2.90518484168250E-01 3.48834410513422E+00 9.82230815484835E+00
|
|
3.02493015817858E+00 -6.96568594961063E-03 9.40091870169120E+00
|
|
3.32099098154010E+00 3.48548292545032E+00 6.37617185796834E+00
|
|
2.43677808138434E-01 6.85978759914442E+00 1.95317281802713E-02
|
|
2.84423534359966E-01 9.88618902256557E+00 3.71960821696705E+00
|
|
3.02206726593116E+00 6.80590674817615E+00 3.04588693199996E+00
|
|
3.14770648508415E+00 9.74447139875423E+00 -3.92222726106827E-01
|
|
-1.27655780372772E-02 6.14092500321501E+00 5.97218744977762E+00
|
|
-3.07357585226660E-02 9.28695673408184E+00 9.22917632332769E+00
|
|
3.68371229528527E+00 6.35239787829650E+00 9.28307330207774E+00
|
|
3.21669936120431E+00 9.63720713587093E+00 6.81764441318202E+00
|
|
6.62578740395529E+00 -4.69130575467546E-01 7.65078578400614E-02
|
|
6.67519297857921E+00 2.77391578940896E+00 3.42609767935167E+00
|
|
9.60766922590328E+00 -1.79142080967937E-01 2.88888225659702E+00
|
|
9.53813255783826E+00 3.21623521057124E+00 -1.65219794242445E-02
|
|
6.65049778564398E+00 -1.50584547114947E-01 6.71112503732367E+00
|
|
6.11707279066228E+00 2.79596850381735E+00 9.49167698735780E+00
|
|
9.99382157468223E+00 4.85697481047231E-02 1.00591392349797E+01
|
|
9.81596376368098E+00 3.40315664633887E+00 6.36285651993277E+00
|
|
6.07013236121785E+00 6.22971474640325E+00 -2.15523302763942E-02
|
|
5.80274416611804E+00 9.50971299175110E+00 3.44734024535730E+00
|
|
9.15716423722448E+00 6.57242196341304E+00 3.42206372810226E+00
|
|
9.42913726547270E+00 9.15190768200727E+00 3.00363769128598E-01
|
|
6.29588369820995E+00 6.53399333176551E+00 6.59974137047605E+00
|
|
6.54823304668960E+00 9.85035008452201E+00 9.38503393737611E+00
|
|
8.95814783387640E+00 6.23103389960613E+00 9.69435644081473E+00
|
|
9.66995225350427E+00 9.18200022476590E+00 6.42525591097580E+00
|
|
Reduced coordinates (xred)
|
|
1.67746081037298E-02 6.82054931544742E-03 -1.95183531591641E-02
|
|
-1.38565346443982E-02 2.35834934579274E-01 2.15015047880065E-01
|
|
2.47585720796255E-01 -2.53463830753228E-03 2.68141924239012E-01
|
|
2.35512524589237E-01 2.46086610826352E-01 -1.95430686765696E-03
|
|
2.71173282598932E-02 8.67178766337686E-02 4.88616154744138E-01
|
|
2.26790385767565E-02 2.72314137793460E-01 7.66768786483088E-01
|
|
2.36138185650163E-01 -5.43769394973508E-04 7.33873434948571E-01
|
|
2.59249881462928E-01 2.72090782626879E-01 4.97749559560370E-01
|
|
1.90224674581135E-02 5.35502544820017E-01 1.52472507262071E-03
|
|
2.22032423387952E-02 7.71755583338452E-01 2.90367542308123E-01
|
|
2.35914696794002E-01 5.31296389397045E-01 2.37774155503510E-01
|
|
2.45722598367225E-01 7.60692536983156E-01 -3.06184797897601E-02
|
|
-9.96532243347168E-04 4.79385246152616E-01 4.66212915673507E-01
|
|
-2.39935663721046E-03 7.24977106485701E-01 7.20466535778898E-01
|
|
2.87565362629607E-01 4.95893667314325E-01 7.24673950201229E-01
|
|
2.51108459110407E-01 7.52319058225678E-01 5.32212678624670E-01
|
|
5.17235550660054E-01 -3.66222151028529E-02 5.97251037002821E-03
|
|
5.21092348054583E-01 2.16542996831300E-01 2.67454932033698E-01
|
|
7.50013210453027E-01 -1.39845496462090E-02 2.25517740561828E-01
|
|
7.44584899128670E-01 2.51072225649589E-01 -1.28977200813774E-03
|
|
5.19164542204838E-01 -1.17552339668187E-02 5.23897348737210E-01
|
|
4.77523246733980E-01 2.18264520204321E-01 7.40958390894442E-01
|
|
7.80157812231244E-01 3.79154942269501E-03 7.85256770880539E-01
|
|
7.66273517851755E-01 2.65664062946048E-01 4.96710110845650E-01
|
|
4.73858888463533E-01 4.86316529773868E-01 -1.68246137989026E-03
|
|
4.52985493061518E-01 7.42366353766674E-01 2.69113211971686E-01
|
|
7.14844983389889E-01 5.13069630243017E-01 2.67140025612979E-01
|
|
7.36076289264067E-01 7.14434635597757E-01 2.34476010248710E-02
|
|
4.91481943654173E-01 5.10069737062100E-01 5.15202292777209E-01
|
|
5.11181346345792E-01 7.68957852031383E-01 7.32633406508674E-01
|
|
6.99308964393162E-01 4.86419508165974E-01 7.56780362280619E-01
|
|
7.54875273497601E-01 7.16783780231530E-01 5.01581257687416E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52779E-01 5.36878E-02 (free atoms)
|
|
2.07024276305649E-03 -5.75757274761775E-02 6.26149720592790E-02
|
|
1.64396677295002E-02 7.07184708648335E-02 2.38289606360878E-02
|
|
4.06696926945047E-02 3.88017357069554E-02 -4.14909202198475E-02
|
|
8.39836544020630E-02 8.57088787706210E-03 3.40421906976227E-02
|
|
-8.99674073101210E-02 -1.52779364545925E-01 3.77874329220468E-02
|
|
-6.72423743828142E-02 2.78926832950433E-02 -3.59962215209060E-02
|
|
1.70189011874170E-02 1.06441380744502E-02 1.92269798726768E-02
|
|
6.32836482955976E-02 -1.31073654093454E-03 -4.95897452500011E-02
|
|
-6.03818845988681E-02 -6.32973459529862E-02 -9.89186913497507E-03
|
|
-7.12720791505451E-02 -2.56467085886914E-03 -4.34478055304686E-02
|
|
9.84884750495369E-03 -1.05007272730968E-01 2.74032389207442E-02
|
|
2.93875720740275E-02 2.11279305636071E-03 2.66438861599068E-02
|
|
2.33078213431910E-02 3.00930311894234E-02 3.95354041061282E-02
|
|
-2.42155429144951E-02 1.78468559832369E-02 5.32764955681626E-02
|
|
-1.11899435986687E-01 9.90496869863141E-03 1.24049493680253E-01
|
|
4.77775681297832E-03 8.04356456913397E-03 -7.43790991746803E-02
|
|
-6.30676246725112E-02 6.12916655421112E-02 -1.50331307993551E-02
|
|
-4.88766073323684E-02 4.86697984038346E-02 -2.60786891749069E-02
|
|
3.88656206444163E-02 -1.75045956613801E-02 7.18282078994595E-02
|
|
-2.65925292781357E-02 3.15729373099132E-02 -4.70893799106935E-03
|
|
5.75863168725040E-03 3.01962308675545E-02 -9.76311666909276E-02
|
|
6.28117129910959E-02 4.64939233153701E-02 5.31765910065444E-02
|
|
-5.67965884536568E-02 -2.21535675356737E-02 -1.06748049458036E-01
|
|
-7.90947072380315E-02 -3.29189845497090E-02 2.90570788685646E-02
|
|
2.20724534989324E-02 2.25682479609160E-03 3.69019079611499E-02
|
|
1.06194316359667E-01 4.86120349382743E-02 -2.61690512998613E-02
|
|
3.01412105877271E-02 -7.28390107023355E-02 -5.20198340866804E-02
|
|
2.20134345255905E-02 3.56249226517715E-02 -5.37194004583872E-02
|
|
4.01832206942669E-02 -3.81839923237593E-02 -1.10564308249889E-01
|
|
-2.46661484611027E-04 -4.78156377791331E-02 8.48324875854984E-02
|
|
8.85840951188092E-02 -3.03835989883259E-03 1.39388850791900E-02
|
|
-7.75905811220003E-03 8.76417994166317E-02 9.32401601667640E-03
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
-2.65198097947537E-02 7.37545068969834E-01 -8.02097792079364E-01
|
|
-2.10592143614897E-01 -9.05903611778518E-01 -3.05248985748284E-01
|
|
-5.20978763416606E-01 -4.97050234406098E-01 5.31498688016247E-01
|
|
-1.07583061289043E+00 -1.09793073705165E-01 -4.36080462836547E-01
|
|
1.15248248764265E+00 1.95710365983330E+00 -4.84057015731420E-01
|
|
8.61374815843851E-01 -3.57305273009505E-01 4.61111597682806E-01
|
|
-2.18012124210812E-01 -1.36351408733706E-01 -2.46297612168990E-01
|
|
-8.10663534666606E-01 1.67905350893714E-02 6.35244636652515E-01
|
|
7.73491941711501E-01 8.10839001657753E-01 1.26714843619031E-01
|
|
9.12995333918483E-01 3.28534337021136E-02 5.56566388845303E-01
|
|
-1.26163736538457E-01 1.34514316368370E+00 -3.51035490574733E-01
|
|
-3.76454798268293E-01 -2.70648790519807E-02 -3.41308181708406E-01
|
|
-2.98573191406277E-01 -3.85491729536513E-01 -5.06448526599503E-01
|
|
3.10201104734682E-01 -2.28618225145265E-01 -6.82471908228163E-01
|
|
1.43343177498946E+00 -1.26882649029468E-01 -1.58907401404404E+00
|
|
-6.12030647742522E-02 -1.03038062130606E-01 9.52796260427654E-01
|
|
8.07896272054868E-01 -7.85146235594445E-01 1.92574405539739E-01
|
|
6.26109339927639E-01 -6.23460117553122E-01 3.34068008330558E-01
|
|
-4.97868600454973E-01 2.24233870422280E-01 -9.20119343192077E-01
|
|
3.40650300052918E-01 -4.04449326939989E-01 6.03214956655984E-02
|
|
-7.37680719136776E-02 -3.86813717413373E-01 1.25065524531078E+00
|
|
-8.04618043415938E-01 -5.95587157669891E-01 -6.81192130793834E-01
|
|
7.27564298091343E-01 2.83787200131980E-01 1.36744251355744E+00
|
|
1.01320319971918E+00 4.21692192081772E-01 -3.72221180306312E-01
|
|
-2.82748129321324E-01 -2.89099256379334E-02 -4.72713440982330E-01
|
|
-1.36034919256733E+00 -6.22720167559294E-01 3.35225547151224E-01
|
|
-3.86108907628784E-01 9.33067727096918E-01 6.66374074650376E-01
|
|
-2.81992096272814E-01 -4.56355259169193E-01 6.88145519871940E-01
|
|
-5.14747057093559E-01 4.89136941667357E-01 1.41632878868107E+00
|
|
3.15973361786726E-03 6.12518319950695E-01 -1.08670416597023E+00
|
|
-1.13476225847195E+00 3.89213903040454E-02 -1.78557117864424E-01
|
|
9.93935344172823E-02 -1.12269145052705E+00 -1.19440645173625E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.32699E-03 4.30246E-04 (free atoms)
|
|
4.89789831308750E-04 3.05873464135226E-04 3.99969254994717E-04
|
|
-1.51228601759731E-04 -1.85692525201826E-05 -1.40497354394557E-04
|
|
1.79090745437069E-04 -3.98147302510205E-04 5.60142758333675E-04
|
|
-5.12896400692594E-04 4.16659910080797E-04 -1.23425560586072E-05
|
|
6.51052448414743E-04 8.37285917940662E-04 -8.45418399304271E-05
|
|
7.46083785388018E-04 -3.61803885103567E-04 6.01417469547315E-04
|
|
-7.73403650821174E-04 2.91099298101406E-04 2.15647151186669E-04
|
|
5.96656758042360E-05 -2.16691092337738E-04 2.97484594807855E-04
|
|
2.30922641856131E-04 8.59992302019976E-04 -7.41067213029216E-05
|
|
-1.34120693037039E-04 7.01994004469847E-05 -3.33827599687428E-04
|
|
-9.32541889222076E-04 4.07931259617340E-04 3.00448378703332E-04
|
|
5.07244860473984E-06 4.60658658069144E-04 -3.48584977833281E-04
|
|
-4.86884591255662E-04 -1.52288871274149E-04 -4.03437925787400E-04
|
|
-3.10284904829836E-04 -1.06820749290608E-03 5.12994766737869E-05
|
|
1.22885602058064E-04 -4.42340965601623E-04 -6.66378059571686E-04
|
|
3.11932751341600E-04 1.61890940848229E-04 -7.42098637016173E-06
|
|
3.63589867470003E-04 -2.53698383906884E-04 6.21594357925935E-04
|
|
5.97382077766831E-05 -5.62395927132988E-04 -1.63058091724804E-04
|
|
-5.68825451510553E-05 -1.19624290611634E-03 -7.62351201234463E-05
|
|
2.10342969884236E-04 -1.64621519229473E-04 6.46743042948029E-05
|
|
3.56398871983449E-04 1.74209850510693E-04 2.62953983757168E-09
|
|
2.90559343793626E-04 -1.74715930989261E-04 1.31444469533175E-05
|
|
-9.50285734560418E-05 2.93483662518937E-04 -2.99372316913398E-04
|
|
6.15010616917327E-05 6.90109745927078E-04 -3.71789403359610E-04
|
|
3.41553266893840E-04 -6.76766493307316E-05 -4.52076889517533E-04
|
|
1.06034471995411E-04 -2.80022969648600E-04 -1.77964376220544E-05
|
|
-3.18783913228509E-04 8.23688327817109E-05 2.08812583088112E-04
|
|
-7.41751188108375E-04 9.30708050005825E-05 -4.53517054432266E-05
|
|
4.43884615524668E-04 2.43388581918157E-04 1.32699259880812E-03
|
|
3.61169023517015E-04 2.30414506244474E-04 -8.20232721241677E-04
|
|
-3.74098336413248E-04 2.43020484729811E-04 7.34169480327127E-05
|
|
-5.03362342768671E-04 -5.04234472283382E-04 -4.17996246007968E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.17388877014873E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 5.12429E-02
|
|
Relative = 7.14043E-04
|
|
|
|
--- Iteration: (45/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 45, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.688988040766 -7.169E+01 5.624E-08 1.057E+00
|
|
ETOT 2 -71.688654513596 3.335E-04 7.888E-10 1.207E+00
|
|
ETOT 3 -71.691532972050 -2.878E-03 2.801E-08 1.047E-03
|
|
ETOT 4 -71.691535994733 -3.023E-06 7.541E-11 5.520E-05
|
|
|
|
At SCF step 4 vres2 = 5.52E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.20607742E-03 sigma(3 2)= -4.88608689E-05
|
|
sigma(2 2)= -3.81936194E-03 sigma(3 1)= -9.19542854E-05
|
|
sigma(3 3)= -4.05454358E-03 sigma(2 1)= -1.68066353E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 45, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -3.023E-06, res2: 5.520E-05, residm: 7.541E-11, diffor: null, }
|
|
etotal : -7.16915360E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.08690296E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.20607742E-03, -1.68066353E-04, -9.19542854E-05, ]
|
|
- [ -1.68066353E-04, -3.81936194E-03, -4.88608689E-05, ]
|
|
- [ -9.19542854E-05, -4.88608689E-05, -4.05454358E-03, ]
|
|
pressure_GPa: 1.1847E+02
|
|
xred :
|
|
- [ 2.1255E-02, 8.0817E-03, -1.4456E-02, Al]
|
|
- [ -1.4690E-02, 2.3744E-01, 2.1437E-01, Al]
|
|
- [ 2.5010E-01, -4.9842E-03, 2.7191E-01, Al]
|
|
- [ 2.3305E-01, 2.4980E-01, -1.3204E-03, Al]
|
|
- [ 3.0680E-02, 9.0070E-02, 4.8885E-01, Al]
|
|
- [ 2.7536E-02, 2.6983E-01, 7.7111E-01, Al]
|
|
- [ 2.2982E-01, 2.2654E-03, 7.3628E-01, Al]
|
|
- [ 2.6114E-01, 2.7008E-01, 4.9913E-01, Al]
|
|
- [ 1.9583E-02, 5.4129E-01, 6.5879E-04, Al]
|
|
- [ 1.9321E-02, 7.7225E-01, 2.8637E-01, Al]
|
|
- [ 2.2796E-01, 5.3214E-01, 2.4107E-01, Al]
|
|
- [ 2.4641E-01, 7.6473E-01, -3.2910E-02, Al]
|
|
- [ -4.6583E-03, 4.7882E-01, 4.6371E-01, Al]
|
|
- [ -5.6676E-03, 7.1630E-01, 7.2235E-01, Al]
|
|
- [ 2.8597E-01, 4.9227E-01, 7.2187E-01, Al]
|
|
- [ 2.5403E-01, 7.5387E-01, 5.3022E-01, Al]
|
|
- [ 5.1885E-01, -3.7275E-02, 1.1044E-02, Al]
|
|
- [ 5.2034E-01, 2.1296E-01, 2.6541E-01, Al]
|
|
- [ 7.5044E-01, -2.4758E-02, 2.2658E-01, Al]
|
|
- [ 7.4573E-01, 2.5046E-01, -8.5189E-04, Al]
|
|
- [ 5.2238E-01, -9.5668E-03, 5.2150E-01, Al]
|
|
- [ 4.8160E-01, 2.1799E-01, 7.4235E-01, Al]
|
|
- [ 7.7773E-01, 5.7483E-03, 7.7993E-01, Al]
|
|
- [ 7.6483E-01, 2.7085E-01, 4.9422E-01, Al]
|
|
- [ 4.7750E-01, 4.8580E-01, -4.7300E-03, Al]
|
|
- [ 4.5658E-01, 7.4131E-01, 2.6829E-01, Al]
|
|
- [ 7.1293E-01, 5.1203E-01, 2.6777E-01, Al]
|
|
- [ 7.3023E-01, 7.1624E-01, 2.1752E-02, Al]
|
|
- [ 4.9630E-01, 5.1128E-01, 5.2410E-01, Al]
|
|
- [ 5.1432E-01, 7.6965E-01, 7.2756E-01, Al]
|
|
- [ 6.9815E-01, 4.8847E-01, 7.5767E-01, Al]
|
|
- [ 7.5024E-01, 7.1456E-01, 4.9819E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.32290156E-02, -6.45467270E-02, 4.68482532E-02, ]
|
|
- [ 1.20990642E-02, 6.66425782E-02, 3.17034727E-02, ]
|
|
- [ 3.64559461E-02, 4.01708378E-02, -4.63385606E-02, ]
|
|
- [ 1.05615659E-01, 1.08799329E-02, 4.63829228E-02, ]
|
|
- [ -1.18586750E-01, -1.51990175E-01, 3.20896840E-02, ]
|
|
- [ -9.33132640E-02, 3.90000972E-02, -5.34140625E-02, ]
|
|
- [ 4.14577880E-02, -1.48235040E-03, 4.55262116E-03, ]
|
|
- [ 7.69834214E-02, 1.14568192E-02, -5.70122883E-02, ]
|
|
- [ -6.74497823E-02, -7.18608017E-02, -6.19549908E-03, ]
|
|
- [ -6.53243546E-02, 3.61195710E-04, -3.11198076E-02, ]
|
|
- [ 4.82469560E-02, -9.54681600E-02, 1.72347430E-02, ]
|
|
- [ 3.61137752E-02, -1.25633573E-02, 2.83127403E-02, ]
|
|
- [ 3.47776935E-02, 3.28385519E-02, 4.98863412E-02, ]
|
|
- [ -1.59955131E-02, 3.00647607E-02, 3.23665351E-02, ]
|
|
- [ -1.17882366E-01, 2.64692215E-02, 1.37044671E-01, ]
|
|
- [ -1.44394946E-02, 6.94651892E-03, -5.84459121E-02, ]
|
|
- [ -7.15154898E-02, 6.66792756E-02, -3.59476153E-02, ]
|
|
- [ -3.98613155E-02, 5.23451428E-02, -2.57100158E-02, ]
|
|
- [ 4.00191584E-02, 1.39605846E-02, 7.73842301E-02, ]
|
|
- [ -2.78872597E-02, 2.70046596E-02, -6.28727773E-03, ]
|
|
- [ -1.73231137E-03, 3.02208076E-02, -9.08768942E-02, ]
|
|
- [ 5.08315740E-02, 3.83030538E-02, 5.26020323E-02, ]
|
|
- [ -2.97088557E-02, -2.20473641E-02, -8.30734725E-02, ]
|
|
- [ -7.54403790E-02, -5.38712550E-02, 3.63115001E-02, ]
|
|
- [ -6.96444248E-04, 2.15928713E-03, 4.93086982E-02, ]
|
|
- [ 8.83644589E-02, 3.01467384E-02, -2.34424577E-02, ]
|
|
- [ 2.73111729E-02, -7.47182263E-02, -7.01171787E-02, ]
|
|
- [ 3.65520648E-02, 1.66780494E-02, -5.50170705E-02, ]
|
|
- [ 2.00941438E-02, -4.94110249E-02, -1.47002851E-01, ]
|
|
- [ -1.15608869E-02, -3.36830113E-02, 1.06891906E-01, ]
|
|
- [ 1.12034380E-01, -9.77699146E-03, 2.36938178E-02, ]
|
|
- [ 1.76662262E-02, 9.90913308E-02, 1.73867953E-02, ]
|
|
force_length_stats: {min: 3.93253195E-02, max: 1.95431774E-01, mean: 9.24994765E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.36583484
|
|
2 2.00000 1.39128886
|
|
3 2.00000 1.27010836
|
|
4 2.00000 1.29484780
|
|
5 2.00000 1.40952261
|
|
6 2.00000 1.43698215
|
|
7 2.00000 1.43836164
|
|
8 2.00000 1.41913035
|
|
9 2.00000 1.25063346
|
|
10 2.00000 1.34586994
|
|
11 2.00000 1.37102599
|
|
12 2.00000 1.31753810
|
|
13 2.00000 1.34744378
|
|
14 2.00000 1.24893550
|
|
15 2.00000 1.43095988
|
|
16 2.00000 1.34954233
|
|
17 2.00000 1.30897204
|
|
18 2.00000 1.24417584
|
|
19 2.00000 1.40069566
|
|
20 2.00000 1.27757811
|
|
21 2.00000 1.38538654
|
|
22 2.00000 1.34509846
|
|
23 2.00000 1.25464778
|
|
24 2.00000 1.30632806
|
|
25 2.00000 1.25917665
|
|
26 2.00000 1.35004330
|
|
27 2.00000 1.34919663
|
|
28 2.00000 1.34216576
|
|
29 2.00000 1.50248848
|
|
30 2.00000 1.48139842
|
|
31 2.00000 1.34065812
|
|
32 2.00000 1.30005236
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
2.72279310173852E-01 1.03526969352395E-01 -1.85185496266356E-01
|
|
-1.88184456739158E-01 3.04161283973201E+00 2.74604034404820E+00
|
|
3.20376244131134E+00 -6.38480544903344E-02 3.48313703598026E+00
|
|
2.98534479903319E+00 3.19995377868273E+00 -1.69147590139446E-02
|
|
3.93017009424678E-01 1.15380155691115E+00 6.26221442809949E+00
|
|
3.52731962947584E-01 3.45652227717019E+00 9.87796041376372E+00
|
|
2.94403737637576E+00 2.90202167792700E-02 9.43177599334968E+00
|
|
3.34522721461438E+00 3.45967764589225E+00 6.39390488402655E+00
|
|
2.50862828049015E-01 6.93391675863743E+00 8.43910822446246E-03
|
|
2.47502626540409E-01 9.89250231239911E+00 3.66833781709151E+00
|
|
2.92019901740375E+00 6.81666132998466E+00 3.08811943720734E+00
|
|
3.15653963065749E+00 9.79623929638062E+00 -4.21579538998238E-01
|
|
-5.96724668441300E-02 6.13369262944800E+00 5.94006350295159E+00
|
|
-7.26015455306831E-02 9.17576705295301E+00 9.25328279332372E+00
|
|
3.66321359445222E+00 6.30591761607952E+00 9.24715381580738E+00
|
|
3.25411244752597E+00 9.65707251097482E+00 6.79214234229454E+00
|
|
6.64646016083674E+00 -4.77492038183705E-01 1.41467352516032E-01
|
|
6.66552141460666E+00 2.72795654376872E+00 3.39995171622779E+00
|
|
9.61311424732600E+00 -3.17146322463084E-01 2.90244610511506E+00
|
|
9.55284286379887E+00 3.20843184631562E+00 -1.09127652231248E-02
|
|
6.69168806901081E+00 -1.22550090411092E-01 6.68045347698099E+00
|
|
6.16932764249418E+00 2.79244255078789E+00 9.50950767025685E+00
|
|
9.96277222574690E+00 7.36363558501830E-02 9.99092127326764E+00
|
|
9.79749337250643E+00 3.46963742152323E+00 6.33101804749862E+00
|
|
6.11678716317431E+00 6.22311841490968E+00 -6.05912057384812E-02
|
|
5.84882731627305E+00 9.49622948893391E+00 3.43679162535930E+00
|
|
9.13266942458386E+00 6.55906357456673E+00 3.43013970803807E+00
|
|
9.35427489787292E+00 9.17509718349675E+00 2.78643900920101E-01
|
|
6.35754275842468E+00 6.54949027174750E+00 6.71367549623485E+00
|
|
6.58842734506296E+00 9.85924651552653E+00 9.32003372741321E+00
|
|
8.94331313207134E+00 6.25723711983047E+00 9.70571757507669E+00
|
|
9.61056617681516E+00 9.15356442691438E+00 6.38184417416707E+00
|
|
Reduced coordinates (xred)
|
|
2.12552154702460E-02 8.08173062860226E-03 -1.44563228935485E-02
|
|
-1.46904337813551E-02 2.37440502711320E-01 2.14366927716487E-01
|
|
2.50098551234297E-01 -4.98423532321112E-03 2.71907653081987E-01
|
|
2.33047993679406E-01 2.49801231747286E-01 -1.32043395893400E-03
|
|
3.06804847326056E-02 9.00703791499729E-02 4.88853585331732E-01
|
|
2.75356723612478E-02 2.69829998217814E-01 7.71113225118167E-01
|
|
2.29823370521137E-01 2.26543456512647E-03 7.36282278950014E-01
|
|
2.61141859064354E-01 2.70076318961144E-01 4.99133870728068E-01
|
|
1.95833589421557E-02 5.41289364452571E-01 6.58790649840942E-04
|
|
1.93210481296182E-02 7.72248424074872E-01 2.86365169171859E-01
|
|
2.27962452568599E-01 5.32135935205672E-01 2.41070994317513E-01
|
|
2.46412149153591E-01 7.64733746790056E-01 -3.29101903979889E-02
|
|
-4.65827219704371E-03 4.78820658036534E-01 4.63705191487243E-01
|
|
-5.66756795711812E-03 7.16297193829275E-01 7.22348383553764E-01
|
|
2.85965151791743E-01 4.92265231544069E-01 7.21869930976376E-01
|
|
2.54029074748319E-01 7.53869829115911E-01 5.30221884644382E-01
|
|
5.18849349011455E-01 -3.72749444327639E-02 1.10435091737730E-02
|
|
5.20337346963830E-01 2.12955233705599E-01 2.65413873241826E-01
|
|
7.50438270673381E-01 -2.47577144779925E-02 2.26576589001956E-01
|
|
7.45733244636914E-01 2.50463063724873E-01 -8.51894240681091E-04
|
|
5.22380021000063E-01 -9.56675178853180E-03 5.21503003667525E-01
|
|
4.81602470140061E-01 2.17989270162989E-01 7.42350325546983E-01
|
|
7.77733975468142E-01 5.74834940282459E-03 7.79931403065389E-01
|
|
7.64831645004405E-01 2.70853819010400E-01 4.94224671935880E-01
|
|
4.77500949506191E-01 4.85801593669764E-01 -4.72999264156762E-03
|
|
4.56582928670808E-01 7.41313777434341E-01 2.68289744368407E-01
|
|
7.12932820029965E-01 5.12026820809268E-01 2.67770469011559E-01
|
|
7.30232232464708E-01 7.16244901131675E-01 2.17520609617566E-02
|
|
4.96295297300911E-01 5.11279490378415E-01 5.24096447793509E-01
|
|
5.14319074556047E-01 7.69652343132438E-01 7.27559229306261E-01
|
|
6.98150908046162E-01 4.88465036676851E-01 7.57667258007548E-01
|
|
7.50239358065196E-01 7.14563967752879E-01 4.98192363322956E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51990E-01 5.72505E-02 (free atoms)
|
|
-3.32290156415073E-02 -6.45467269867187E-02 4.68482532268079E-02
|
|
1.20990642028449E-02 6.66425781968047E-02 3.17034727393350E-02
|
|
3.64559461134099E-02 4.01708377629696E-02 -4.63385605683139E-02
|
|
1.05615659264156E-01 1.08799329075295E-02 4.63829228081722E-02
|
|
-1.18586750397453E-01 -1.51990174513380E-01 3.20896839695361E-02
|
|
-9.33132640384590E-02 3.90000971700762E-02 -5.34140624973612E-02
|
|
4.14577879918190E-02 -1.48235040379275E-03 4.55262115698279E-03
|
|
7.69834213967186E-02 1.14568192027127E-02 -5.70122882714339E-02
|
|
-6.74497822935220E-02 -7.18608016788983E-02 -6.19549908388241E-03
|
|
-6.53243546342265E-02 3.61195710060519E-04 -3.11198075677481E-02
|
|
4.82469560132099E-02 -9.54681600097615E-02 1.72347430017311E-02
|
|
3.61137752103643E-02 -1.25633572606619E-02 2.83127402964442E-02
|
|
3.47776935398633E-02 3.28385519431254E-02 4.98863411739748E-02
|
|
-1.59955130530778E-02 3.00647607225555E-02 3.23665350511435E-02
|
|
-1.17882365991404E-01 2.64692214992914E-02 1.37044670543616E-01
|
|
-1.44394946081797E-02 6.94651892114858E-03 -5.84459121265320E-02
|
|
-7.15154898135302E-02 6.66792756207074E-02 -3.59476153014714E-02
|
|
-3.98613154636905E-02 5.23451428377098E-02 -2.57100158315367E-02
|
|
4.00191584432124E-02 1.39605845808295E-02 7.73842301292621E-02
|
|
-2.78872596918154E-02 2.70046596470358E-02 -6.28727772848309E-03
|
|
-1.73231137333910E-03 3.02208076280190E-02 -9.08768942134319E-02
|
|
5.08315740296446E-02 3.83030537921161E-02 5.26020322580847E-02
|
|
-2.97088557431911E-02 -2.20473641162641E-02 -8.30734724557267E-02
|
|
-7.54403790483487E-02 -5.38712550390853E-02 3.63115001158177E-02
|
|
-6.96444248318493E-04 2.15928712920413E-03 4.93086982179562E-02
|
|
8.83644588729238E-02 3.01467384478166E-02 -2.34424577486901E-02
|
|
2.73111729412043E-02 -7.47182262666056E-02 -7.01171787070012E-02
|
|
3.65520648230036E-02 1.66780494244036E-02 -5.50170705057848E-02
|
|
2.00941438103152E-02 -4.94110249322687E-02 -1.47002851007237E-01
|
|
-1.15608868521266E-02 -3.36830112983348E-02 1.06891905794196E-01
|
|
1.12034380072908E-01 -9.77699146259447E-03 2.36938177983318E-02
|
|
1.76662261665915E-02 9.90913308242500E-02 1.73867953332419E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
4.25663690367708E-01 8.26843572699866E-01 -6.00126123835409E-01
|
|
-1.54989012438443E-01 -8.53691426701068E-01 -4.06121485790881E-01
|
|
-4.67000669712781E-01 -5.14588431743641E-01 5.93596960880101E-01
|
|
-1.35293659517384E+00 -1.39371940545452E-01 -5.94165241172686E-01
|
|
1.51909627259138E+00 1.94699413551640E+00 -4.11068851649758E-01
|
|
1.19534291233266E+00 -4.99591244748676E-01 6.84234140591197E-01
|
|
-5.31074264175202E-01 1.89889086725852E-02 -5.83190770209495E-02
|
|
-9.86157628091966E-01 -1.46761853986750E-01 7.30327412757068E-01
|
|
8.64031711180017E-01 9.20536869506687E-01 7.93643432645337E-02
|
|
8.36804982864441E-01 -4.62691704587525E-03 3.98644734942853E-01
|
|
-6.18043506529218E-01 1.22294712972505E+00 -2.20777057852176E-01
|
|
-4.62617460444767E-01 1.60936606509079E-01 -3.62686203197451E-01
|
|
-4.45502254245649E-01 -4.20661850391437E-01 -6.39044030438617E-01
|
|
2.04902522209927E-01 -3.85129584855936E-01 -4.14615314005149E-01
|
|
1.51007310834989E+00 -3.39070727405923E-01 -1.75554222966372E+00
|
|
1.84969925930782E-01 -8.89849073799133E-02 7.48692134340876E-01
|
|
9.16113424511321E-01 -8.54161520701261E-01 4.60488952011849E-01
|
|
5.10623451089876E-01 -6.70541279751063E-01 3.29345302801985E-01
|
|
-5.12645419657551E-01 -1.78835088480425E-01 -9.91291987955847E-01
|
|
3.57235796652156E-01 -3.45929690078529E-01 8.05400277018684E-02
|
|
2.21909086924739E-02 -3.87128545714923E-01 1.16413301487406E+00
|
|
-6.51152463319747E-01 -4.90662119077008E-01 -6.73832033226066E-01
|
|
3.80570442070278E-01 2.82426734329343E-01 1.06417118215786E+00
|
|
9.66391255609347E-01 6.90090777050682E-01 -4.65150316483625E-01
|
|
8.92145082095990E-03 -2.76604681251049E-02 -6.31644424172019E-01
|
|
-1.13194871816215E+00 -3.86179719516530E-01 3.00297883760720E-01
|
|
-3.49856125376827E-01 9.57140478475218E-01 8.98201059236686E-01
|
|
-4.68231950382676E-01 -2.13645813126610E-01 7.04768673179103E-01
|
|
-2.57405982210138E-01 6.32955229382362E-01 1.88310652140270E+00
|
|
1.48094960575742E-01 4.31479374731668E-01 -1.36928531322365E+00
|
|
-1.43516040873396E+00 1.25243260635835E-01 -3.03517805996630E-01
|
|
-2.26304357194038E-01 -1.26935994785864E+00 -2.22724848218828E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.33363E-03 4.30246E-04 (free atoms)
|
|
5.59898714040735E-04 2.16025002980016E-04 5.71998941326913E-04
|
|
-1.21107131734861E-04 1.30332507307281E-04 -1.05229313714830E-04
|
|
2.74313189741762E-04 -3.46220851376335E-04 5.13997811761691E-04
|
|
-3.93484647752094E-04 4.57294460429392E-04 4.53037653396265E-05
|
|
5.37290758866684E-04 5.73971794757578E-04 -8.18241650082819E-06
|
|
6.76694620666552E-04 -3.39593872708531E-04 5.81062182300510E-04
|
|
-8.09130905935541E-04 3.41650041209589E-04 2.82812535521970E-04
|
|
1.73724490386502E-04 -2.51346567374937E-04 2.23445631605259E-04
|
|
1.31010535052435E-04 7.89399577477540E-04 -9.86719226437623E-05
|
|
-2.89896694829424E-04 6.43908903251151E-05 -4.58347581154609E-04
|
|
-1.00730165686098E-03 2.10792266548207E-04 3.85974912853916E-04
|
|
5.69632716240443E-05 5.04744690486227E-04 -3.14203972333627E-04
|
|
-4.82687915171305E-04 -1.01045356257360E-04 -3.54248489183791E-04
|
|
-3.85586747309119E-04 -1.10660417078934E-03 1.82507359485078E-04
|
|
-8.82892956540962E-05 -4.65045958921301E-04 -4.76315840099954E-04
|
|
3.61517301360183E-04 1.86424129778437E-04 -1.74971771842080E-04
|
|
2.65769141702672E-04 -1.43443248270565E-04 6.51130755498223E-04
|
|
-4.55932518020609E-05 -4.98888581389148E-04 -2.29799838298009E-04
|
|
1.42677905279945E-05 -1.33363473018037E-03 6.06455264091917E-05
|
|
1.70746232752692E-04 -1.08122754963211E-04 5.96513566926655E-05
|
|
3.97514996159976E-04 2.44153791970806E-04 -2.02227495716734E-04
|
|
4.48533103837774E-04 -8.12319207844446E-05 1.21160553318423E-04
|
|
-2.46949767835006E-04 2.67686860737990E-04 -5.60690926310027E-04
|
|
-1.01386141151101E-04 6.83994350820487E-04 -3.40926617814115E-04
|
|
4.34629703993553E-04 -6.68529249420107E-05 -4.19307925900189E-04
|
|
3.44521959671433E-04 -1.80855683794770E-04 -7.69931334702969E-05
|
|
-2.70112885538940E-04 -5.76183659249849E-05 1.31333364128624E-04
|
|
-7.55103830922378E-04 1.91262329609025E-04 -1.58694831861771E-04
|
|
5.63344183630311E-04 1.90093315155194E-04 1.22662136773467E-03
|
|
3.93796203233283E-04 1.35142898365614E-04 -7.21651326027625E-04
|
|
-2.34242259021951E-04 2.59612059053141E-04 9.72352680268501E-05
|
|
-5.73663065729727E-04 -3.66465979334327E-04 -4.34417929131362E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16915359947334E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 4.73517E-02
|
|
Relative = 6.60274E-04
|
|
|
|
--- Iteration: (46/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 46, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.658086913470 -7.166E+01 4.165E-07 4.738E-01
|
|
ETOT 2 -71.657976346549 1.106E-04 4.975E-09 5.275E-01
|
|
ETOT 3 -71.659234724386 -1.258E-03 1.132E-07 9.395E-04
|
|
|
|
At SCF step 3 vres2 = 9.39E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.21479913E-03 sigma(3 2)= -4.34764322E-05
|
|
sigma(2 2)= -3.83947089E-03 sigma(3 1)= -1.06143179E-04
|
|
sigma(3 3)= -4.11564670E-03 sigma(2 1)= -1.50643407E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 46, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.258E-03, res2: 9.395E-04, residm: 1.132E-07, diffor: null, }
|
|
etotal : -7.16592347E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.09595691E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.21479913E-03, -1.50643407E-04, -1.06143179E-04, ]
|
|
- [ -1.50643407E-04, -3.83947089E-03, -4.34764322E-05, ]
|
|
- [ -1.06143179E-04, -4.34764322E-05, -4.11564670E-03, ]
|
|
pressure_GPa: 1.1935E+02
|
|
xred :
|
|
- [ 2.5414E-02, 8.3608E-03, -8.3940E-03, Al]
|
|
- [ -1.5369E-02, 2.4020E-01, 2.1420E-01, Al]
|
|
- [ 2.5332E-01, -6.9027E-03, 2.7511E-01, Al]
|
|
- [ 2.3217E-01, 2.5387E-01, 9.3239E-05, Al]
|
|
- [ 3.2499E-02, 9.1129E-02, 4.8962E-01, Al]
|
|
- [ 3.1118E-02, 2.6786E-01, 7.7480E-01, Al]
|
|
- [ 2.2387E-01, 5.1858E-03, 7.3888E-01, Al]
|
|
- [ 2.6437E-01, 2.6815E-01, 4.9966E-01, Al]
|
|
- [ 1.9082E-02, 5.4619E-01, -3.4888E-04, Al]
|
|
- [ 1.5245E-02, 7.7277E-01, 2.8167E-01, Al]
|
|
- [ 2.2041E-01, 5.3147E-01, 2.4480E-01, Al]
|
|
- [ 2.4772E-01, 7.6877E-01, -3.4855E-02, Al]
|
|
- [ -7.9343E-03, 4.7876E-01, 4.6188E-01, Al]
|
|
- [ -9.3514E-03, 7.0769E-01, 7.2484E-01, Al]
|
|
- [ 2.8238E-01, 4.8889E-01, 7.2115E-01, Al]
|
|
- [ 2.5686E-01, 7.5561E-01, 5.2719E-01, Al]
|
|
- [ 5.1939E-01, -3.6882E-02, 1.5778E-02, Al]
|
|
- [ 5.1890E-01, 2.1004E-01, 2.6286E-01, Al]
|
|
- [ 7.5153E-01, -3.5823E-02, 2.2894E-01, Al]
|
|
- [ 7.4649E-01, 2.5026E-01, -4.9453E-04, Al]
|
|
- [ 5.2572E-01, -6.7848E-03, 5.1753E-01, Al]
|
|
- [ 4.8670E-01, 2.1832E-01, 7.4466E-01, Al]
|
|
- [ 7.7471E-01, 7.4431E-03, 7.7301E-01, Al]
|
|
- [ 7.6210E-01, 2.7542E-01, 4.9221E-01, Al]
|
|
- [ 4.8131E-01, 4.8530E-01, -7.1275E-03, Al]
|
|
- [ 4.6178E-01, 7.4070E-01, 2.6705E-01, Al]
|
|
- [ 7.1137E-01, 5.0973E-01, 2.6730E-01, Al]
|
|
- [ 7.2470E-01, 7.1841E-01, 1.9086E-02, Al]
|
|
- [ 5.0166E-01, 5.1175E-01, 5.3104E-01, Al]
|
|
- [ 5.1742E-01, 7.6984E-01, 7.2397E-01, Al]
|
|
- [ 6.9875E-01, 4.9045E-01, 7.5898E-01, Al]
|
|
- [ 7.4567E-01, 7.1384E-01, 4.9492E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.20007879E-02, -6.37025808E-02, 3.34358090E-02, ]
|
|
- [ 8.42265612E-03, 6.01192479E-02, 3.87431139E-02, ]
|
|
- [ 2.69639313E-02, 3.82777524E-02, -4.97962143E-02, ]
|
|
- [ 1.18342417E-01, 1.05471289E-02, 5.50879230E-02, ]
|
|
- [ -1.34700833E-01, -1.42829372E-01, 2.35807929E-02, ]
|
|
- [ -1.16383037E-01, 4.59066819E-02, -6.53397795E-02, ]
|
|
- [ 6.40068131E-02, -1.37843940E-02, -9.19307793E-03, ]
|
|
- [ 7.85183617E-02, 1.65310741E-02, -5.93029643E-02, ]
|
|
- [ -6.76594551E-02, -7.94623255E-02, 3.72218765E-03, ]
|
|
- [ -4.85597029E-02, -1.09000412E-03, -1.90627465E-02, ]
|
|
- [ 8.28012807E-02, -8.05286842E-02, 5.52437447E-03, ]
|
|
- [ 3.92818078E-02, -2.97232108E-02, 3.02516567E-02, ]
|
|
- [ 4.01381261E-02, 3.40628381E-02, 6.10749694E-02, ]
|
|
- [ -7.40426972E-03, 4.48904464E-02, 7.75268682E-03, ]
|
|
- [ -1.08011341E-01, 4.21746912E-02, 1.31541539E-01, ]
|
|
- [ -2.92825486E-02, 2.53526271E-03, -3.96596358E-02, ]
|
|
- [ -7.34949508E-02, 7.31533255E-02, -5.24683777E-02, ]
|
|
- [ -2.91757195E-02, 5.70710965E-02, -2.68052317E-02, ]
|
|
- [ 3.27391119E-02, 4.81066280E-02, 7.64796792E-02, ]
|
|
- [ -2.66910629E-02, 1.87603001E-02, -8.29410071E-03, ]
|
|
- [ -8.98135969E-03, 2.51815842E-02, -7.44585005E-02, ]
|
|
- [ 3.57925148E-02, 2.97451576E-02, 4.73003026E-02, ]
|
|
- [ -5.31047183E-03, -2.01807339E-02, -5.80514953E-02, ]
|
|
- [ -6.80763423E-02, -7.30097025E-02, 4.30591899E-02, ]
|
|
- [ -1.98837813E-02, 2.27285104E-03, 5.67042850E-02, ]
|
|
- [ 6.38712901E-02, 1.15524051E-02, -2.03323545E-02, ]
|
|
- [ 2.67605442E-02, -6.97285418E-02, -8.39932349E-02, ]
|
|
- [ 4.97994117E-02, 1.46874112E-04, -5.54203811E-02, ]
|
|
- [ -1.28623850E-02, -5.95076988E-02, -1.63752493E-01, ]
|
|
- [ -2.30748796E-02, -1.58097038E-02, 1.18879441E-01, ]
|
|
- [ 1.31354737E-01, -1.56051247E-02, 3.09007621E-02, ]
|
|
- [ 4.27599251E-02, 1.03926731E-01, 2.18918750E-02, ]
|
|
force_length_stats: {min: 3.36623500E-02, max: 1.97738710E-01, mean: 9.51928960E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.39010171
|
|
2 2.00000 1.37328723
|
|
3 2.00000 1.31448077
|
|
4 2.00000 1.30662007
|
|
5 2.00000 1.40151155
|
|
6 2.00000 1.44897682
|
|
7 2.00000 1.32627201
|
|
8 2.00000 1.48973997
|
|
9 2.00000 1.25178040
|
|
10 2.00000 1.37640481
|
|
11 2.00000 1.37550267
|
|
12 2.00000 1.32585677
|
|
13 2.00000 1.31499252
|
|
14 2.00000 1.22227821
|
|
15 2.00000 1.46450500
|
|
16 2.00000 1.34552678
|
|
17 2.00000 1.34847829
|
|
18 2.00000 1.21418901
|
|
19 2.00000 1.34326184
|
|
20 2.00000 1.26087727
|
|
21 2.00000 1.33629215
|
|
22 2.00000 1.29976140
|
|
23 2.00000 1.23016899
|
|
24 2.00000 1.27318974
|
|
25 2.00000 1.25016980
|
|
26 2.00000 1.33148394
|
|
27 2.00000 1.34852613
|
|
28 2.00000 1.39089975
|
|
29 2.00000 1.55209720
|
|
30 2.00000 1.51686072
|
|
31 2.00000 1.40178013
|
|
32 2.00000 1.38694886
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.25559744011617E-01 1.07102061450020E-01 -1.07527220496734E-01
|
|
-1.96876614750800E-01 3.07696069860620E+00 2.74389950916299E+00
|
|
3.24504430268450E+00 -8.84233917871286E-02 3.52410649161454E+00
|
|
2.97411245102623E+00 3.25207814872787E+00 1.19439737186255E-03
|
|
4.16315293397471E-01 1.16735890376870E+00 6.27204299832168E+00
|
|
3.98626811757644E-01 3.43124088932223E+00 9.92523543552443E+00
|
|
2.86783361649506E+00 6.64300653963066E-02 9.46505948325469E+00
|
|
3.38656041973399E+00 3.43500221746000E+00 6.40069234422361E+00
|
|
2.44434995257317E-01 6.99673984719596E+00 -4.46913072869243E-03
|
|
1.95287476236148E-01 9.89919398223461E+00 3.60816151572691E+00
|
|
2.82341597953806E+00 6.80817646475453E+00 3.13594972633541E+00
|
|
3.17327117199936E+00 9.84789700003352E+00 -4.46489056409701E-01
|
|
-1.01638224888382E-01 6.13290820223239E+00 5.91671832226257E+00
|
|
-1.19791026745823E-01 9.06545155773642E+00 9.28524674312378E+00
|
|
3.61733383387060E+00 6.26267960428507E+00 9.23786755216763E+00
|
|
3.29033669984172E+00 9.67933084319929E+00 6.75331866892386E+00
|
|
6.65332736745148E+00 -4.72456680881878E-01 2.02111831354397E-01
|
|
6.64713559630438E+00 2.69061950465300E+00 3.36722772046166E+00
|
|
9.62710291597896E+00 -4.58898683685141E-01 2.93267659192094E+00
|
|
9.56248951423077E+00 3.20584167118265E+00 -6.33490273937149E-03
|
|
6.73450087027421E+00 -8.69132887767505E-02 6.62950025523094E+00
|
|
6.23461499805334E+00 2.79667365398759E+00 9.53908164378387E+00
|
|
9.92408147921313E+00 9.53459240249206E-02 9.90223076891946E+00
|
|
9.76252263776179E+00 3.52816713397179E+00 6.30516282236790E+00
|
|
6.16554166212706E+00 6.21665169264528E+00 -9.13034230923555E-02
|
|
5.91541339858250E+00 9.48833623202366E+00 3.42088437390741E+00
|
|
9.11264847159020E+00 6.52960014559785E+00 3.42409368029236E+00
|
|
9.28337636384523E+00 9.20285340685172E+00 2.44493914418416E-01
|
|
6.42632564544306E+00 6.55550714834084E+00 6.80266764888306E+00
|
|
6.62816228356353E+00 9.86160027456181E+00 9.27402815698282E+00
|
|
8.95094994749172E+00 6.28267725986766E+00 9.72252843573226E+00
|
|
9.55197991862446E+00 9.14426751101957E+00 6.33994270119794E+00
|
|
Reduced coordinates (xred)
|
|
2.54144999228428E-02 8.36081666276501E-03 -8.39400628389801E-03
|
|
-1.53689785129430E-02 2.40199898407978E-01 2.14199805555269E-01
|
|
2.53321178976152E-01 -6.90268476089997E-03 2.75105893178341E-01
|
|
2.32171151524296E-01 2.53870269221535E-01 9.32394513553905E-05
|
|
3.24992422636590E-02 9.11287200443952E-02 4.89620842960319E-01
|
|
3.11184084119940E-02 2.67856431641080E-01 7.74803703007372E-01
|
|
2.23874599258006E-01 5.18579745482487E-03 7.38880521721678E-01
|
|
2.64368494905073E-01 2.68150056007807E-01 4.99663727105668E-01
|
|
1.90815765228194E-02 5.46193586822480E-01 -3.48878277025170E-04
|
|
1.52449239840865E-02 7.72770802672491E-01 2.81667565630516E-01
|
|
2.20407180291808E-01 5.31473572580369E-01 2.44804818605419E-01
|
|
2.47718280405883E-01 7.68766354413233E-01 -3.48547272763233E-02
|
|
-7.93428765717269E-03 4.78759422500576E-01 4.61882773010349E-01
|
|
-9.35136820810483E-03 7.07685523632819E-01 7.24843617730193E-01
|
|
2.82383593588649E-01 4.88889898851294E-01 7.21145007975615E-01
|
|
2.56856885233546E-01 7.55607403840694E-01 5.27191152921457E-01
|
|
5.19385430714402E-01 -3.68818642374612E-02 1.57776605272754E-02
|
|
5.18902076214237E-01 2.10040554617721E-01 2.62859306827608E-01
|
|
7.51530282277827E-01 -3.58234725749525E-02 2.28936502101557E-01
|
|
7.46486300876719E-01 2.50260864260941E-01 -4.94527926570764E-04
|
|
5.25722160052631E-01 -6.78480006063626E-03 5.17525390728411E-01
|
|
4.86699063079886E-01 2.18319567056018E-01 7.44658988585782E-01
|
|
7.74713620547473E-01 7.44308540397506E-03 7.73007866426187E-01
|
|
7.62101689130507E-01 2.75422883214035E-01 4.92206309318337E-01
|
|
4.81306921321395E-01 4.85296775382145E-01 -7.12751156068349E-03
|
|
4.61780905431889E-01 7.40697598128311E-01 2.67047960492382E-01
|
|
7.11369904105402E-01 5.09726787322236E-01 2.67298491826101E-01
|
|
7.24697608418831E-01 7.18411663298339E-01 1.90861759889474E-02
|
|
5.01664765452229E-01 5.11749191907950E-01 5.31043532309372E-01
|
|
5.17420943291454E-01 7.69836087007167E-01 7.23967849881563E-01
|
|
6.98747068500524E-01 4.90450996086468E-01 7.58979581243736E-01
|
|
7.45665879674041E-01 7.13838213194346E-01 4.94921366213734E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.63752E-01 5.95073E-02 (free atoms)
|
|
-6.20007878505313E-02 -6.37025807986915E-02 3.34358089897224E-02
|
|
8.42265611894950E-03 6.01192478921205E-02 3.87431138555816E-02
|
|
2.69639313170144E-02 3.82777524460267E-02 -4.97962143246990E-02
|
|
1.18342416554583E-01 1.05471289399425E-02 5.50879229653480E-02
|
|
-1.34700832939051E-01 -1.42829371753805E-01 2.35807928636369E-02
|
|
-1.16383036860185E-01 4.59066819046115E-02 -6.53397794836751E-02
|
|
6.40068131433766E-02 -1.37843940075027E-02 -9.19307793413117E-03
|
|
7.85183616525745E-02 1.65310741359079E-02 -5.93029643338622E-02
|
|
-6.76594551440782E-02 -7.94623255323352E-02 3.72218765261932E-03
|
|
-4.85597028708563E-02 -1.09000412338510E-03 -1.90627464770978E-02
|
|
8.28012807303390E-02 -8.05286841801902E-02 5.52437447488135E-03
|
|
3.92818077726421E-02 -2.97232108118755E-02 3.02516566777118E-02
|
|
4.01381260942153E-02 3.40628381274998E-02 6.10749694092350E-02
|
|
-7.40426972131553E-03 4.48904464031709E-02 7.75268681992647E-03
|
|
-1.08011341122317E-01 4.21746911970990E-02 1.31541539112211E-01
|
|
-2.92825485987794E-02 2.53526270822440E-03 -3.96596358180268E-02
|
|
-7.34949507937603E-02 7.31533255467972E-02 -5.24683776866716E-02
|
|
-2.91757195496415E-02 5.70710964638458E-02 -2.68052316906586E-02
|
|
3.27391119402221E-02 4.81066279790252E-02 7.64796792336625E-02
|
|
-2.66910629161911E-02 1.87603001034174E-02 -8.29410071446847E-03
|
|
-8.98135969299873E-03 2.51815841815316E-02 -7.44585005207762E-02
|
|
3.57925147738925E-02 2.97451576337330E-02 4.73003025982329E-02
|
|
-5.31047183193577E-03 -2.01807338797049E-02 -5.80514952635335E-02
|
|
-6.80763422679318E-02 -7.30097025177046E-02 4.30591898544428E-02
|
|
-1.98837812588981E-02 2.27285103953716E-03 5.67042849752818E-02
|
|
6.38712901230580E-02 1.15524050549120E-02 -2.03323545378123E-02
|
|
2.67605442348350E-02 -6.97285418375554E-02 -8.39932348691521E-02
|
|
4.97994117023815E-02 1.46874111762027E-04 -5.54203811225069E-02
|
|
-1.28623849723861E-02 -5.95076987597188E-02 -1.63752492991927E-01
|
|
-2.30748796098117E-02 -1.58097037585144E-02 1.18879441107118E-01
|
|
1.31354736790885E-01 -1.56051246586119E-02 3.09007621397263E-02
|
|
4.27599250517002E-02 1.03926730750430E-01 2.18918750396597E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
7.94230092365305E-01 8.16030060031238E-01 -4.28312713158343E-01
|
|
-1.07894224883743E-01 -7.70127565498064E-01 -4.96299288490000E-01
|
|
-3.45407960170954E-01 -4.90338008833603E-01 6.37889505499394E-01
|
|
-1.51596635606421E+00 -1.35108721720663E-01 -7.05676293186108E-01
|
|
1.72551766994925E+00 1.82964425216624E+00 -3.02069956583188E-01
|
|
1.49086670217897E+00 -5.88064595198074E-01 8.37002575185878E-01
|
|
-8.19927276366654E-01 1.76578087236110E-01 1.17763328336220E-01
|
|
-1.00582021276948E+00 -2.11763059680980E-01 7.59670973116775E-01
|
|
8.66717620395642E-01 1.01791239006921E+00 -4.76812238300535E-02
|
|
6.22049793775669E-01 1.39629528205631E-02 2.44193782371623E-01
|
|
-1.06068440615564E+00 1.03157244434824E+00 -7.07672370232301E-02
|
|
-5.03199957567546E-01 3.80754330500125E-01 -3.87523722041489E-01
|
|
-5.14169395266898E-01 -4.36344956413273E-01 -7.82370358132300E-01
|
|
9.48486951300519E-02 -5.75046618424619E-01 -9.93119181632581E-02
|
|
1.38362527977688E+00 -5.40257794234839E-01 -1.68504711602743E+00
|
|
3.75109447550365E-01 -3.24767152923545E-02 5.08039934828923E-01
|
|
9.41470319668070E-01 -9.37094100254472E-01 6.72119918166264E-01
|
|
3.73740967430907E-01 -7.31080745701864E-01 3.43375017957336E-01
|
|
-4.19388023954245E-01 -6.16245904411313E-01 -9.79704690983217E-01
|
|
3.41912515956407E-01 -2.40319444324777E-01 1.06247430152341E-01
|
|
1.15051217667314E-01 -3.22576093365420E-01 9.53813391671143E-01
|
|
-4.58502114253563E-01 -3.81035469288120E-01 -6.05916876283364E-01
|
|
6.80271441670973E-02 2.58515200999019E-01 7.43639654325864E-01
|
|
8.72057944452206E-01 9.35254289251796E-01 -5.51588222035413E-01
|
|
2.54711237926485E-01 -2.91152218164710E-02 -7.26381890533360E-01
|
|
-8.18191226476373E-01 -1.47986308753423E-01 2.60457461629375E-01
|
|
-3.42802571648236E-01 8.93222620939085E-01 1.07595333867384E+00
|
|
-6.37930463907507E-01 -1.88145737167156E-03 7.09935082179313E-01
|
|
1.64767151496266E-01 7.62293621111998E-01 2.09766943522658E+00
|
|
2.95589207801688E-01 2.02522305146570E-01 -1.52284564058218E+00
|
|
-1.68265417829124E+00 1.99901646876818E-01 -3.95838763009894E-01
|
|
-5.47754639912280E-01 -1.33130142091301E+00 -2.80434919258040E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.41099E-03 4.30246E-04 (free atoms)
|
|
5.58543872202434E-04 1.00272455359363E-04 7.18088447467416E-04
|
|
-9.78499660334787E-05 2.81187913789260E-04 -5.30435113587178E-05
|
|
3.70083325761082E-04 -2.82660029856266E-04 4.50433386502129E-04
|
|
-2.17115594597235E-04 5.02704439132801E-04 1.31721282877804E-04
|
|
3.49091686895993E-04 2.86757400931663E-04 6.45216834289068E-05
|
|
5.46305968843963E-04 -2.88438206381295E-04 5.19702268879070E-04
|
|
-7.92737158917780E-04 3.70154877239236E-04 3.23409834107988E-04
|
|
3.29751385400803E-04 -2.54712425894182E-04 1.24337084025095E-04
|
|
4.62236882797946E-06 6.91511152535466E-04 -1.20963292015538E-04
|
|
-4.48737581921513E-04 6.55801387730519E-05 -5.61658536868090E-04
|
|
-1.00238002776291E-03 1.25840208856034E-05 4.53984262950915E-04
|
|
1.28493170303342E-04 5.21728468095300E-04 -2.74004329413748E-04
|
|
-4.48602180427231E-04 -4.08203548966176E-05 -2.80327184282013E-04
|
|
-4.48918044135844E-04 -1.11741626290492E-03 2.82379252731068E-04
|
|
-3.33343893329425E-04 -4.52767688054571E-04 -2.29607360658565E-04
|
|
3.71527629862380E-04 2.12348467861072E-04 -3.23700320826262E-04
|
|
1.39737253407704E-04 -1.75683263877262E-05 6.33853423191976E-04
|
|
-1.41019253551285E-04 -4.20689765545030E-04 -2.96576752006920E-04
|
|
9.75278063297941E-05 -1.41098821479658E-03 2.19934041901738E-04
|
|
1.23165292945620E-04 -5.27367987735269E-05 5.14486961083275E-05
|
|
4.23650990153715E-04 3.20736106090923E-04 -4.10553438949702E-04
|
|
5.92163457043590E-04 3.09960984052464E-06 2.38436358911759E-04
|
|
-3.51347554553633E-04 2.36156563037344E-04 -7.90304555976355E-04
|
|
-2.68606293486721E-04 6.31074063485776E-04 -2.91383983462861E-04
|
|
4.81160572368937E-04 -6.59031476545310E-05 -3.52344725294342E-04
|
|
5.67141575486381E-04 -1.08162990096229E-04 -1.33138456983138E-04
|
|
-2.24819971624945E-04 -2.15061376559052E-04 1.10727546813110E-05
|
|
-7.35512684602861E-04 2.56722217247457E-04 -2.81097853124805E-04
|
|
6.57583594109900E-04 1.09083759110822E-04 1.02511590162491E-03
|
|
4.03223575074725E-04 5.71365073170119E-05 -5.61079746274922E-04
|
|
-3.76343767698484E-05 2.60555700148829E-04 1.41789928966298E-04
|
|
-5.95148943303629E-04 -1.91468273080967E-04 -4.30444560860734E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16592347243855E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 3.23013E-02
|
|
Relative = 4.50661E-04
|
|
|
|
--- Iteration: (47/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 47, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.649252351604 -7.165E+01 3.587E-07 5.127E-01
|
|
ETOT 2 -71.649097486969 1.549E-04 3.049E-08 5.860E-01
|
|
ETOT 3 -71.650491637398 -1.394E-03 1.121E-08 8.996E-04
|
|
|
|
At SCF step 3 vres2 = 9.00E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.19647196E-03 sigma(3 2)= -2.34985432E-05
|
|
sigma(2 2)= -3.85991143E-03 sigma(3 1)= -1.07735730E-04
|
|
sigma(3 3)= -4.15140224E-03 sigma(2 1)= -1.16734531E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 47, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.394E-03, res2: 8.996E-04, residm: 1.121E-08, diffor: null, }
|
|
etotal : -7.16504916E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10255061E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.19647196E-03, -1.16734531E-04, -1.07735730E-04, ]
|
|
- [ -1.16734531E-04, -3.85991143E-03, -2.34985432E-05, ]
|
|
- [ -1.07735730E-04, -2.34985432E-05, -4.15140224E-03, ]
|
|
pressure_GPa: 1.1972E+02
|
|
xred :
|
|
- [ 2.8685E-02, 7.6301E-03, -1.6516E-03, Al]
|
|
- [ -1.5930E-02, 2.4399E-01, 2.1465E-01, Al]
|
|
- [ 2.5705E-01, -8.2566E-03, 2.7759E-01, Al]
|
|
- [ 2.3316E-01, 2.5821E-01, 2.4202E-03, Al]
|
|
- [ 3.2212E-02, 8.9933E-02, 4.9078E-01, Al]
|
|
- [ 3.2930E-02, 2.6657E-01, 7.7754E-01, Al]
|
|
- [ 2.1880E-01, 7.9568E-03, 7.4139E-01, Al]
|
|
- [ 2.6893E-01, 2.6644E-01, 4.9926E-01, Al]
|
|
- [ 1.7488E-02, 5.4995E-01, -1.3215E-03, Al]
|
|
- [ 1.0295E-02, 7.7329E-01, 2.7655E-01, Al]
|
|
- [ 2.1399E-01, 5.2951E-01, 2.4872E-01, Al]
|
|
- [ 2.4968E-01, 7.7242E-01, -3.6363E-02, Al]
|
|
- [ -1.0649E-02, 4.7924E-01, 4.6099E-01, Al]
|
|
- [ -1.3242E-02, 6.9958E-01, 7.2752E-01, Al]
|
|
- [ 2.7699E-01, 4.8611E-01, 7.2250E-01, Al]
|
|
- [ 2.5929E-01, 7.5743E-01, 5.2345E-01, Al]
|
|
- [ 5.1876E-01, -3.5312E-02, 1.9789E-02, Al]
|
|
- [ 5.1697E-01, 2.0797E-01, 2.5982E-01, Al]
|
|
- [ 7.5317E-01, -4.6389E-02, 2.3257E-01, Al]
|
|
- [ 7.4683E-01, 2.5035E-01, -2.6089E-04, Al]
|
|
- [ 5.2900E-01, -3.5338E-03, 5.1226E-01, Al]
|
|
- [ 4.9249E-01, 2.1913E-01, 7.4778E-01, Al]
|
|
- [ 7.7154E-01, 8.8567E-03, 7.6499E-01, Al]
|
|
- [ 7.5822E-01, 2.7894E-01, 4.9083E-01, Al]
|
|
- [ 4.8489E-01, 4.8482E-01, -8.6781E-03, Al]
|
|
- [ 4.6812E-01, 7.4025E-01, 2.6545E-01, Al]
|
|
- [ 7.1020E-01, 5.0626E-01, 2.6547E-01, Al]
|
|
- [ 7.1982E-01, 7.2063E-01, 1.5471E-02, Al]
|
|
- [ 5.0696E-01, 5.1128E-01, 5.3555E-01, Al]
|
|
- [ 5.2023E-01, 7.6977E-01, 7.2219E-01, Al]
|
|
- [ 7.0145E-01, 4.9224E-01, 7.6082E-01, Al]
|
|
- [ 7.4166E-01, 7.1475E-01, 4.9192E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.98271237E-02, -5.43691759E-02, 2.22756047E-02, ]
|
|
- [ 5.81177601E-03, 5.11045184E-02, 4.24400936E-02, ]
|
|
- [ 1.30251678E-02, 3.39591168E-02, -5.23830365E-02, ]
|
|
- [ 1.17002697E-01, 5.65589036E-03, 5.63010709E-02, ]
|
|
- [ -1.34521649E-01, -1.26260460E-01, 1.35290027E-02, ]
|
|
- [ -1.31601417E-01, 4.76637526E-02, -6.74615241E-02, ]
|
|
- [ 8.18064178E-02, -2.40621617E-02, -1.94192818E-02, ]
|
|
- [ 6.59133458E-02, 1.43828231E-02, -5.53341347E-02, ]
|
|
- [ -6.08871864E-02, -8.59380580E-02, 1.96008955E-02, ]
|
|
- [ -1.93686684E-02, -1.05343230E-02, -7.23001774E-03, ]
|
|
- [ 1.09050807E-01, -6.25237917E-02, -7.82389886E-03, ]
|
|
- [ 3.82204352E-02, -4.76879965E-02, 3.18740620E-02, ]
|
|
- [ 3.80544757E-02, 3.29356572E-02, 7.17164814E-02, ]
|
|
- [ 8.62763837E-04, 6.25451148E-02, -1.79284328E-02, ]
|
|
- [ -8.30871480E-02, 5.50623581E-02, 1.11439549E-01, ]
|
|
- [ -3.79138636E-02, -4.59104423E-03, -2.07701514E-02, ]
|
|
- [ -6.75209719E-02, 7.71584946E-02, -6.30261875E-02, ]
|
|
- [ -1.83020399E-02, 6.41329498E-02, -2.86976739E-02, ]
|
|
- [ 1.55543448E-02, 8.34268366E-02, 6.59420078E-02, ]
|
|
- [ -2.24620299E-02, 8.37478453E-03, -9.84317140E-03, ]
|
|
- [ -1.61238300E-02, 1.52672741E-02, -5.03708920E-02, ]
|
|
- [ 1.84380699E-02, 2.26337798E-02, 3.79681449E-02, ]
|
|
- [ 1.48281458E-02, -1.83461845E-02, -3.46187170E-02, ]
|
|
- [ -5.58008872E-02, -8.76975385E-02, 4.80921413E-02, ]
|
|
- [ -3.45746388E-02, 3.56599852E-03, 5.85095715E-02, ]
|
|
- [ 3.57241457E-02, -3.55574879E-03, -1.67726049E-02, ]
|
|
- [ 2.90831702E-02, -5.75107206E-02, -8.96974042E-02, ]
|
|
- [ 6.04512690E-02, -9.13814048E-03, -5.32347892E-02, ]
|
|
- [ -5.04085772E-02, -6.47975367E-02, -1.59564119E-01, ]
|
|
- [ -3.42845591E-02, 7.30101843E-04, 1.19035778E-01, ]
|
|
- [ 1.39448816E-01, -2.05148051E-02, 3.15942777E-02, ]
|
|
- [ 6.34087435E-02, 9.89282342E-02, 2.38573569E-02, ]
|
|
force_length_stats: {min: 2.32032419E-02, max: 1.84988680E-01, mean: 9.36896720E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.31965308
|
|
2 2.00000 1.32784428
|
|
3 2.00000 1.30247201
|
|
4 2.00000 1.33412098
|
|
5 2.00000 1.36792083
|
|
6 2.00000 1.46417912
|
|
7 2.00000 1.34990542
|
|
8 2.00000 1.45267247
|
|
9 2.00000 1.26865956
|
|
10 2.00000 1.35040216
|
|
11 2.00000 1.37496290
|
|
12 2.00000 1.30043512
|
|
13 2.00000 1.35912989
|
|
14 2.00000 1.24902631
|
|
15 2.00000 1.48514660
|
|
16 2.00000 1.32065082
|
|
17 2.00000 1.36956735
|
|
18 2.00000 1.25931925
|
|
19 2.00000 1.24380478
|
|
20 2.00000 1.26156259
|
|
21 2.00000 1.36294921
|
|
22 2.00000 1.26963366
|
|
23 2.00000 1.17783277
|
|
24 2.00000 1.29464898
|
|
25 2.00000 1.27978662
|
|
26 2.00000 1.35457227
|
|
27 2.00000 1.35659374
|
|
28 2.00000 1.40171541
|
|
29 2.00000 1.54067768
|
|
30 2.00000 1.53099401
|
|
31 2.00000 1.41452759
|
|
32 2.00000 1.39400116
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.67453066336588E-01 9.77409527724693E-02 -2.11570114312204E-02
|
|
-2.04057002603933E-01 3.12545284862402E+00 2.74962711935285E+00
|
|
3.29283597979397E+00 -1.05767576217677E-01 3.55588628253567E+00
|
|
2.98680117395887E+00 3.30761830226973E+00 3.10027047839442E-02
|
|
4.12639975658428E-01 1.15204554460805E+00 6.28692966556043E+00
|
|
4.21838806821913E-01 3.41473315925694E+00 9.96029563337377E+00
|
|
2.80287308374104E+00 1.01926054731027E-01 9.49726798901438E+00
|
|
3.44494385563569E+00 3.41310989092484E+00 6.39552063998204E+00
|
|
2.24020331547556E-01 7.04483680606795E+00 -1.69283945040830E-02
|
|
1.31883510333799E-01 9.90582453760125E+00 3.54263401383800E+00
|
|
2.74122096078303E+00 6.78302422566731E+00 3.18606523469299E+00
|
|
3.19843735838563E+00 9.89472682052121E+00 -4.65816256367860E-01
|
|
-1.36412779807377E-01 6.13906821959124E+00 5.90529441454870E+00
|
|
-1.69634544638390E-01 8.96164701215566E+00 9.31956801085338E+00
|
|
3.54826477524806E+00 6.22701838106572E+00 9.25524766070634E+00
|
|
3.32145018307949E+00 9.70264535623861E+00 6.70544922640996E+00
|
|
6.64533609597290E+00 -4.52345042173951E-01 2.53495853014946E-01
|
|
6.62234112359609E+00 2.66404710270926E+00 3.32823316370131E+00
|
|
9.64812243366997E+00 -5.94242330598883E-01 2.97927223374289E+00
|
|
9.56691288537153E+00 3.20702403357221E+00 -3.34195744015383E-03
|
|
6.77651225689343E+00 -4.52674535389131E-02 6.56209427204203E+00
|
|
6.30879710423595E+00 2.80708775343027E+00 9.57903982228591E+00
|
|
9.88337011022925E+00 1.13454623380081E-01 9.79952958497755E+00
|
|
9.71279007188684E+00 3.57318605911781E+00 6.28748528009662E+00
|
|
6.21140957404608E+00 6.21049332815171E+00 -1.11165892318230E-01
|
|
5.99666570765955E+00 9.48261386039733E+00 3.40043619818744E+00
|
|
9.09761429315446E+00 6.48517022076737E+00 3.40073096488946E+00
|
|
9.22094487261810E+00 9.23131042104875E+00 1.98189165341968E-01
|
|
6.49414132847401E+00 6.54950438485944E+00 6.86033480289033E+00
|
|
6.66414031531438E+00 9.86077896757420E+00 9.25121309974246E+00
|
|
8.98562391591206E+00 6.30554206836220E+00 9.74606253705035E+00
|
|
9.50071917669159E+00 9.15599146706335E+00 6.30150393844641E+00
|
|
Reduced coordinates (xred)
|
|
2.86848607600771E-02 7.63005095803819E-03 -1.65160120462299E-03
|
|
-1.59295083999948E-02 2.43985390212648E-01 2.14646925788669E-01
|
|
2.57051989054955E-01 -8.25664139091934E-03 2.77586751173745E-01
|
|
2.33161684149795E-01 2.58205956461337E-01 2.42019553348510E-03
|
|
3.22123322137727E-02 8.99332977836102E-02 4.90782955937582E-01
|
|
3.29304298846146E-02 2.66567771995077E-01 7.77540642730193E-01
|
|
2.18803519417723E-01 7.95675680960396E-03 7.41394846917594E-01
|
|
2.68926140174527E-01 2.66441053155725E-01 4.99260003121159E-01
|
|
1.74879259599966E-02 5.49948228420605E-01 -1.32149840000648E-03
|
|
1.02953559979546E-02 7.73288410429449E-01 2.76552225904606E-01
|
|
2.13990707321079E-01 5.29510087874107E-01 2.48717036275799E-01
|
|
2.49682853894272E-01 7.72422078104701E-01 -3.63634860552584E-02
|
|
-1.06489289467117E-02 4.79240298172618E-01 4.60990976935886E-01
|
|
-1.32423532114278E-02 6.99582124290059E-01 7.27522873602918E-01
|
|
2.76991785733650E-01 4.86106040676481E-01 7.22501768985662E-01
|
|
2.59285728577634E-01 7.57427428277800E-01 5.23454272163150E-01
|
|
5.18761599997885E-01 -3.53118690221664E-02 1.97889034359833E-02
|
|
5.16966520187049E-01 2.07966206300489E-01 2.59815235261617E-01
|
|
7.53171150169397E-01 -4.63889407181017E-02 2.32573944866736E-01
|
|
7.46831606976700E-01 2.50353164213287E-01 -2.60886607350026E-04
|
|
5.29001737462407E-01 -3.53375905846316E-03 5.12263409214834E-01
|
|
4.92490015943477E-01 2.19132533444986E-01 7.47778284331453E-01
|
|
7.71535527730621E-01 8.85672313661832E-03 7.64990599920183E-01
|
|
7.58219365486873E-01 2.78937241148931E-01 4.90826329437675E-01
|
|
4.84887554570342E-01 4.84816028739400E-01 -8.67805560641917E-03
|
|
4.68123786702541E-01 7.40250886838199E-01 2.65451693847575E-01
|
|
7.10196275812214E-01 5.06258409115329E-01 2.65474704519084E-01
|
|
7.19823955707892E-01 7.20633132010051E-01 1.54714414786861E-02
|
|
5.06958729779392E-01 5.11280592104562E-01 5.35545261740073E-01
|
|
5.20229532811427E-01 7.69771972488228E-01 7.22186814968186E-01
|
|
7.01453857604376E-01 4.92235914782373E-01 7.60816747622978E-01
|
|
7.41664260475534E-01 7.14753432245383E-01 4.91920682158190E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59564E-01 5.92990E-02 (free atoms)
|
|
-7.98271237041296E-02 -5.43691758934019E-02 2.22756046621749E-02
|
|
5.81177601034296E-03 5.11045183621382E-02 4.24400935853285E-02
|
|
1.30251678039985E-02 3.39591168389059E-02 -5.23830364530403E-02
|
|
1.17002696587569E-01 5.65589035638779E-03 5.63010708978908E-02
|
|
-1.34521649174494E-01 -1.26260459629552E-01 1.35290027282571E-02
|
|
-1.31601416689191E-01 4.76637525733475E-02 -6.74615241407657E-02
|
|
8.18064177944574E-02 -2.40621617310981E-02 -1.94192818146306E-02
|
|
6.59133458177518E-02 1.43828230530679E-02 -5.53341346644929E-02
|
|
-6.08871863833203E-02 -8.59380579792204E-02 1.96008954931650E-02
|
|
-1.93686684104860E-02 -1.05343230387735E-02 -7.23001774284320E-03
|
|
1.09050806746251E-01 -6.25237917142930E-02 -7.82389885868009E-03
|
|
3.82204351927309E-02 -4.76879965439423E-02 3.18740619975879E-02
|
|
3.80544757127740E-02 3.29356572264814E-02 7.17164814229955E-02
|
|
8.62763836936178E-04 6.25451147746524E-02 -1.79284327675243E-02
|
|
-8.30871479981537E-02 5.50623581216137E-02 1.11439548833561E-01
|
|
-3.79138636469649E-02 -4.59104422561977E-03 -2.07701513910220E-02
|
|
-6.75209719434017E-02 7.71584945817620E-02 -6.30261875490574E-02
|
|
-1.83020399212439E-02 6.41329498363703E-02 -2.86976739304344E-02
|
|
1.55543447842648E-02 8.34268366210058E-02 6.59420077949476E-02
|
|
-2.24620298969255E-02 8.37478453079161E-03 -9.84317139609130E-03
|
|
-1.61238300137258E-02 1.52672741267817E-02 -5.03708919688913E-02
|
|
1.84380699286643E-02 2.26337798034540E-02 3.79681448790131E-02
|
|
1.48281458488770E-02 -1.83461844507951E-02 -3.46187170465814E-02
|
|
-5.58008871719397E-02 -8.76975385298329E-02 4.80921412564782E-02
|
|
-3.45746387807826E-02 3.56599852116974E-03 5.85095714552148E-02
|
|
3.57241457222178E-02 -3.55574878779350E-03 -1.67726049434818E-02
|
|
2.90831702212284E-02 -5.75107205772991E-02 -8.96974041936021E-02
|
|
6.04512690167986E-02 -9.13814048096700E-03 -5.32347892389309E-02
|
|
-5.04085771572269E-02 -6.47975367168073E-02 -1.59564118974867E-01
|
|
-3.42845591075958E-02 7.30101842794068E-04 1.19035777505955E-01
|
|
1.39448815517558E-01 -2.05148050831903E-02 3.15942776971315E-02
|
|
6.34087434571604E-02 9.89282342118624E-02 2.38573568652348E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.02258545464990E+00 6.96469143194479E-01 -2.85350495722461E-01
|
|
-7.44488506924933E-02 -6.54648880218990E-01 -5.43657598828059E-01
|
|
-1.66852399569220E-01 -4.35016286706384E-01 6.71026696963447E-01
|
|
-1.49880454328676E+00 -7.24519554653276E-02 -7.21216718201981E-01
|
|
1.72322232592526E+00 1.61739648785456E+00 -1.73306524948973E-01
|
|
1.68581414778854E+00 -6.10572670464581E-01 8.64182124243208E-01
|
|
-1.04794021194700E+00 3.08236291775366E-01 2.48761000045418E-01
|
|
-8.44349959925401E-01 -1.84243963309799E-01 7.08830265052154E-01
|
|
7.79964857570333E-01 1.10086652271381E+00 -2.51087471267444E-01
|
|
2.48112642338326E-01 1.34944678126689E-01 9.26165272858214E-02
|
|
-1.39694083441947E+00 8.00929771860094E-01 1.00224144379692E-01
|
|
-4.89603774818883E-01 6.10883235727901E-01 -4.08306734189101E-01
|
|
-4.87477833880635E-01 -4.21905769071227E-01 -9.18688127028572E-01
|
|
-1.10520047511524E-02 -8.01202920263298E-01 2.29663223751987E-01
|
|
1.06434636585635E+00 -7.05348807537871E-01 -1.42754062055792E+00
|
|
4.85676593317621E-01 5.88112765301893E-02 2.66065639318992E-01
|
|
8.64943650594976E-01 -9.88400315592372E-01 8.07365462503425E-01
|
|
2.34449131391134E-01 -8.21543087403904E-01 3.67617203048865E-01
|
|
-1.99251156686432E-01 -1.06869777711508E+00 -8.44717119853279E-01
|
|
2.87738602979616E-01 -1.07280989839441E-01 1.26091025583930E-01
|
|
2.06546262475828E-01 -1.95573781564073E-01 6.45251126121497E-01
|
|
-2.36191675786190E-01 -2.89938719282246E-01 -4.86371935900157E-01
|
|
-1.89948548324114E-01 2.35014622814685E-01 4.43465765366707E-01
|
|
7.14809364672547E-01 1.12340546856716E+00 -6.16060329495486E-01
|
|
4.42901122781826E-01 -4.56804410561844E-02 -7.49507610341302E-01
|
|
-4.57626306701611E-01 4.55491419716348E-02 2.14857069326002E-01
|
|
-3.72555410533935E-01 7.36712330595202E-01 1.14902374772004E+00
|
|
-7.74380756105191E-01 1.17059579561187E-01 6.81937650150705E-01
|
|
6.45733873384076E-01 8.30056445342302E-01 2.04401636406804E+00
|
|
4.39185202168302E-01 -9.35260460619201E-03 -1.52484830985128E+00
|
|
-1.78633932677992E+00 2.62794653115668E-01 -4.04722697300255E-01
|
|
-8.12266003686225E-01 -1.26727068025396E+00 -3.05612741443657E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.39929E-03 4.30246E-04 (free atoms)
|
|
4.80887485429617E-04 -2.88264151137881E-05 8.27942023972772E-04
|
|
-8.01881037253766E-05 4.22925969193642E-04 1.78741343348606E-05
|
|
4.49549806568381E-04 -2.11874567225300E-04 3.67597011221988E-04
|
|
6.63595055356442E-06 5.43511158486688E-04 2.41591235735293E-04
|
|
9.98882229662875E-05 -8.00040190172486E-06 1.24639062713730E-04
|
|
3.49610716412943E-04 -2.11262405993926E-04 4.16088700707622E-04
|
|
-7.13095980744600E-04 3.68169431111442E-04 3.30710717236589E-04
|
|
5.02972204770967E-04 -2.35210747072722E-04 8.51688990489472E-06
|
|
-1.35112087625191E-04 5.60492918578628E-04 -1.28097624190683E-04
|
|
-5.83441890379568E-04 6.72676577643673E-05 -6.34536015876857E-04
|
|
-9.04123420025042E-04 -1.69338635495371E-04 4.94473827756036E-04
|
|
2.11294641931722E-04 4.97422435646031E-04 -2.23524964550056E-04
|
|
-3.87688535194016E-04 2.69338315932845E-05 -1.75911681170082E-04
|
|
-4.89853915491071E-04 -1.08131806960372E-03 3.34612858718745E-04
|
|
-5.79697518949002E-04 -3.98600807447964E-04 4.00671445536168E-05
|
|
3.40151172954810E-04 2.30072148861137E-04 -4.37454647569644E-04
|
|
-5.22989532912223E-06 1.26518585327411E-04 5.65925718118649E-04
|
|
-2.17831255912500E-04 -3.23010806316198E-04 -3.61929171049971E-04
|
|
1.76550465767320E-04 -1.39928968932261E-03 3.87415274875904E-04
|
|
7.11982242266611E-05 -7.22140287217084E-06 3.82736321546225E-05
|
|
4.28313521341026E-04 3.90030874803225E-04 -5.97119102914243E-04
|
|
7.03934512561232E-04 7.37602729178210E-05 3.50766335762179E-04
|
|
-4.00852055799775E-04 2.01156145842450E-04 -9.65943828454051E-04
|
|
-4.27236335931256E-04 5.23237160369280E-04 -2.20048466364472E-04
|
|
4.77848696946511E-04 -6.37551217143723E-05 -2.55684272359131E-04
|
|
7.46017326707796E-04 -6.88123743053268E-05 -1.83427561314532E-04
|
|
-1.77147958152892E-04 -3.72649226145930E-04 -1.47969558155263E-04
|
|
-6.73456372124705E-04 2.83807674404469E-04 -4.05862919173100E-04
|
|
6.89734771076051E-04 4.31779527995708E-07 7.41443432400753E-04
|
|
3.82398325346976E-04 7.83280386028442E-06 -3.48180796651757E-04
|
|
2.12822252693040E-04 2.43975854470403E-04 2.03505837396298E-04
|
|
-5.54852972870788E-04 1.16239677725733E-05 -4.05753227770710E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16504916373982E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)= 8.74309E-03
|
|
Relative = 1.22017E-04
|
|
|
|
--- Iteration: (48/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 48, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.660463288537 -7.166E+01 1.582E-07 1.409E+00
|
|
ETOT 2 -71.659794192776 6.691E-04 1.600E-10 1.698E+00
|
|
ETOT 3 -71.663847084425 -4.053E-03 6.492E-09 1.018E-03
|
|
ETOT 4 -71.663849973086 -2.889E-06 1.420E-11 5.270E-05
|
|
|
|
At SCF step 4 vres2 = 5.27E-05 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.16046782E-03 sigma(3 2)= 7.39575202E-06
|
|
sigma(2 2)= -3.87481065E-03 sigma(3 1)= -9.15425753E-05
|
|
sigma(3 3)= -4.15633927E-03 sigma(2 1)= -7.62113877E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 48, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.889E-06, res2: 5.270E-05, residm: 1.420E-11, diffor: null, }
|
|
etotal : -7.16638500E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10512863E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.16046782E-03, -7.62113877E-05, -9.15425753E-05, ]
|
|
- [ -7.62113877E-05, -3.87481065E-03, 7.39575202E-06, ]
|
|
- [ -9.15425753E-05, 7.39575202E-06, -4.15633927E-03, ]
|
|
pressure_GPa: 1.1956E+02
|
|
xred :
|
|
- [ 3.0687E-02, 6.0462E-03, 5.4168E-03, Al]
|
|
- [ -1.6397E-02, 2.4856E-01, 2.1576E-01, Al]
|
|
- [ 2.6097E-01, -9.0711E-03, 2.7923E-01, Al]
|
|
- [ 2.3599E-01, 2.6261E-01, 5.6248E-03, Al]
|
|
- [ 2.9809E-02, 8.6755E-02, 4.9215E-01, Al]
|
|
- [ 3.2664E-02, 2.6603E-01, 7.7921E-01, Al]
|
|
- [ 2.1504E-01, 1.0339E-02, 7.4359E-01, Al]
|
|
- [ 2.7450E-01, 2.6496E-01, 4.9799E-01, Al]
|
|
- [ 1.4942E-02, 5.5234E-01, -1.9821E-03, Al]
|
|
- [ 5.0590E-03, 7.7364E-01, 2.7134E-01, Al]
|
|
- [ 2.0931E-01, 5.2657E-01, 2.5249E-01, Al]
|
|
- [ 2.5224E-01, 7.7531E-01, -3.7365E-02, Al]
|
|
- [ -1.2755E-02, 4.8024E-01, 4.6123E-01, Al]
|
|
- [ -1.7106E-02, 6.9249E-01, 7.2991E-01, Al]
|
|
- [ 2.7031E-01, 4.8420E-01, 7.2561E-01, Al]
|
|
- [ 2.6111E-01, 7.5917E-01, 5.1940E-01, Al]
|
|
- [ 5.1708E-01, -3.2533E-02, 2.2793E-02, Al]
|
|
- [ 5.1475E-01, 2.0691E-01, 2.5633E-01, Al]
|
|
- [ 7.5505E-01, -5.5603E-02, 2.3724E-01, Al]
|
|
- [ 7.4682E-01, 2.5058E-01, -1.8303E-04, Al]
|
|
- [ 5.3202E-01, -5.4261E-05, 5.0623E-01, Al]
|
|
- [ 4.9855E-01, 2.2030E-01, 7.5148E-01, Al]
|
|
- [ 7.6860E-01, 9.9764E-03, 7.5646E-01, Al]
|
|
- [ 7.5347E-01, 2.8106E-01, 4.9021E-01, Al]
|
|
- [ 4.8791E-01, 4.8439E-01, -9.3020E-03, Al]
|
|
- [ 4.7501E-01, 7.3975E-01, 2.6360E-01, Al]
|
|
- [ 7.0948E-01, 5.0190E-01, 2.6225E-01, Al]
|
|
- [ 7.1592E-01, 7.2270E-01, 1.1032E-02, Al]
|
|
- [ 5.1144E-01, 5.0979E-01, 5.3752E-01, Al]
|
|
- [ 5.2249E-01, 7.6972E-01, 7.2229E-01, Al]
|
|
- [ 7.0635E-01, 4.9369E-01, 7.6314E-01, Al]
|
|
- [ 7.3868E-01, 7.1722E-01, 4.8931E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.68869418E-02, -3.83232698E-02, 1.15468259E-02, ]
|
|
- [ 3.72088475E-03, 3.93201275E-02, 4.17210369E-02, ]
|
|
- [ -3.02308371E-03, 2.85314035E-02, -5.41862552E-02, ]
|
|
- [ 1.00990510E-01, -4.27987503E-03, 4.87670102E-02, ]
|
|
- [ -1.20344852E-01, -1.05519949E-01, 3.07092086E-03, ]
|
|
- [ -1.36149922E-01, 4.37625839E-02, -5.94346756E-02, ]
|
|
- [ 9.28715407E-02, -2.98320070E-02, -2.46257819E-02, ]
|
|
- [ 4.22054938E-02, 8.04227587E-03, -4.46781123E-02, ]
|
|
- [ -4.95303249E-02, -9.09269167E-02, 3.80822953E-02, ]
|
|
- [ 1.93076014E-02, -2.86277366E-02, 4.20863764E-03, ]
|
|
- [ 1.25595542E-01, -4.35436781E-02, -2.11329119E-02, ]
|
|
- [ 3.32467460E-02, -6.37983381E-02, 3.30421537E-02, ]
|
|
- [ 2.94264062E-02, 2.90176020E-02, 7.94660980E-02, ]
|
|
- [ 9.53939795E-03, 8.24931282E-02, -4.10640089E-02, ]
|
|
- [ -4.95814497E-02, 6.27613101E-02, 8.40527650E-02, ]
|
|
- [ -4.04926965E-02, -1.29332954E-02, -3.77505637E-03, ]
|
|
- [ -5.41028759E-02, 7.56109453E-02, -6.81086176E-02, ]
|
|
- [ -7.57240887E-03, 7.32004919E-02, -3.03093920E-02, ]
|
|
- [ -1.00545669E-02, 1.19120363E-01, 4.49251882E-02, ]
|
|
- [ -1.55793884E-02, -2.92574280E-03, -9.70630385E-03, ]
|
|
- [ -2.31036739E-02, 2.57874258E-03, -2.28456307E-02, ]
|
|
- [ 2.25129937E-04, 1.78621343E-02, 2.59941489E-02, ]
|
|
- [ 3.02007865E-02, -1.75228599E-02, -1.39664940E-02, ]
|
|
- [ -3.86284008E-02, -9.63161310E-02, 4.96339763E-02, ]
|
|
- [ -4.34359674E-02, 6.68198538E-03, 5.46885053E-02, ]
|
|
- [ 7.42436317E-03, -1.35697823E-02, -1.34616260E-02, ]
|
|
- [ 3.38668036E-02, -4.01789918E-02, -8.55242648E-02, ]
|
|
- [ 6.74819813E-02, -8.25596438E-03, -4.57971501E-02, ]
|
|
- [ -7.96594148E-02, -6.08039490E-02, -1.38756393E-01, ]
|
|
- [ -4.38023885E-02, 1.10965148E-02, 1.07858251E-01, ]
|
|
- [ 1.30452197E-01, -2.56200212E-02, 2.35516379E-02, ]
|
|
- [ 7.53929723E-02, 8.28988990E-02, 2.67632233E-02, ]
|
|
force_length_stats: {min: 1.85873518E-02, max: 1.71160975E-01, mean: 8.97884499E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27702541
|
|
2 2.00000 1.37442405
|
|
3 2.00000 1.30867617
|
|
4 2.00000 1.33315009
|
|
5 2.00000 1.34655856
|
|
6 2.00000 1.40802605
|
|
7 2.00000 1.33881797
|
|
8 2.00000 1.41566563
|
|
9 2.00000 1.28883175
|
|
10 2.00000 1.33914023
|
|
11 2.00000 1.31479039
|
|
12 2.00000 1.29084389
|
|
13 2.00000 1.37572490
|
|
14 2.00000 1.26011637
|
|
15 2.00000 1.47353908
|
|
16 2.00000 1.30273548
|
|
17 2.00000 1.45761554
|
|
18 2.00000 1.25036679
|
|
19 2.00000 1.40053260
|
|
20 2.00000 1.26954522
|
|
21 2.00000 1.32410110
|
|
22 2.00000 1.20353920
|
|
23 2.00000 1.16045101
|
|
24 2.00000 1.33209754
|
|
25 2.00000 1.29418505
|
|
26 2.00000 1.37243663
|
|
27 2.00000 1.37017104
|
|
28 2.00000 1.39445998
|
|
29 2.00000 1.53560080
|
|
30 2.00000 1.51569510
|
|
31 2.00000 1.43552649
|
|
32 2.00000 1.42212224
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.93098275860057E-01 7.74515817414383E-02 6.93898133936010E-02
|
|
-2.10039400860526E-01 3.18407239671274E+00 2.76389099055319E+00
|
|
3.34307972259877E+00 -1.16201420025636E-01 3.57698833246738E+00
|
|
3.02303473921304E+00 3.36409642466884E+00 7.20542784363316E-02
|
|
3.81854644066774E-01 1.11133027921322E+00 6.30448991080033E+00
|
|
4.18431597520450E-01 3.40789596750761E+00 9.98162588051365E+00
|
|
2.75464381622686E+00 1.32441056807484E-01 9.52544362627236E+00
|
|
3.51640452289277E+00 3.39419734078135E+00 6.37921084152224E+00
|
|
1.91403473812001E-01 7.07543090353009E+00 -2.53901488697504E-02
|
|
6.48053478919416E-02 9.91030690683567E+00 3.47588755366861E+00
|
|
2.68131326705112E+00 6.74535707259902E+00 3.23442057170538E+00
|
|
3.23121815670644E+00 9.93177070327356E+00 -4.78646295096576E-01
|
|
-1.63387726419984E-01 6.15184655603295E+00 5.90837223429083E+00
|
|
-2.19122446230773E-01 8.87083167260770E+00 9.35014930773445E+00
|
|
3.46269470051545E+00 6.20258927282597E+00 9.29503382388793E+00
|
|
3.34480575247321E+00 9.72494921206090E+00 6.65356639159579E+00
|
|
6.62375979173112E+00 -4.16749344309551E-01 2.91984721170496E-01
|
|
6.59394680192817E+00 2.65050258136002E+00 3.28359445435502E+00
|
|
9.67220154456539E+00 -7.12271472969055E-01 3.03899384749718E+00
|
|
9.56679114805734E+00 3.20989068264847E+00 -2.34458480646783E-03
|
|
6.81511950493369E+00 -6.95080912754725E-04 6.48477774371800E+00
|
|
6.38642648996559E+00 2.82202751473838E+00 9.62650783325606E+00
|
|
9.84579689485656E+00 1.27798209135287E-01 9.69022258054676E+00
|
|
9.65198770656541E+00 3.60035857941837E+00 6.27956891501096E+00
|
|
6.25013908165574E+00 6.20507641549208E+00 -1.19158769590915E-01
|
|
6.08482489527711E+00 9.47619540381375E+00 3.37668071090076E+00
|
|
9.08849890616786E+00 6.42930641933775E+00 3.35936783661003E+00
|
|
9.17092962106881E+00 9.25782121124428E+00 1.41319522559651E-01
|
|
6.55154604241292E+00 6.53045846371953E+00 6.88561909821315E+00
|
|
6.69307447552094E+00 9.86010786329807E+00 9.25248220823866E+00
|
|
9.04828837881112E+00 6.32418717336465E+00 9.77588117584688E+00
|
|
9.46243027316519E+00 9.18761945344844E+00 6.26801559359862E+00
|
|
Reduced coordinates (xred)
|
|
3.06868287166321E-02 6.04618124445264E-03 5.41684725945363E-03
|
|
-1.63965184122191E-02 2.48561467346818E-01 2.15760420808211E-01
|
|
2.60974217220825E-01 -9.07114910426509E-03 2.79234061863183E-01
|
|
2.35990221640362E-01 2.62614865313727E-01 5.62484609182917E-03
|
|
2.98091057038856E-02 8.67549007972846E-02 4.92153779141322E-01
|
|
3.26644494551483E-02 2.66034033372959E-01 7.79205767409341E-01
|
|
2.15038549276101E-01 1.03388803128403E-02 7.43594350216422E-01
|
|
2.74504646595845E-01 2.64964663605101E-01 4.97986794810480E-01
|
|
1.49417231703358E-02 5.52336526427017E-01 -1.98205689849730E-03
|
|
5.05896548727101E-03 7.73638322157351E-01 2.71341729404263E-01
|
|
2.09314072369330E-01 5.26569638766512E-01 2.52491847908305E-01
|
|
2.52241854543828E-01 7.75313872230567E-01 -3.73650503588271E-02
|
|
-1.27547015160019E-02 4.80237826388208E-01 4.61231243894678E-01
|
|
-1.71055773794515E-02 6.92492714489282E-01 7.29910172344610E-01
|
|
2.70311842350933E-01 4.84199006465728E-01 7.25607636525209E-01
|
|
2.61108958038502E-01 7.59168556757291E-01 5.19404089898188E-01
|
|
5.17077267114061E-01 -3.25331260194810E-02 2.27934989204134E-02
|
|
5.14749945505712E-01 2.06908866616707E-01 2.56330558497659E-01
|
|
7.55050862183091E-01 -5.56027691622994E-02 2.37236053668789E-01
|
|
7.46822103673485E-01 2.50576946342581E-01 -1.83027697616537E-04
|
|
5.32015574155635E-01 -5.42608050550136E-05 5.06227770782046E-01
|
|
4.98550077280686E-01 2.20298791158343E-01 7.51483827732713E-01
|
|
7.68602411776468E-01 9.97644099416761E-03 7.56457656561027E-01
|
|
7.53472888880984E-01 2.81058437113065E-01 4.90208346214751E-01
|
|
4.87910935336123E-01 4.84393162801880E-01 -9.30201167766706E-03
|
|
4.75005846625848E-01 7.39749836363290E-01 2.63597245191316E-01
|
|
7.09484692128639E-01 5.01897456622775E-01 2.62245732756442E-01
|
|
7.15919564486246E-01 7.22702670667000E-01 1.10319689742116E-02
|
|
5.11439972085317E-01 5.09793791078808E-01 5.37519055285960E-01
|
|
5.22488249455186E-01 7.69719583395634E-01 7.22285886669684E-01
|
|
7.06345697018823E-01 4.93691426492166E-01 7.63144510214433E-01
|
|
7.38675275032411E-01 7.17222439769589E-01 4.89306447587714E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38756E-01 5.69742E-02 (free atoms)
|
|
-8.68869417546606E-02 -3.83232697888321E-02 1.15468258758434E-02
|
|
3.72088474741594E-03 3.93201275344167E-02 4.17210369302197E-02
|
|
-3.02308370823749E-03 2.85314034811150E-02 -5.41862551892167E-02
|
|
1.00990509509452E-01 -4.27987503061553E-03 4.87670101933255E-02
|
|
-1.20344852469183E-01 -1.05519948750607E-01 3.07092085860863E-03
|
|
-1.36149921835993E-01 4.37625839059539E-02 -5.94346755757808E-02
|
|
9.28715407343824E-02 -2.98320069585729E-02 -2.46257819007071E-02
|
|
4.22054938258308E-02 8.04227586938997E-03 -4.46781123240611E-02
|
|
-4.95303248685817E-02 -9.09269166505201E-02 3.80822953442029E-02
|
|
1.93076014293469E-02 -2.86277365685266E-02 4.20863763764630E-03
|
|
1.25595542299685E-01 -4.35436781080897E-02 -2.11329118506441E-02
|
|
3.32467459747757E-02 -6.37983381245880E-02 3.30421536594320E-02
|
|
2.94264062476513E-02 2.90176019683335E-02 7.94660979609754E-02
|
|
9.53939795378224E-03 8.24931281929075E-02 -4.10640089056292E-02
|
|
-4.95814497420922E-02 6.27613100665995E-02 8.40527649508127E-02
|
|
-4.04926964784967E-02 -1.29332954229327E-02 -3.77505636699024E-03
|
|
-5.41028758513997E-02 7.56109453229932E-02 -6.81086176282421E-02
|
|
-7.57240886990853E-03 7.32004919351675E-02 -3.03093920308009E-02
|
|
-1.00545668989198E-02 1.19120363313698E-01 4.49251881503442E-02
|
|
-1.55793883990860E-02 -2.92574280125984E-03 -9.70630384535559E-03
|
|
-2.31036739293799E-02 2.57874258482541E-03 -2.28456307049957E-02
|
|
2.25129936736225E-04 1.78621342524970E-02 2.59941489388123E-02
|
|
3.02007865417439E-02 -1.75228598696615E-02 -1.39664939601036E-02
|
|
-3.86284008302775E-02 -9.63161309771416E-02 4.96339762701432E-02
|
|
-4.34359674274965E-02 6.68198537731823E-03 5.46885053177101E-02
|
|
7.42436317013610E-03 -1.35697822626568E-02 -1.34616260097585E-02
|
|
3.38668036459182E-02 -4.01789917548411E-02 -8.55242647943998E-02
|
|
6.74819812524799E-02 -8.25596437982867E-03 -4.57971501034344E-02
|
|
-7.96594147704334E-02 -6.08039489548001E-02 -1.38756393158006E-01
|
|
-4.38023884511262E-02 1.10965147935584E-02 1.07858251033895E-01
|
|
1.30452196750659E-01 -2.56200212391793E-02 2.35516378874431E-02
|
|
7.53929722652769E-02 8.28988990438790E-02 2.67632233387120E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.11302172387720E+00 4.90921085994939E-01 -1.47914839469554E-01
|
|
-4.76645336143982E-02 -5.03690833715878E-01 -5.34446483076114E-01
|
|
3.87257023025223E-02 -3.65487278593083E-01 6.94125928973866E-01
|
|
-1.29368842681608E+00 5.48251991421850E-02 -6.24705400576500E-01
|
|
1.54161756013023E+00 1.35171054349527E+00 -3.93384961987766E-02
|
|
1.74408049871908E+00 -5.60598699835270E-01 7.61358194125752E-01
|
|
-1.18968443680744E+00 3.82148009139319E-01 3.15456266148058E-01
|
|
-5.40652375908892E-01 -1.03021553886886E-01 5.72326618871223E-01
|
|
6.34483461566531E-01 1.16477380229316E+00 -4.87834203359240E-01
|
|
-2.47330374309934E-01 3.66721305442826E-01 -5.39126481382491E-02
|
|
-1.60887889685897E+00 5.57794516564629E-01 2.70712600806751E-01
|
|
-4.25890815936877E-01 8.17256711375972E-01 -4.23269988377323E-01
|
|
-3.76952264032413E-01 -3.71715481214352E-01 -1.01796071488009E+00
|
|
-1.22199687787950E-01 -1.05673697215115E+00 5.26029954081111E-01
|
|
6.35138371196201E-01 -8.03972381953139E-01 -1.07671591901991E+00
|
|
5.18711441889543E-01 1.65675514367767E-01 4.83584720611450E-02
|
|
6.93057839656430E-01 -9.68576209587543E-01 8.72471391817781E-01
|
|
9.70025576235283E-02 -9.37698301689496E-01 3.88263311914559E-01
|
|
1.28799001975162E-01 -1.52593185404848E+00 -5.75491660205910E-01
|
|
1.99571965392291E-01 3.74787652841385E-02 1.24337752259005E-01
|
|
2.95958063035356E-01 -3.30336925116135E-02 2.92652529330995E-01
|
|
-2.88391448959105E-03 -2.28813939774487E-01 -3.32985047906186E-01
|
|
-3.86872075599739E-01 2.24467834930364E-01 1.78910787628928E-01
|
|
4.94829814635855E-01 1.23380963781718E+00 -6.35811236020535E-01
|
|
5.56414742746230E-01 -8.55962326834466E-02 -7.00559753119866E-01
|
|
-9.51060922094435E-02 1.73828910784633E-01 1.72443429185006E-01
|
|
-4.33833754704213E-01 5.14692884379514E-01 1.09556583201626E+00
|
|
-8.64444179844268E-01 1.05758903705605E-01 5.86661492824995E-01
|
|
1.02043710320925E+00 7.78898586110990E-01 1.77746939635406E+00
|
|
5.61108596058927E-01 -1.42146354505483E-01 -1.38166419574419E+00
|
|
-1.67109264037594E+00 3.28192472073886E-01 -3.01696481338146E-01
|
|
-9.65783974718197E-01 -1.06193489675209E+00 -3.42836890968901E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.27924E-03 4.30246E-04 (free atoms)
|
|
3.40937652150698E-04 -1.49759837871484E-04 8.93299780905818E-04
|
|
-6.64553858635454E-05 5.40869468583276E-04 1.00979136813485E-04
|
|
4.95006777525689E-04 -1.40223735404771E-04 2.66959369899200E-04
|
|
2.47123952089123E-04 5.65601369552907E-04 3.57833727667890E-04
|
|
-1.74121320754633E-04 -2.83013426881052E-04 1.63841587161700E-04
|
|
9.98752468981443E-05 -1.17827657244440E-04 2.84660839612489E-04
|
|
-5.71435533990845E-04 3.33276546613309E-04 3.04870093979831E-04
|
|
6.55662318471264E-04 -2.06016273003009E-04 -1.08514410730140E-04
|
|
-2.67820065323264E-04 3.97242665402285E-04 -1.05615022800110E-04
|
|
-6.58840677552148E-04 5.61009698694869E-05 -6.67876653972750E-04
|
|
-7.17395679963047E-04 -3.17241926068486E-04 4.97185987079670E-04
|
|
2.92617935886169E-04 4.23446019160491E-04 -1.62336920428720E-04
|
|
-3.11746718161247E-04 9.56529413641393E-05 -4.20741391387255E-05
|
|
-5.01537596591850E-04 -9.82605401931474E-04 3.27685625286272E-04
|
|
-7.80871845629640E-04 -3.03353577022332E-04 2.88743837897693E-04
|
|
2.74986831491260E-04 2.30329347711052E-04 -5.03682608788730E-04
|
|
-1.49353428118970E-04 2.81345708849180E-04 4.53722551520076E-04
|
|
-2.68574706455660E-04 -2.02496608981321E-04 -4.22302784016934E-04
|
|
2.27723768791920E-04 -1.27923778516855E-03 5.36871961700830E-04
|
|
2.16987485260809E-05 2.04517906202447E-05 2.01385610052500E-05
|
|
4.07039959179518E-04 4.35342078485621E-04 -7.30771109076639E-04
|
|
7.66534790930829E-04 1.28036200008738E-04 4.41462379364098E-04
|
|
-3.95256209210218E-04 1.63839184211414E-04 -1.07049142155356E-03
|
|
-5.58158207819013E-04 3.64423580071147E-04 -1.29182706686313E-04
|
|
4.27112313740628E-04 -5.84419090090223E-05 -1.40591381966457E-04
|
|
8.55415720437414E-04 -6.13040541398759E-05 -2.23206089543077E-04
|
|
-1.21907630313369E-04 -5.06450498644522E-04 -3.26893044106207E-04
|
|
-5.67703515595527E-04 2.77531758415782E-04 -5.20991425617205E-04
|
|
6.32208807391772E-04 -1.26534384305279E-04 4.18685783246529E-04
|
|
3.27719082317159E-04 -7.53471931131166E-06 -1.08678266411617E-04
|
|
4.91604706116079E-04 2.09570422834545E-04 2.69414806020251E-04
|
|
-4.52090090600768E-04 2.18981743233311E-04 -3.63148044323903E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16638499730856E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.33583E-02
|
|
Relative =-1.86420E-04
|
|
|
|
--- Iteration: (49/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 49, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.687523102636 -7.169E+01 1.036E-07 7.410E-01
|
|
ETOT 2 -71.687242255496 2.808E-04 3.069E-11 8.653E-01
|
|
ETOT 3 -71.689307950047 -2.066E-03 2.151E-09 8.771E-04
|
|
|
|
At SCF step 3 vres2 = 8.77E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.12035081E-03 sigma(3 2)= 3.91593741E-05
|
|
sigma(2 2)= -3.88604664E-03 sigma(3 1)= -6.02319058E-05
|
|
sigma(3 3)= -4.13346947E-03 sigma(2 1)= -4.14907102E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 49, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -2.066E-03, res2: 8.771E-04, residm: 2.151E-09, diffor: null, }
|
|
etotal : -7.16893080E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.10338604E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.12035081E-03, -4.14907102E-05, -6.02319058E-05, ]
|
|
- [ -4.14907102E-05, -3.88604664E-03, 3.91593741E-05, ]
|
|
- [ -6.02319058E-05, 3.91593741E-05, -4.13346947E-03, ]
|
|
pressure_GPa: 1.1906E+02
|
|
xred :
|
|
- [ 3.1287E-02, 3.9021E-03, 1.2499E-02, Al]
|
|
- [ -1.6795E-02, 2.5364E-01, 2.1750E-01, Al]
|
|
- [ 2.6476E-01, -9.4217E-03, 2.8000E-01, Al]
|
|
- [ 2.4033E-01, 2.6685E-01, 9.5144E-03, Al]
|
|
- [ 2.5586E-02, 8.2006E-02, 4.9354E-01, Al]
|
|
- [ 3.0282E-02, 2.6620E-01, 7.7991E-01, Al]
|
|
- [ 2.1281E-01, 1.2200E-02, 7.4536E-01, Al]
|
|
- [ 2.8061E-01, 2.6365E-01, 4.9605E-01, Al]
|
|
- [ 1.1683E-02, 5.5325E-01, -2.0333E-03, Al]
|
|
- [ 2.4677E-04, 7.7353E-01, 2.6632E-01, Al]
|
|
- [ 2.0671E-01, 5.2302E-01, 2.5585E-01, Al]
|
|
- [ 2.5526E-01, 7.7714E-01, -3.7828E-02, Al]
|
|
- [ -1.4352E-02, 4.8166E-01, 4.6270E-01, Al]
|
|
- [ -2.0729E-02, 6.8686E-01, 7.3160E-01, Al]
|
|
- [ 2.6302E-01, 4.8332E-01, 7.2995E-01, Al]
|
|
- [ 2.6226E-01, 7.6067E-01, 5.1539E-01, Al]
|
|
- [ 5.1459E-01, -2.8641E-02, 2.4666E-02, Al]
|
|
- [ 5.1247E-01, 2.0702E-01, 2.5246E-01, Al]
|
|
- [ 7.5673E-01, -6.2743E-02, 2.4249E-01, Al]
|
|
- [ 7.4657E-01, 2.5075E-01, -2.5833E-04, Al]
|
|
- [ 5.3460E-01, 3.3836E-03, 4.9998E-01, Al]
|
|
- [ 5.0447E-01, 2.2172E-01, 7.5551E-01, Al]
|
|
- [ 7.6621E-01, 1.0797E-02, 7.4791E-01, Al]
|
|
- [ 7.4824E-01, 2.8163E-01, 4.9038E-01, Al]
|
|
- [ 4.9019E-01, 4.8408E-01, -9.0586E-03, Al]
|
|
- [ 4.8184E-01, 7.3905E-01, 2.6158E-01, Al]
|
|
- [ 7.0932E-01, 4.9701E-01, 2.5776E-01, Al]
|
|
- [ 7.1316E-01, 7.2459E-01, 5.9829E-03, Al]
|
|
- [ 5.1457E-01, 5.0739E-01, 5.3728E-01, Al]
|
|
- [ 5.2401E-01, 7.6984E-01, 7.2406E-01, Al]
|
|
- [ 7.1316E-01, 4.9471E-01, 7.6578E-01, Al]
|
|
- [ 7.3693E-01, 7.2093E-01, 4.8717E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.48749374E-02, -1.94741033E-02, -8.22591750E-04, ]
|
|
- [ 2.55616165E-03, 2.51059209E-02, 3.73196916E-02, ]
|
|
- [ -1.91675191E-02, 2.29726768E-02, -5.49613349E-02, ]
|
|
- [ 7.35261056E-02, -1.80598236E-02, 3.43781649E-02, ]
|
|
- [ -9.72901545E-02, -8.47909102E-02, -6.76341906E-03, ]
|
|
- [ -1.29427470E-01, 3.45924306E-02, -4.54503509E-02, ]
|
|
- [ 9.62018193E-02, -2.97718188E-02, -2.47812811E-02, ]
|
|
- [ 1.28408953E-02, 9.47183649E-04, -2.85057331E-02, ]
|
|
- [ -3.63418436E-02, -9.31021703E-02, 5.38093732E-02, ]
|
|
- [ 5.98136323E-02, -5.20144641E-02, 1.44207534E-02, ]
|
|
- [ 1.32699454E-01, -2.53208751E-02, -3.15073289E-02, ]
|
|
- [ 2.42625477E-02, -7.55945798E-02, 3.41084225E-02, ]
|
|
- [ 1.80951323E-02, 2.30638076E-02, 8.15902335E-02, ]
|
|
- [ 2.05560433E-02, 1.03748916E-01, -5.70594585E-02, ]
|
|
- [ -1.51978060E-02, 6.42031759E-02, 5.59037168E-02, ]
|
|
- [ -3.89983849E-02, -2.10260832E-02, 1.01491339E-02, ]
|
|
- [ -3.68785369E-02, 6.69611237E-02, -6.98605038E-02, ]
|
|
- [ 2.30325959E-03, 8.27725898E-02, -2.98032456E-02, ]
|
|
- [ -3.71284831E-02, 1.52633191E-01, 1.60230209E-02, ]
|
|
- [ -6.42343847E-03, -1.38282501E-02, -7.40896008E-03, ]
|
|
- [ -3.06677721E-02, -1.08135316E-02, 3.83996916E-03, ]
|
|
- [ -1.81402391E-02, 1.53324463E-02, 1.26399895E-02, ]
|
|
- [ 4.10350052E-02, -1.83103768E-02, 3.99180795E-03, ]
|
|
- [ -1.75462190E-02, -9.77435618E-02, 4.65821677E-02, ]
|
|
- [ -4.61797500E-02, 1.23026793E-02, 4.57351675E-02, ]
|
|
- [ -1.84178197E-02, -1.89226849E-02, -1.10391879E-02, ]
|
|
- [ 4.04012667E-02, -2.04068214E-02, -7.19593690E-02, ]
|
|
- [ 7.14347823E-02, 1.34088403E-03, -3.16762337E-02, ]
|
|
- [ -9.31635801E-02, -4.51057567E-02, -1.08631248E-01, ]
|
|
- [ -5.06299515E-02, 1.33876667E-02, 8.73961927E-02, ]
|
|
- [ 1.03540402E-01, -3.20993857E-02, 8.06125619E-03, ]
|
|
- [ 7.72073981E-02, 5.70205054E-02, 3.42811852E-02, ]
|
|
force_length_stats: {min: 1.69521017E-02, max: 1.57899184E-01, mean: 8.57160227E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.30922327
|
|
2 2.00000 1.32791246
|
|
3 2.00000 1.34264254
|
|
4 2.00000 1.31593441
|
|
5 2.00000 1.32167957
|
|
6 2.00000 1.38050015
|
|
7 2.00000 1.33840602
|
|
8 2.00000 1.34534373
|
|
9 2.00000 1.31757312
|
|
10 2.00000 1.40499961
|
|
11 2.00000 1.25272372
|
|
12 2.00000 1.25237442
|
|
13 2.00000 1.37437176
|
|
14 2.00000 1.31265377
|
|
15 2.00000 1.38693739
|
|
16 2.00000 1.27999148
|
|
17 2.00000 1.41205005
|
|
18 2.00000 1.29949473
|
|
19 2.00000 1.43423405
|
|
20 2.00000 1.28340847
|
|
21 2.00000 1.32906759
|
|
22 2.00000 1.24790150
|
|
23 2.00000 1.18521147
|
|
24 2.00000 1.32288770
|
|
25 2.00000 1.32173297
|
|
26 2.00000 1.36735081
|
|
27 2.00000 1.37809304
|
|
28 2.00000 1.33639020
|
|
29 2.00000 1.48039446
|
|
30 2.00000 1.49672486
|
|
31 2.00000 1.43462026
|
|
32 2.00000 1.43254317
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.00787133980099E-01 4.99855365584861E-02 1.60112843486527E-01
|
|
-2.15137938435460E-01 3.24916607147267E+00 2.78615187727021E+00
|
|
3.39153781070818E+00 -1.20691523792990E-01 3.58677189563990E+00
|
|
3.07858585303318E+00 3.41839123419258E+00 1.21879965730324E-01
|
|
3.27758147013175E-01 1.05049826657989E+00 6.32225041227791E+00
|
|
3.87912611847155E-01 3.40995989004987E+00 9.99058405611446E+00
|
|
2.72609739150223E+00 1.56280192847199E-01 9.54803821597735E+00
|
|
3.59461352197061E+00 3.37733587734394E+00 6.35436156543325E+00
|
|
1.49661643145834E-01 7.08714537133062E+00 -2.60470441811316E-02
|
|
3.16118728874535E-03 9.90896629281692E+00 3.41155172081418E+00
|
|
2.64789878003897E+00 6.69987940045084E+00 3.27741777188462E+00
|
|
3.26986790782529E+00 9.95520137013475E+00 -4.84575339045304E-01
|
|
-1.83851086442092E-01 6.17011971641973E+00 5.92724865962650E+00
|
|
-2.65541031537147E-01 8.79862814632630E+00 9.37180991860516E+00
|
|
3.36923506014941E+00 6.19126952755201E+00 9.35067115388784E+00
|
|
3.35952470934710E+00 9.74414537088553E+00 6.60215004020334E+00
|
|
6.59188557577663E+00 -3.66889911397870E-01 3.15965532081269E-01
|
|
6.56470803466458E+00 2.65189630308687E+00 3.23395237539159E+00
|
|
9.69370614012236E+00 -8.03733444062514E-01 3.10628310929097E+00
|
|
9.56356075185378E+00 3.21210556888909E+00 -3.30922076397236E-03
|
|
6.84820431884174E+00 4.33438438877285E-02 6.40471719157353E+00
|
|
6.46227476350427E+00 2.84018328174637E+00 9.67805081790335E+00
|
|
9.81513922862511E+00 1.38304717351679E-01 9.58069740915334E+00
|
|
9.58490071293112E+00 3.60765561945292E+00 6.28175168674537E+00
|
|
6.27928250434621E+00 6.20112145396262E+00 -1.16041217414976E-01
|
|
6.17239311240754E+00 9.46721776545231E+00 3.35079546164743E+00
|
|
9.08636183371565E+00 6.36673213508501E+00 3.30189674783012E+00
|
|
9.13556840966152E+00 9.28205950344474E+00 7.66409962172978E-02
|
|
6.59169081141824E+00 6.49971676733260E+00 6.88259614156101E+00
|
|
6.71257978489179E+00 9.86166874636681E+00 9.27526296230957E+00
|
|
9.13553275807619E+00 6.33727684749509E+00 9.80970213490646E+00
|
|
9.44009955772858E+00 9.23506006073882E+00 6.24066015784309E+00
|
|
Reduced coordinates (xred)
|
|
3.12870518329508E-02 3.90207155023310E-03 1.24990510137804E-02
|
|
-1.67945307131506E-02 2.53642940786313E-01 2.17498194946933E-01
|
|
2.64757050016252E-01 -9.42166462084229E-03 2.79997806060882E-01
|
|
2.40326764483465E-01 2.66853336002544E-01 9.51443916708229E-03
|
|
2.55861160822151E-02 8.20061098032701E-02 4.93540235150500E-01
|
|
3.02820149763587E-02 2.66195151448078E-01 7.79905078541332E-01
|
|
2.12810100819846E-01 1.21998589264011E-02 7.45358174549364E-01
|
|
2.80609954876707E-01 2.63648390112720E-01 4.96046960611495E-01
|
|
1.16831883798465E-02 5.53251004787714E-01 -2.03333678228974E-03
|
|
2.46774963992612E-04 7.73533668447847E-01 2.66319416144745E-01
|
|
2.06705603437859E-01 5.23019469199909E-01 2.55848381880142E-01
|
|
2.55259009197915E-01 7.77142964101073E-01 -3.78278953196958E-02
|
|
-1.43521535083600E-02 4.81664302608878E-01 4.62704813397853E-01
|
|
-2.07291984025876E-02 6.86856217511811E-01 7.31601086542167E-01
|
|
2.63016007818065E-01 4.83315341729275E-01 7.29950909749246E-01
|
|
2.62257978871748E-01 7.60667085939542E-01 5.15390323200885E-01
|
|
5.14589037921673E-01 -2.86408986259071E-02 2.46655372428781E-02
|
|
5.12467450012847E-01 2.07017666127000E-01 2.52455298625417E-01
|
|
7.56729597199247E-01 -6.27426576161213E-02 2.42488923441918E-01
|
|
7.46569925983901E-01 2.50749849249733E-01 -2.58331051051707E-04
|
|
5.34598307481790E-01 3.38359437062674E-03 4.99977922839464E-01
|
|
5.04471097853573E-01 2.21716103180825E-01 7.55507479930004E-01
|
|
7.66209151336855E-01 1.07966211828008E-02 7.47907682213376E-01
|
|
7.48235808971984E-01 2.81628073337465E-01 4.90378742134689E-01
|
|
4.90185987849040E-01 4.84084422635645E-01 -9.05864304566559E-03
|
|
4.81841773021666E-01 7.39049005890110E-01 2.61576538770291E-01
|
|
7.09317863678037E-01 4.97012656915301E-01 2.57759308964100E-01
|
|
7.13159126437277E-01 7.24594809012080E-01 5.98290368597172E-03
|
|
5.14573833834367E-01 5.07393970908087E-01 5.37283071160110E-01
|
|
5.24010912169539E-01 7.69841432191008E-01 7.24064243740013E-01
|
|
7.13156343331474E-01 4.94713258976978E-01 7.65784709984892E-01
|
|
7.36932049783652E-01 7.20925843929650E-01 4.87170972509218E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52633E-01 5.39733E-02 (free atoms)
|
|
-8.48749373901060E-02 -1.94741032973726E-02 -8.22591750207396E-04
|
|
2.55616165303619E-03 2.51059209462794E-02 3.73196915985571E-02
|
|
-1.91675191376536E-02 2.29726767763408E-02 -5.49613348675564E-02
|
|
7.35261056248803E-02 -1.80598235524390E-02 3.43781649147750E-02
|
|
-9.72901545233177E-02 -8.47909101780573E-02 -6.76341906263175E-03
|
|
-1.29427470301484E-01 3.45924306363072E-02 -4.54503509318065E-02
|
|
9.62018192947967E-02 -2.97718187654642E-02 -2.47812811185610E-02
|
|
1.28408952880121E-02 9.47183649019592E-04 -2.85057331202766E-02
|
|
-3.63418435703514E-02 -9.31021703354521E-02 5.38093731721328E-02
|
|
5.98136323372034E-02 -5.20144640996211E-02 1.44207534018609E-02
|
|
1.32699454261079E-01 -2.53208751424899E-02 -3.15073288611717E-02
|
|
2.42625477007450E-02 -7.55945798320531E-02 3.41084224610281E-02
|
|
1.80951322865935E-02 2.30638075661710E-02 8.15902334895234E-02
|
|
2.05560433408398E-02 1.03748915941492E-01 -5.70594585287294E-02
|
|
-1.51978060364954E-02 6.42031759457745E-02 5.59037168161580E-02
|
|
-3.89983849314771E-02 -2.10260832232907E-02 1.01491338876026E-02
|
|
-3.68785369422535E-02 6.69611237058473E-02 -6.98605038096654E-02
|
|
2.30325959450098E-03 8.27725897777983E-02 -2.98032456407150E-02
|
|
-3.71284831070908E-02 1.52633190710176E-01 1.60230208699820E-02
|
|
-6.42343847151066E-03 -1.38282501235231E-02 -7.40896007949177E-03
|
|
-3.06677720594815E-02 -1.08135315710251E-02 3.83996916267698E-03
|
|
-1.81402390665907E-02 1.53324463317658E-02 1.26399895178640E-02
|
|
4.10350052320437E-02 -1.83103768112576E-02 3.99180794910935E-03
|
|
-1.75462189714498E-02 -9.77435618140089E-02 4.65821676980874E-02
|
|
-4.61797500360096E-02 1.23026792589919E-02 4.57351675395855E-02
|
|
-1.84178197157176E-02 -1.89226848802187E-02 -1.10391878907632E-02
|
|
4.04012666969325E-02 -2.04068214254366E-02 -7.19593689891884E-02
|
|
7.14347822573688E-02 1.34088402778206E-03 -3.16762336593488E-02
|
|
-9.31635801031215E-02 -4.51057566899946E-02 -1.08631248274861E-01
|
|
-5.06299515037037E-02 1.33876667351719E-02 8.73961926899469E-02
|
|
1.03540402161359E-01 -3.20993856781835E-02 8.06125619220878E-03
|
|
7.72073981384234E-02 5.70205054109704E-02 3.42811852238760E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.08724794796726E+00 2.49463263239343E-01 1.05374003201567E-02
|
|
-3.27444307753936E-02 -3.21606847321840E-01 -4.78065249377517E-01
|
|
2.45535920153342E-01 -2.94279989504926E-01 7.04054699653398E-01
|
|
-9.41869413054717E-01 2.31346339706744E-01 -4.40384292558268E-01
|
|
1.24628687944370E+00 1.08617155938091E+00 8.66393981923127E-02
|
|
1.65796589456201E+00 -4.43129036451095E-01 5.82218995436442E-01
|
|
-1.23234530516635E+00 3.81376998385596E-01 3.17448211128767E-01
|
|
-1.64491868639435E-01 -1.21334225439410E-02 3.65158441270744E-01
|
|
4.65539016136202E-01 1.19263880199714E+00 -6.89298070335021E-01
|
|
-7.66212630239576E-01 6.66305285116146E-01 -1.84729851077838E-01
|
|
-1.69988000908442E+00 3.24360410575295E-01 4.03608882711610E-01
|
|
-3.10803236046544E-01 9.68366567648600E-01 -4.36928891725770E-01
|
|
-2.31798644591262E-01 -2.95447374922651E-01 -1.04517089100080E+00
|
|
-2.63322915196158E-01 -1.32902361321051E+00 7.30931663753023E-01
|
|
1.94683895327506E-01 -8.22442683865372E-01 -7.16126612414984E-01
|
|
4.99569310972222E-01 2.69344126090353E-01 -1.30010405100190E-01
|
|
4.72414058230267E-01 -8.57771994671904E-01 8.94913053801814E-01
|
|
-2.95047554055575E-02 -1.06031687505360E+00 3.81779576657559E-01
|
|
4.75615868601834E-01 -1.95523117299735E+00 -2.05254897344469E-01
|
|
8.22842468200515E-02 1.77139884082330E-01 9.49087786182895E-02
|
|
3.92854160081959E-01 1.38521339424831E-01 -4.91900049738921E-02
|
|
2.32376462443027E-01 -1.96408637509920E-01 -1.61918265723838E-01
|
|
-5.25658417022480E-01 2.34555926952210E-01 -5.11350598280908E-02
|
|
2.24767065024272E-01 1.25209502683745E+00 -5.96717568212500E-01
|
|
5.91562597961284E-01 -1.57597321307686E-01 -5.85867496182090E-01
|
|
2.35932270558343E-01 2.42399593315602E-01 1.41411996880677E-01
|
|
-5.17540226387705E-01 2.61411382459843E-01 9.21799516751503E-01
|
|
-9.15079560716895E-01 -1.71767243958882E-02 4.05772553176258E-01
|
|
1.19342546112099E+00 5.77804743198830E-01 1.39156629040097E+00
|
|
6.48569678762444E-01 -1.71496010877552E-01 -1.11954522835822E+00
|
|
-1.32635255168701E+00 4.11193130537531E-01 -1.03264691822194E-01
|
|
-9.89026770153204E-01 -7.30432674314531E-01 -4.39141982717851E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.10402E-03 4.30246E-04 (free atoms)
|
|
1.67634184683373E-04 -2.41141279907483E-04 9.14514372319085E-04
|
|
-5.58770686775103E-05 6.24328542867383E-04 1.84506960703129E-04
|
|
4.97898830698816E-04 -7.51138898347256E-05 1.55480088249659E-04
|
|
4.63632431304293E-04 5.58785829035497E-04 4.58739370379344E-04
|
|
-4.28926810072826E-04 -5.12908774296701E-04 1.78199676190732E-04
|
|
-1.71968475606979E-04 -2.38151767204517E-05 1.52435764385659E-04
|
|
-3.86746223396997E-04 2.74017903934417E-04 2.55969741046439E-04
|
|
7.55287380596156E-04 -1.80419125922106E-04 -2.07903369975566E-04
|
|
-3.75413413468568E-04 2.12883063230119E-04 -4.57704505866691E-05
|
|
-6.49243616547760E-04 1.56761638654195E-05 -6.61240062939910E-04
|
|
-4.70019954558693E-04 -4.19700317477167E-04 4.60714760267093E-04
|
|
3.60543592800739E-04 3.04688126630874E-04 -9.44335927862095E-05
|
|
-2.39132341561368E-04 1.56819491654654E-04 1.11231681919386E-04
|
|
-4.83757912513348E-04 -8.21876323967487E-04 2.63294577070077E-04
|
|
-9.03443371238502E-04 -1.79961682377059E-04 4.81886698939420E-04
|
|
1.91828417823015E-04 2.09275306152112E-04 -5.21131983812476E-04
|
|
-2.69966451738065E-04 4.31548717509805E-04 3.14726839214485E-04
|
|
-2.90785027084480E-04 -6.08544888765884E-05 -4.75797516099217E-04
|
|
2.29893527638096E-04 -1.05609173199305E-03 6.40997932885657E-04
|
|
-1.70044751436997E-05 2.56169410822972E-05 1.06516349225587E-07
|
|
3.61522460613468E-04 4.47029365691910E-04 -7.94051718110225E-04
|
|
7.74243832713727E-04 1.67063551318568E-04 4.99633734133865E-04
|
|
-3.44019116924438E-04 1.25254409681302E-04 -1.10401809241092E-03
|
|
-6.45391547708369E-04 1.73305403074496E-04 -2.86242196754739E-05
|
|
3.42133430104107E-04 -4.72375493370156E-05 -2.42640180114740E-05
|
|
8.86529699621199E-04 -7.77500163137430E-05 -2.50501906397869E-04
|
|
-5.65602563021183E-05 -5.97722461876427E-04 -4.99101526546264E-04
|
|
-4.30287540448310E-04 2.55961952582629E-04 -6.13445708046235E-04
|
|
4.91622721296421E-04 -2.51528832913775E-04 1.11462734299196E-04
|
|
2.44096032028403E-04 4.55565701595267E-06 1.21974855015703E-04
|
|
7.57026978006232E-04 1.59936390124378E-04 3.21182336479142E-04
|
|
-3.05349916936009E-04 3.99374836361969E-04 -3.06774474448789E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.16893079500467E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.54580E-02
|
|
Relative =-3.55178E-04
|
|
|
|
--- Iteration: (50/50) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 50, icycle: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -71.715238615179 -7.172E+01 5.668E-08 5.004E-01
|
|
ETOT 2 -71.715105088026 1.335E-04 1.093E-11 5.628E-01
|
|
ETOT 3 -71.716445901003 -1.341E-03 6.226E-10 6.470E-04
|
|
|
|
At SCF step 3 vres2 = 6.47E-04 < tolvrs= 1.00E-03 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.08501397E-03 sigma(3 2)= 6.12509637E-05
|
|
sigma(2 2)= -3.89981293E-03 sigma(3 1)= -2.26650679E-05
|
|
sigma(3 3)= -4.09243532E-03 sigma(2 1)= -2.16462523E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 50, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 12.8100000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 12.8100000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 12.8100000, ]
|
|
lattice_lengths: [ 12.81000, 12.81000, 12.81000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.1020710E+03
|
|
convergence: {deltae: -1.341E-03, res2: 6.470E-04, residm: 6.226E-10, diffor: null, }
|
|
etotal : -7.17164459E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.09787017E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.08501397E-03, -2.16462523E-05, -2.26650679E-05, ]
|
|
- [ -2.16462523E-05, -3.89981293E-03, 6.12509637E-05, ]
|
|
- [ -2.26650679E-05, 6.12509637E-05, -4.09243532E-03, ]
|
|
pressure_GPa: 1.1844E+02
|
|
xred :
|
|
- [ 3.0550E-02, 1.5208E-03, 1.9352E-02, Al]
|
|
- [ -1.7141E-02, 2.5896E-01, 2.1976E-01, Al]
|
|
- [ 2.6813E-01, -9.4044E-03, 2.7988E-01, Al]
|
|
- [ 2.4567E-01, 2.7068E-01, 1.3819E-02, Al]
|
|
- [ 1.9980E-02, 7.6085E-02, 4.9478E-01, Al]
|
|
- [ 2.5961E-02, 2.6689E-01, 7.7988E-01, Al]
|
|
- [ 2.1215E-01, 1.3541E-02, 7.4668E-01, Al]
|
|
- [ 2.8673E-01, 2.6239E-01, 4.9372E-01, Al]
|
|
- [ 7.9594E-03, 5.5269E-01, -1.2466E-03, Al]
|
|
- [ -3.4884E-03, 7.7262E-01, 2.6167E-01, Al]
|
|
- [ 2.0624E-01, 5.1918E-01, 2.5861E-01, Al]
|
|
- [ 2.5856E-01, 7.7774E-01, -3.7746E-02, Al]
|
|
- [ -1.5619E-02, 4.8341E-01, 4.6540E-01, Al]
|
|
- [ -2.3922E-02, 6.8300E-01, 7.3235E-01, Al]
|
|
- [ 2.5571E-01, 4.8346E-01, 7.3503E-01, Al]
|
|
- [ 2.6277E-01, 7.6179E-01, 5.1166E-01, Al]
|
|
- [ 5.1160E-01, -2.3827E-02, 2.5394E-02, Al]
|
|
- [ 5.1029E-01, 2.0841E-01, 2.4824E-01, Al]
|
|
- [ 7.5778E-01, -6.7291E-02, 2.4783E-01, Al]
|
|
- [ 7.4623E-01, 2.5070E-01, -4.4650E-04, Al]
|
|
- [ 5.3663E-01, 6.5482E-03, 4.9398E-01, Al]
|
|
- [ 5.0993E-01, 2.2333E-01, 7.5960E-01, Al]
|
|
- [ 7.6453E-01, 1.1307E-02, 7.3968E-01, Al]
|
|
- [ 7.4289E-01, 2.8066E-01, 4.9127E-01, Al]
|
|
- [ 4.9167E-01, 4.8398E-01, -8.1118E-03, Al]
|
|
- [ 4.8818E-01, 7.3808E-01, 2.5945E-01, Al]
|
|
- [ 7.0978E-01, 4.9196E-01, 2.5229E-01, Al]
|
|
- [ 7.1159E-01, 7.2645E-01, 5.9589E-04, Al]
|
|
- [ 5.1616E-01, 5.0437E-01, 5.3537E-01, Al]
|
|
- [ 5.2470E-01, 7.7017E-01, 7.2715E-01, Al]
|
|
- [ 7.2137E-01, 4.9520E-01, 7.6847E-01, Al]
|
|
- [ 7.3644E-01, 7.2540E-01, 4.8563E-01, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.66614781E-02, -1.05905117E-03, -1.55975699E-02, ]
|
|
- [ 2.31787207E-03, 8.92486358E-03, 3.09627202E-02, ]
|
|
- [ -3.34088868E-02, 1.79076802E-02, -5.44335048E-02, ]
|
|
- [ 3.99753371E-02, -3.37085360E-02, 1.65594973E-02, ]
|
|
- [ -7.05513052E-02, -6.69042217E-02, -1.52525369E-02, ]
|
|
- [ -1.13496683E-01, 2.13222112E-02, -3.12254870E-02, ]
|
|
- [ 9.24429071E-02, -2.43593459E-02, -2.13496891E-02, ]
|
|
- [ -1.64045926E-02, -5.17090987E-03, -9.44853352E-03, ]
|
|
- [ -2.38101589E-02, -9.14730457E-02, 6.19445668E-02, ]
|
|
- [ 9.08705314E-02, -7.34815318E-02, 2.28455495E-02, ]
|
|
- [ 1.31890842E-01, -9.21879431E-03, -3.65803565E-02, ]
|
|
- [ 1.22530462E-02, -8.15647964E-02, 3.56147008E-02, ]
|
|
- [ 8.02152063E-03, 1.56264744E-02, 7.62849810E-02, ]
|
|
- [ 3.46005167E-02, 1.25345906E-01, -6.22795486E-02, ]
|
|
- [ 1.55843828E-02, 5.98024185E-02, 3.08388746E-02, ]
|
|
- [ -3.52344679E-02, -2.76784109E-02, 2.07166175E-02, ]
|
|
- [ -1.93057444E-02, 5.21587466E-02, -7.01447253E-02, ]
|
|
- [ 1.14767331E-02, 9.05561034E-02, -2.53155795E-02, ]
|
|
- [ -5.63510401E-02, 1.79518397E-01, -1.61410830E-02, ]
|
|
- [ 3.68654038E-03, -2.36412527E-02, -3.19529257E-03, ]
|
|
- [ -3.92495312E-02, -2.32843407E-02, 2.64313409E-02, ]
|
|
- [ -3.54863347E-02, 1.43466443E-02, -1.14018016E-03, ]
|
|
- [ 4.66328315E-02, -2.06016819E-02, 2.05459399E-02, ]
|
|
- [ 4.94223675E-03, -9.17172253E-02, 3.88347968E-02, ]
|
|
- [ -4.27028734E-02, 2.03911474E-02, 3.29590862E-02, ]
|
|
- [ -3.90021181E-02, -2.06530102E-02, -9.73216208E-03, ]
|
|
- [ 4.70890174E-02, -5.42763710E-04, -5.10971779E-02, ]
|
|
- [ 7.29718353E-02, 1.52858964E-02, -1.18914475E-02, ]
|
|
- [ -9.12639730E-02, -2.00461458E-02, -7.68256078E-02, ]
|
|
- [ -5.43181681E-02, 9.33241182E-03, 6.08717626E-02, ]
|
|
- [ 6.24944691E-02, -4.07940831E-02, -1.04249967E-02, ]
|
|
- [ 6.99967359E-02, 2.53802453E-02, 4.66650443E-02, ]
|
|
force_length_stats: {min: 1.96245701E-02, max: 1.88846047E-01, mean: 8.20142496E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.34063376
|
|
2 2.00000 1.33465266
|
|
3 2.00000 1.35945826
|
|
4 2.00000 1.29968781
|
|
5 2.00000 1.30002804
|
|
6 2.00000 1.40053856
|
|
7 2.00000 1.30647749
|
|
8 2.00000 1.31451539
|
|
9 2.00000 1.32039628
|
|
10 2.00000 1.36666545
|
|
11 2.00000 1.26827578
|
|
12 2.00000 1.24573766
|
|
13 2.00000 1.36443424
|
|
14 2.00000 1.38904487
|
|
15 2.00000 1.30954063
|
|
16 2.00000 1.30591474
|
|
17 2.00000 1.41218759
|
|
18 2.00000 1.36223060
|
|
19 2.00000 1.42754250
|
|
20 2.00000 1.30326096
|
|
21 2.00000 1.39041726
|
|
22 2.00000 1.27275856
|
|
23 2.00000 1.19197818
|
|
24 2.00000 1.33009662
|
|
25 2.00000 1.29150758
|
|
26 2.00000 1.36770172
|
|
27 2.00000 1.37998790
|
|
28 2.00000 1.38781194
|
|
29 2.00000 1.47203757
|
|
30 2.00000 1.47684198
|
|
31 2.00000 1.45772039
|
|
32 2.00000 1.47835687
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
3.91339754427214E-01 1.94818347362826E-02 2.47896824043251E-01
|
|
-2.19571504978841E-01 3.31726781738074E+00 2.81516321633456E+00
|
|
3.43469674715298E+00 -1.20469755335226E-01 3.58531179912622E+00
|
|
3.14707879484778E+00 3.46742891872712E+00 1.77027146590709E-01
|
|
2.55943221432433E-01 9.74642824933947E-01 6.33812082344975E+00
|
|
3.32554492892442E-01 3.41884902101938E+00 9.99021773044005E+00
|
|
2.71758075127868E+00 1.73461659207252E-01 9.56500696618897E+00
|
|
3.67298707184584E+00 3.36117882314721E+00 6.32459612847630E+00
|
|
1.01960006317897E-01 7.07996217879898E+00 -1.59688562331814E-02
|
|
-4.46866490326900E-02 9.89730911786596E+00 3.35205552804398E+00
|
|
2.64193071849126E+00 6.65075079350897E+00 3.31282566096482E+00
|
|
3.31216671880379E+00 9.96286223731581E+00 -4.83531046940671E-01
|
|
-2.00085205888925E-01 6.19242655989365E+00 5.96179460299753E+00
|
|
-3.06446359284117E-01 8.74929273321035E+00 9.38144575035197E+00
|
|
3.27560806273208E+00 6.19308074976069E+00 9.41573855175355E+00
|
|
3.36602771208547E+00 9.75856741689942E+00 6.55432751573242E+00
|
|
6.55364282898017E+00 -3.05221816143715E-01 3.25301533120629E-01
|
|
6.53682233611169E+00 2.66972978564865E+00 3.17989418378603E+00
|
|
9.70715955763187E+00 -8.62003919355822E-01 3.17470461272768E+00
|
|
9.55915008383068E+00 3.21149910003832E+00 -5.71968450890687E-03
|
|
6.87417022469824E+00 8.38823190988615E-02 6.32787036652029E+00
|
|
6.53219057132167E+00 2.86083678730784E+00 9.73053406958163E+00
|
|
9.79359063647821E+00 1.44843707076608E-01 9.47531753289786E+00
|
|
9.51637197779948E+00 3.59526589566726E+00 6.29314353159781E+00
|
|
6.29833870800885E+00 6.19973729212296E+00 -1.03911849378747E-01
|
|
6.25361507254477E+00 9.45474670709467E+00 3.32350383211595E+00
|
|
9.09233518530393E+00 6.30200843609435E+00 3.23185454590788E+00
|
|
9.11551362236106E+00 9.30582334659732E+00 7.63336160221588E-03
|
|
6.61205599919055E+00 6.46093362067003E+00 6.85803406278774E+00
|
|
6.72140654568155E+00 9.86584774969485E+00 9.31474993259050E+00
|
|
9.24072616449047E+00 6.34357419630288E+00 9.84409372665602E+00
|
|
9.43382615244409E+00 9.29240386101500E+00 6.22096790067579E+00
|
|
Reduced coordinates (xred)
|
|
3.05495514775342E-02 1.52083019018599E-03 1.93518207684036E-02
|
|
-1.71406327071695E-02 2.58959236329488E-01 2.19762936482011E-01
|
|
2.68126209769944E-01 -9.40435248518548E-03 2.79883825068401E-01
|
|
2.45673598348773E-01 2.70681414420540E-01 1.38194493825690E-02
|
|
1.99799548346942E-02 7.60845296591684E-02 4.94779143126444E-01
|
|
2.59605380868417E-02 2.66889072679109E-01 7.79876481689309E-01
|
|
2.12145257711060E-01 1.35411131309330E-02 7.46682823277827E-01
|
|
2.86728108653071E-01 2.62387105632101E-01 4.93723351169110E-01
|
|
7.95940720670546E-03 5.52690255956204E-01 -1.24659299244195E-03
|
|
-3.48841912823498E-03 7.72623662596875E-01 2.61674904609210E-01
|
|
2.06239712606656E-01 5.19184293013971E-01 2.58612463775552E-01
|
|
2.58561024106463E-01 7.77741002132382E-01 -3.77463736877963E-02
|
|
-1.56194540116257E-02 4.83405664316444E-01 4.65401608352657E-01
|
|
-2.39224324187445E-02 6.83004897206117E-01 7.32353298232004E-01
|
|
2.55707108722255E-01 4.83456733002396E-01 7.35030331908942E-01
|
|
2.62765629358741E-01 7.61792928719705E-01 5.11657105053273E-01
|
|
5.11603655658093E-01 -2.38268396677373E-02 2.53943429446237E-02
|
|
5.10290580492715E-01 2.08409819332448E-01 2.48235299280721E-01
|
|
7.57779824951746E-01 -6.72914847272304E-02 2.47830180540802E-01
|
|
7.46225611540256E-01 2.50702505857792E-01 -4.46501522943550E-04
|
|
5.36625310280893E-01 6.54819040584399E-03 4.93978951328672E-01
|
|
5.09929006348296E-01 2.23328398696943E-01 7.59604533144545E-01
|
|
7.64526981770352E-01 1.13070809583613E-02 7.39681306237148E-01
|
|
7.42886180936727E-01 2.80660881785110E-01 4.91268035253537E-01
|
|
4.91673591569777E-01 4.83976369408506E-01 -8.11177590778668E-03
|
|
4.88182285132301E-01 7.38075465034712E-01 2.59446044661666E-01
|
|
7.09784167471032E-01 4.91960065268879E-01 2.52291533638398E-01
|
|
7.11593569270965E-01 7.26449909960759E-01 5.95890835457914E-04
|
|
5.16163622106991E-01 5.04366402862610E-01 5.35365656735967E-01
|
|
5.24699964534079E-01 7.70167661959005E-01 7.27146755081225E-01
|
|
7.21368162723690E-01 4.95204855292965E-01 7.68469455632788E-01
|
|
7.36442322595167E-01 7.25402331070648E-01 4.85633715899749E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.79518E-01 5.18040E-02 (free atoms)
|
|
-7.66614780572574E-02 -1.05905116511523E-03 -1.55975698668127E-02
|
|
2.31787207139214E-03 8.92486358077379E-03 3.09627202454690E-02
|
|
-3.34088867809801E-02 1.79076802328493E-02 -5.44335047853436E-02
|
|
3.99753371362465E-02 -3.37085360395971E-02 1.65594972569259E-02
|
|
-7.05513051599997E-02 -6.69042217205813E-02 -1.52525368909468E-02
|
|
-1.13496682642318E-01 2.13222111918565E-02 -3.12254870052882E-02
|
|
9.24429071456298E-02 -2.43593458639310E-02 -2.13496890568304E-02
|
|
-1.64045925826741E-02 -5.17090986871546E-03 -9.44853351957144E-03
|
|
-2.38101589324185E-02 -9.14730457016485E-02 6.19445668402862E-02
|
|
9.08705313712195E-02 -7.34815318127327E-02 2.28455494504634E-02
|
|
1.31890841755816E-01 -9.21879431424541E-03 -3.65803564508891E-02
|
|
1.22530462073606E-02 -8.15647963596965E-02 3.56147008446412E-02
|
|
8.02152062805634E-03 1.56264744102875E-02 7.62849810457649E-02
|
|
3.46005166541127E-02 1.25345906343228E-01 -6.22795485525668E-02
|
|
1.55843828184928E-02 5.98024185448428E-02 3.08388746162017E-02
|
|
-3.52344679290443E-02 -2.76784108636828E-02 2.07166175420548E-02
|
|
-1.93057444326373E-02 5.21587465784536E-02 -7.01447252583140E-02
|
|
1.14767331087454E-02 9.05561033864020E-02 -2.53155794926073E-02
|
|
-5.63510401420363E-02 1.79518397479713E-01 -1.61410829973761E-02
|
|
3.68654037993708E-03 -2.36412526803360E-02 -3.19529257406919E-03
|
|
-3.92495311511287E-02 -2.32843406558404E-02 2.64313409438046E-02
|
|
-3.54863347330989E-02 1.43466442631624E-02 -1.14018015570267E-03
|
|
4.66328314896536E-02 -2.06016819269003E-02 2.05459399143120E-02
|
|
4.94223675031204E-03 -9.17172252648438E-02 3.88347967682958E-02
|
|
-4.27028733868557E-02 2.03911474447974E-02 3.29590862405379E-02
|
|
-3.90021180978803E-02 -2.06530101596509E-02 -9.73216208062744E-03
|
|
4.70890173661612E-02 -5.42763709800686E-04 -5.10971778973781E-02
|
|
7.29718352975565E-02 1.52858963842472E-02 -1.18914475354658E-02
|
|
-9.12639730038615E-02 -2.00461457721947E-02 -7.68256078328966E-02
|
|
-5.43181680613327E-02 9.33241181800245E-03 6.08717625651683E-02
|
|
6.24944690514838E-02 -4.07940830699400E-02 -1.04249966707398E-02
|
|
6.99967358613470E-02 2.53802452908369E-02 4.66650443495003E-02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
9.82033533913467E-01 1.35664454251261E-02 1.99804869993871E-01
|
|
-2.96919412345333E-02 -1.14327502469712E-01 -3.96632446344458E-01
|
|
4.27967839664355E-01 -2.29397383782800E-01 6.97293196300251E-01
|
|
-5.12084068715318E-01 4.31806346667239E-01 -2.12127159861221E-01
|
|
9.03762219099596E-01 8.57043080240646E-01 1.95384997573029E-01
|
|
1.45389250464809E+00 -2.73137525367682E-01 3.99998488537743E-01
|
|
-1.18419364053552E+00 3.12043220516955E-01 2.73489516817997E-01
|
|
2.10142830984055E-01 6.62393554182450E-02 1.21035714385710E-01
|
|
3.05008135924281E-01 1.17176971543812E+00 -7.93509901224066E-01
|
|
-1.16405150686532E+00 9.41298422521106E-01 -2.92651488460436E-01
|
|
-1.68952168289201E+00 1.18092755165484E-01 4.68594366135889E-01
|
|
-1.56961521916289E-01 1.04484504136771E+00 -4.56224317819854E-01
|
|
-1.02755679245402E-01 -2.00175137195783E-01 -9.77210607196248E-01
|
|
-4.43232618339183E-01 -1.60568106025675E+00 7.97801016958380E-01
|
|
-1.99635943904893E-01 -7.66068981559436E-01 -3.95045983833543E-01
|
|
4.51353534171058E-01 3.54560443163777E-01 -2.65379870713722E-01
|
|
2.47306586182083E-01 -6.68153543669991E-01 8.98553930559003E-01
|
|
-1.47016951123028E-01 -1.16002368437981E+00 3.24292573300299E-01
|
|
7.21856824219485E-01 -2.29963067171512E+00 2.06767273196388E-01
|
|
-4.72245822669940E-02 3.02844446835105E-01 4.09316978738263E-02
|
|
5.02786494045959E-01 2.98272403801315E-01 -3.38585477490137E-01
|
|
4.54579947930996E-01 -1.83780513011110E-01 1.46057077945512E-02
|
|
-5.97366571382463E-01 2.63907545483593E-01 -2.63193490302336E-01
|
|
-6.33100527714972E-02 1.17489765564265E+00 -4.97473746601870E-01
|
|
5.47023808085621E-01 -2.61210598767855E-01 -4.22205894741291E-01
|
|
4.99617132833847E-01 2.64565060145128E-01 1.24668996252838E-01
|
|
-6.03210312460525E-01 6.95280312254679E-03 6.54554848865413E-01
|
|
-9.34769210161699E-01 -1.95812332682207E-01 1.52329442929316E-01
|
|
1.16909149417947E+00 2.56791127341814E-01 9.84136036339406E-01
|
|
6.95815732865671E-01 -1.19548195388611E-01 -7.79767278459806E-01
|
|
-8.00554148549507E-01 5.22572204125932E-01 1.33544207352177E-01
|
|
-8.96658186383855E-01 -3.25120942175621E-01 -5.97779218117099E-01
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.08298E-03 4.30246E-04 (free atoms)
|
|
-9.53125933711095E-06 -2.92291931727212E-04 8.99579127689687E-04
|
|
-4.80168597610145E-05 6.71435921430226E-04 2.58680494306983E-04
|
|
4.61552629659300E-04 -2.13291369051889E-05 4.15127466399091E-05
|
|
6.25699409496411E-04 5.20601441200263E-04 5.29281548704112E-04
|
|
-6.35297367896183E-04 -6.89504601088109E-04 1.69429570280914E-04
|
|
-4.33797913172156E-04 5.54706280341607E-05 4.29402526255504E-05
|
|
-1.86020717086931E-04 2.06488483071592E-04 1.99183960417656E-04
|
|
7.89198589857912E-04 -1.66389265223859E-04 -2.75455456612923E-04
|
|
-4.51036657278520E-04 2.21012871993548E-05 4.79028388048934E-05
|
|
-5.51313032508225E-04 -6.59124307900400E-05 -6.23937469120139E-04
|
|
-1.97421983625821E-04 -4.76967738155632E-04 3.94873823243147E-04
|
|
4.08131364716770E-04 1.56089680172462E-04 -2.43477667986813E-05
|
|
-1.84794181025875E-04 2.04684669591702E-04 2.69865184382363E-04
|
|
-4.39906557678156E-04 -6.11677160512163E-04 1.57268456288434E-04
|
|
-9.42942448782477E-04 -4.74119681436373E-05 6.08731932474722E-04
|
|
1.06640527791234E-04 1.69253075538819E-04 -5.00034034725507E-04
|
|
-3.53645018711966E-04 5.62570640543794E-04 1.67349172607120E-04
|
|
-2.87860436095146E-04 9.75480649828089E-05 -5.22832225617548E-04
|
|
1.75878076469169E-04 -7.53372837930537E-04 6.84040379785862E-04
|
|
-3.85577686946714E-05 7.99658659908179E-06 -1.70672219600490E-05
|
|
2.97344148255214E-04 4.26142327074406E-04 -7.90704040921088E-04
|
|
7.34434680400915E-04 1.95700116077673E-04 5.24339605759292E-04
|
|
-2.62769762701724E-04 8.57563744119408E-05 -1.08298195233471E-03
|
|
-6.83573453403859E-04 -2.64352240985189E-05 6.87765211985591E-05
|
|
2.42537787423755E-04 -2.68094979671025E-05 7.71974127854925E-05
|
|
8.50472441957353E-04 -1.08239846656922E-04 -2.68071779898995E-04
|
|
1.96514618580000E-05 -6.41678750969935E-04 -6.43170257635545E-04
|
|
-2.78705554111494E-04 2.41917207773941E-04 -6.73960809367940E-04
|
|
3.04205222103120E-04 -3.50725900415821E-04 -1.39871215348414E-04
|
|
1.42380202395190E-04 2.90316973458750E-05 3.14487108025347E-04
|
|
9.70606080489870E-04 9.74477642769446E-05 3.43820530291798E-04
|
|
-1.43541651002880E-04 5.28510325259635E-04 -2.36826435970305E-04
|
|
Kinetic energy of ions (ekin) [Ha]= 4.37020527922537E-01
|
|
Total energy (etotal) [Ha]= -7.17164459010026E+01
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-2.71380E-02
|
|
Relative =-3.78478E-04
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.423E-12; max= 62.262E-11
|
|
reduced coordinates (array xred) for 32 atoms
|
|
0.030549551478 0.001520830190 0.019351820768
|
|
-0.017140632707 0.258959236329 0.219762936482
|
|
0.268126209770 -0.009404352485 0.279883825068
|
|
0.245673598349 0.270681414421 0.013819449383
|
|
0.019979954835 0.076084529659 0.494779143126
|
|
0.025960538087 0.266889072679 0.779876481689
|
|
0.212145257711 0.013541113131 0.746682823278
|
|
0.286728108653 0.262387105632 0.493723351169
|
|
0.007959407207 0.552690255956 -0.001246592992
|
|
-0.003488419128 0.772623662597 0.261674904609
|
|
0.206239712607 0.519184293014 0.258612463776
|
|
0.258561024106 0.777741002132 -0.037746373688
|
|
-0.015619454012 0.483405664316 0.465401608353
|
|
-0.023922432419 0.683004897206 0.732353298232
|
|
0.255707108722 0.483456733002 0.735030331909
|
|
0.262765629359 0.761792928720 0.511657105053
|
|
0.511603655658 -0.023826839668 0.025394342945
|
|
0.510290580493 0.208409819332 0.248235299281
|
|
0.757779824952 -0.067291484727 0.247830180541
|
|
0.746225611540 0.250702505858 -0.000446501523
|
|
0.536625310281 0.006548190406 0.493978951329
|
|
0.509929006348 0.223328398697 0.759604533145
|
|
0.764526981770 0.011307080958 0.739681306237
|
|
0.742886180937 0.280660881785 0.491268035254
|
|
0.491673591570 0.483976369409 -0.008111775908
|
|
0.488182285132 0.738075465035 0.259446044662
|
|
0.709784167471 0.491960065269 0.252291533638
|
|
0.711593569271 0.726449909961 0.000595890835
|
|
0.516163622107 0.504366402863 0.535365656736
|
|
0.524699964534 0.770167661959 0.727146755081
|
|
0.721368162724 0.495204855293 0.768469455633
|
|
0.736442322595 0.725402331071 0.485633715900
|
|
rms dE/dt= 6.6361E-01; max dE/dt= 1.4539E+00; dE/dt below (all hartree)
|
|
1 0.982054918791 0.013581475549 0.199803337653
|
|
2 -0.029670556357 -0.114312472346 -0.396633978685
|
|
3 0.427989224542 -0.229382353659 0.697291663959
|
|
4 -0.512062683838 0.431821376791 -0.212128692202
|
|
5 0.903783603977 0.857058110364 0.195383465232
|
|
6 1.453913889526 -0.273122495244 0.399996956197
|
|
7 -1.184172255658 0.312058250641 0.273487984477
|
|
8 0.210164215862 0.066254385542 0.121034182045
|
|
9 0.305029520802 1.171784745562 -0.793511433565
|
|
10 -1.164030121988 0.941313452645 -0.292653020801
|
|
11 -1.689500298014 0.118107785289 0.468592833795
|
|
12 -0.156940137039 1.044860071491 -0.456225850161
|
|
13 -0.102734294368 -0.200160107072 -0.977212139537
|
|
14 -0.443211233462 -1.605666030133 0.797799484618
|
|
15 -0.199614559027 -0.766053951436 -0.395047516174
|
|
16 0.451374919049 0.354575473287 -0.265381403055
|
|
17 0.247327971060 -0.668138513546 0.898552398218
|
|
18 -0.146995566246 -1.160008654256 0.324291040959
|
|
19 0.721878209097 -2.299615641591 0.206765740856
|
|
20 -0.047203197389 0.302859476959 0.040930165533
|
|
21 0.502807878923 0.298287433925 -0.338587009831
|
|
22 0.454601332809 -0.183765482887 0.014604175454
|
|
23 -0.597345186505 0.263922575607 -0.263195022643
|
|
24 -0.063288667894 1.174912685766 -0.497475278943
|
|
25 0.547045192963 -0.261195568644 -0.422207427082
|
|
26 0.499638517711 0.264580090269 0.124667463912
|
|
27 -0.603188927583 0.006967833246 0.654553316525
|
|
28 -0.934747825284 -0.195797302558 0.152327910589
|
|
29 1.169112879057 0.256806157466 0.984134503999
|
|
30 0.695837117743 -0.119533165265 -0.779768810801
|
|
31 -0.800532763672 0.522587234250 0.133542675011
|
|
32 -0.896636801506 -0.325105912052 -0.597780750458
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.20708807885809 0.01030934292396 0.13118134936553
|
|
2 -0.11619223609061 1.75542252374698 1.48972021254517
|
|
3 1.81756323701157 -0.06374984884782 1.89726528978640
|
|
4 1.66536237187033 1.83488435619626 0.09367873127752
|
|
5 0.13543931947515 0.51575876947082 3.35398908505929
|
|
6 0.17598025825289 1.80917698153369 5.28659553180059
|
|
7 1.43808179607957 0.09179195661668 5.06158368651178
|
|
8 1.94366104586654 1.77865922720486 3.34683212472621
|
|
9 0.05395491153112 3.74655462269962 -0.00845035476585
|
|
10 -0.02364715619636 5.23743041154467 1.77383138736899
|
|
11 1.39804952289938 3.51942573993680 1.75307183581469
|
|
12 1.75272313864129 5.27211962830950 -0.25587360968666
|
|
13 -0.10588053073246 3.27689100136310 3.15484582620116
|
|
14 -0.16216442898854 4.62992630569703 4.96444727470977
|
|
15 1.73337713107146 3.27723718373083 4.98259424363019
|
|
16 1.78122514871797 5.16401146551216 3.46840073895991
|
|
17 3.46803841833559 -0.16151642866770 0.17214215724682
|
|
18 3.45913739687234 1.41276015565913 1.68272752778747
|
|
19 5.13680759804537 -0.45615282783835 1.67998132506103
|
|
20 5.05848435785439 1.69945212914757 -0.00302672668244
|
|
21 3.63765421087831 0.04438861147079 3.34856477687459
|
|
22 3.45668637250992 1.51388962533915 5.14917685703110
|
|
23 5.18254495508470 0.07664798859263 5.01412208256278
|
|
24 5.03584715911602 1.90253277080803 3.33018812730714
|
|
25 3.33293729625847 3.28075967423695 -0.05498778239367
|
|
26 3.30927056768559 5.00323647038585 1.75872248061728
|
|
27 4.81145655292377 3.33487923272304 1.71022376717243
|
|
28 4.82372205354514 4.92442962218402 0.00403940098482
|
|
29 3.49894933669242 3.41897881827145 3.62911532176115
|
|
30 3.55681515364232 5.22078177255745 4.92915336804213
|
|
31 4.88998167706964 3.35687488568311 5.20927003937016
|
|
32 4.99216578967370 4.91732833626286 3.29199442840761
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.07666147805726 -0.00105905116512 -0.01559756986681
|
|
2 0.00231787207139 0.00892486358077 0.03096272024547
|
|
3 -0.03340888678098 0.01790768023285 -0.05443350478534
|
|
4 0.03997533713625 -0.03370853603960 0.01655949725693
|
|
5 -0.07055130516000 -0.06690422172058 -0.01525253689095
|
|
6 -0.11349668264232 0.02132221119186 -0.03122548700529
|
|
7 0.09244290714563 -0.02435934586393 -0.02134968905683
|
|
8 -0.01640459258267 -0.00517090986872 -0.00944853351957
|
|
9 -0.02381015893242 -0.09147304570165 0.06194456684029
|
|
10 0.09087053137122 -0.07348153181273 0.02284554945046
|
|
11 0.13189084175582 -0.00921879431425 -0.03658035645089
|
|
12 0.01225304620736 -0.08156479635970 0.03561470084464
|
|
13 0.00802152062806 0.01562647441029 0.07628498104576
|
|
14 0.03460051665411 0.12534590634323 -0.06227954855257
|
|
15 0.01558438281849 0.05980241854484 0.03083887461620
|
|
16 -0.03523446792904 -0.02767841086368 0.02071661754205
|
|
17 -0.01930574443264 0.05215874657845 -0.07014472525831
|
|
18 0.01147673310875 0.09055610338640 -0.02531557949261
|
|
19 -0.05635104014204 0.17951839747971 -0.01614108299738
|
|
20 0.00368654037994 -0.02364125268034 -0.00319529257407
|
|
21 -0.03924953115113 -0.02328434065584 0.02643134094380
|
|
22 -0.03548633473310 0.01434664426316 -0.00114018015570
|
|
23 0.04663283148965 -0.02060168192690 0.02054593991431
|
|
24 0.00494223675031 -0.09171722526484 0.03883479676830
|
|
25 -0.04270287338686 0.02039114744480 0.03295908624054
|
|
26 -0.03900211809788 -0.02065301015965 -0.00973216208063
|
|
27 0.04708901736616 -0.00054276370980 -0.05109717789738
|
|
28 0.07297183529756 0.01528589638425 -0.01189144753547
|
|
29 -0.09126397300386 -0.02004614577219 -0.07682560783290
|
|
30 -0.05431816806133 0.00933241181800 0.06087176256517
|
|
31 0.06249446905148 -0.04079408306994 -0.01042499667074
|
|
32 0.06999673586135 0.02538024529084 0.04666504434950
|
|
frms,max,avg= 5.1804046E-02 1.7951840E-01 -1.669E-06 -1.173E-06 1.196E-07 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -3.94209136906963 -0.05445859593635 -0.80205922333638
|
|
2 0.11918976412662 0.45893489903253 1.59216695706568
|
|
3 -1.71795388723343 0.92084986455973 -2.79908312284620
|
|
4 2.05561431235055 -1.73336247034554 0.85152351437711
|
|
5 -3.62789367223143 -3.44035311714234 -0.78431691584800
|
|
6 -5.83623358694114 1.09643209130560 -1.60567896599392
|
|
7 4.75360501291553 -1.25260782233631 -1.09784505981468
|
|
8 -0.84355799642897 -0.26589885403038 -0.48586308771725
|
|
9 -1.22436749723974 -4.70373273645542 3.18531743047618
|
|
10 4.67275020648188 -3.77857197233581 1.17476528750282
|
|
11 6.78209919924328 -0.47404942378325 -1.88103740101172
|
|
12 0.63007691637214 -4.19423011266925 1.83138139740531
|
|
13 0.41248314063365 0.80354555459749 3.92273111595298
|
|
14 1.77922995387140 6.44554511686813 -3.20254288125331
|
|
15 0.80138111810436 3.07516374546077 1.58579855929141
|
|
16 -1.81182903639173 -1.42328099249265 1.06529121637669
|
|
17 -0.99274121018801 2.68211036258447 -3.60698649483426
|
|
18 0.59015729515820 4.65658167077719 -1.30177932841664
|
|
19 -2.89768674713138 9.23120637936870 -0.83000778988202
|
|
20 0.18956951237781 -1.21568198927159 -0.16430853666143
|
|
21 -2.01829187111853 -1.19732883659391 1.35915408426755
|
|
22 -1.82478054710584 0.73773404789670 -0.05863041601706
|
|
23 2.39795640769333 -1.05938098991118 1.05651462061740
|
|
24 0.25414001048548 -4.71628895338430 1.99696537347651
|
|
25 -2.19586985378846 1.04855487246834 1.69482421541892
|
|
26 -2.00556938145981 -1.06202039353922 -0.50044785350700
|
|
27 2.42141442666250 -0.02791002978382 -2.62752231078332
|
|
28 3.75236232592356 0.78603232982056 -0.61148276661574
|
|
29 -4.69298178697805 -1.03081417465834 -3.95053126076428
|
|
30 -2.79315227053572 0.47989187024119 3.13015162124818
|
|
31 3.21359453672993 -2.09771591749132 -0.53607483758151
|
|
32 3.59937657471164 1.30510457717958 2.39961285940797
|
|
frms,max,avg= 2.6638710E+00 9.2312064E+00 -8.584E-05 -6.033E-05 6.151E-06 e/A
|
|
length scales= 12.810000000000 12.810000000000 12.810000000000 bohr
|
|
= 6.778760042038 6.778760042038 6.778760042038 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.50979 Average Vxc (hartree)= -0.43332
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 80, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.03174 0.07011 0.07590 0.08280 0.08591 0.09196 0.10266 0.17681
|
|
0.17943 0.18393 0.18756 0.19002 0.19073 0.19708 0.19919 0.20211
|
|
0.20676 0.21121 0.21923 0.26858 0.27040 0.27174 0.27368 0.33601
|
|
0.34117 0.34280 0.34484 0.36825 0.37052 0.37810 0.43868 0.44528
|
|
0.44933 0.45195 0.45870 0.46104 0.46345 0.46767 0.46916 0.47459
|
|
0.47628 0.48142 0.48713 0.48971 0.49518 0.49855 0.50151 0.50329
|
|
0.50571 0.51013 0.51937 0.55794 0.56097 0.56506 0.56775 0.57353
|
|
0.57359 0.58200 0.58416 0.58817 0.59897 0.60100 0.61326 0.65945
|
|
0.66558 0.66806 0.67614 0.68084 0.68316 0.68899 0.69104 0.69508
|
|
0.69934 0.70378 0.70613 0.70935 0.71579 0.71618 0.72652 0.72694
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99888 1.99775
|
|
1.99656 1.99547 1.99080 1.98824 1.98488 1.97653 1.97259 1.95199
|
|
1.94291 1.90384 1.83138 1.78438 1.64620 1.53089 1.41018 1.32919
|
|
1.21138 0.98182 0.53459 0.01251 0.00910 0.00593 0.00447 0.00244
|
|
0.00242 0.00100 0.00080 0.00052 0.00017 0.00014 0.00004 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, itime: 50, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.96895004846572E+01
|
|
hartree : 1.08581409316643E+00
|
|
xc : -4.08899848576439E+01
|
|
Ewald energy : -1.01754631813441E+02
|
|
psp_core : 8.39425473577328E-01
|
|
local_psp : 1.13697120513759E+01
|
|
non_local_psp : 1.80518155129295E+01
|
|
internal : -7.16083490553783E+01
|
|
'-kT*entropy' : -1.08096845624303E-01
|
|
total_energy : -7.17164459010026E+01
|
|
total_energy_eV : -1.95150373848710E+03
|
|
band_energy : 2.98427188010640E+01
|
|
...
|
|
|
|
rms coord change= 2.3568E-02 atom, delta coord (reduced):
|
|
1 0.030549551478 0.001520830190 0.019351820768
|
|
2 -0.017140632707 0.008959236329 -0.030237063518
|
|
3 0.018126209770 -0.009404352485 0.029883825068
|
|
4 -0.004326401651 0.020681414421 0.013819449383
|
|
5 0.019979954835 0.076084529659 -0.005220856874
|
|
6 0.025960538087 0.016889072679 0.029876481689
|
|
7 -0.037854742289 0.013541113131 -0.003317176722
|
|
8 0.036728108653 0.012387105632 -0.006276648831
|
|
9 0.007959407207 0.052690255956 -0.001246592992
|
|
10 -0.003488419128 0.022623662597 0.011674904609
|
|
11 -0.043760287393 0.019184293014 0.008612463776
|
|
12 0.008561024106 0.027741002132 -0.037746373688
|
|
13 -0.015619454012 -0.016594335684 -0.034598391647
|
|
14 -0.023922432419 -0.066995102794 -0.017646701768
|
|
15 0.005707108722 -0.016543266998 -0.014969668091
|
|
16 0.012765629359 0.011792928720 0.011657105053
|
|
17 0.011603655658 -0.023826839668 0.025394342945
|
|
18 0.010290580493 -0.041590180668 -0.001764700719
|
|
19 0.007779824952 -0.067291484727 -0.002169819459
|
|
20 -0.003774388460 0.000702505858 -0.000446501523
|
|
21 0.036625310281 0.006548190406 -0.006021048671
|
|
22 0.009929006348 -0.026671601303 0.009604533145
|
|
23 0.014526981770 0.011307080958 -0.010318693763
|
|
24 -0.007113819063 0.030660881785 -0.008731964746
|
|
25 -0.008326408430 -0.016023630591 -0.008111775908
|
|
26 -0.011817714868 -0.011924534965 0.009446044662
|
|
27 -0.040215832529 -0.008039934731 0.002291533638
|
|
28 -0.038406430729 -0.023550090039 0.000595890835
|
|
29 0.016163622107 0.004366402863 0.035365656736
|
|
30 0.024699964534 0.020167661959 -0.022853244919
|
|
31 -0.028631837276 -0.004795144707 0.018469455633
|
|
32 -0.013557677405 -0.024597668929 -0.014366284100
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.08501397E-03 sigma(3 2)= 6.12509637E-05
|
|
sigma(2 2)= -3.89981293E-03 sigma(3 1)= -2.26650679E-05
|
|
sigma(3 3)= -4.09243532E-03 sigma(2 1)= -2.16462523E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1844E+02 GPa]
|
|
- sigma(1 1)= -1.20185240E+02 sigma(3 2)= 1.80206527E+00
|
|
- sigma(2 2)= -1.14736438E+02 sigma(3 1)= -6.66829208E-01
|
|
- sigma(3 3)= -1.20403584E+02 sigma(2 1)= -6.36854623E-01
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.2810000000E+01 1.2810000000E+01 1.2810000000E+01 Bohr
|
|
amu 2.69815390E+01
|
|
bandpp 40
|
|
densfor_pred 6
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal -7.1716445901E+01
|
|
fcart -7.6661478057E-02 -1.0590511651E-03 -1.5597569867E-02
|
|
2.3178720714E-03 8.9248635808E-03 3.0962720245E-02
|
|
-3.3408886781E-02 1.7907680233E-02 -5.4433504785E-02
|
|
3.9975337136E-02 -3.3708536040E-02 1.6559497257E-02
|
|
-7.0551305160E-02 -6.6904221721E-02 -1.5252536891E-02
|
|
-1.1349668264E-01 2.1322211192E-02 -3.1225487005E-02
|
|
9.2442907146E-02 -2.4359345864E-02 -2.1349689057E-02
|
|
-1.6404592583E-02 -5.1709098687E-03 -9.4485335196E-03
|
|
-2.3810158932E-02 -9.1473045702E-02 6.1944566840E-02
|
|
9.0870531371E-02 -7.3481531813E-02 2.2845549450E-02
|
|
1.3189084176E-01 -9.2187943142E-03 -3.6580356451E-02
|
|
1.2253046207E-02 -8.1564796360E-02 3.5614700845E-02
|
|
8.0215206281E-03 1.5626474410E-02 7.6284981046E-02
|
|
3.4600516654E-02 1.2534590634E-01 -6.2279548553E-02
|
|
1.5584382818E-02 5.9802418545E-02 3.0838874616E-02
|
|
-3.5234467929E-02 -2.7678410864E-02 2.0716617542E-02
|
|
-1.9305744433E-02 5.2158746578E-02 -7.0144725258E-02
|
|
1.1476733109E-02 9.0556103386E-02 -2.5315579493E-02
|
|
-5.6351040142E-02 1.7951839748E-01 -1.6141082997E-02
|
|
3.6865403799E-03 -2.3641252680E-02 -3.1952925741E-03
|
|
-3.9249531151E-02 -2.3284340656E-02 2.6431340944E-02
|
|
-3.5486334733E-02 1.4346644263E-02 -1.1401801557E-03
|
|
4.6632831490E-02 -2.0601681927E-02 2.0545939914E-02
|
|
4.9422367503E-03 -9.1717225265E-02 3.8834796768E-02
|
|
-4.2702873387E-02 2.0391147445E-02 3.2959086241E-02
|
|
-3.9002118098E-02 -2.0653010160E-02 -9.7321620806E-03
|
|
4.7089017366E-02 -5.4276370980E-04 -5.1097177897E-02
|
|
7.2971835298E-02 1.5285896384E-02 -1.1891447535E-02
|
|
-9.1263973004E-02 -2.0046145772E-02 -7.6825607833E-02
|
|
-5.4318168061E-02 9.3324118180E-03 6.0871762565E-02
|
|
6.2494469051E-02 -4.0794083070E-02 -1.0424996671E-02
|
|
6.9996735861E-02 2.5380245291E-02 4.6665044350E-02
|
|
- fftalg 312
|
|
ionmov 12
|
|
istwfk 2
|
|
ixc -1012
|
|
kptopt 0
|
|
mdtemp 3.00000000E+03 3.00000000E+03
|
|
P mkmem 1
|
|
natom 32
|
|
nband 80
|
|
ngfft 20 20 20
|
|
nkpt 1
|
|
- npband 2
|
|
nstep 50
|
|
nsym 1
|
|
ntime 50
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 1.999999 1.999999 1.999998
|
|
1.998878 1.997753 1.996560 1.995468 1.990797 1.988243
|
|
1.984881 1.976532 1.972593 1.951992 1.942905 1.903843
|
|
1.831384 1.784384 1.646203 1.530894 1.410184 1.329192
|
|
1.211378 0.981823 0.534589 0.012506 0.009103 0.005931
|
|
0.004470 0.002437 0.002420 0.001000 0.000796 0.000522
|
|
0.000168 0.000135 0.000037 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 3
|
|
ortalg -2
|
|
paral_kgb 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 1
|
|
strten -4.0850139699E-03 -3.8998129296E-03 -4.0924353226E-03
|
|
6.1250963730E-05 -2.2665067927E-05 -2.1646252320E-05
|
|
tolvrs 1.00000000E-03
|
|
tsmear 9.50044600E-03 Hartree
|
|
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
vel -9.5312593371E-06 -2.9229193173E-04 8.9957912769E-04
|
|
-4.8016859761E-05 6.7143592143E-04 2.5868049431E-04
|
|
4.6155262966E-04 -2.1329136905E-05 4.1512746640E-05
|
|
6.2569940950E-04 5.2060144120E-04 5.2928154870E-04
|
|
-6.3529736790E-04 -6.8950460109E-04 1.6942957028E-04
|
|
-4.3379791317E-04 5.5470628034E-05 4.2940252626E-05
|
|
-1.8602071709E-04 2.0648848307E-04 1.9918396042E-04
|
|
7.8919858986E-04 -1.6638926522E-04 -2.7545545661E-04
|
|
-4.5103665728E-04 2.2101287199E-05 4.7902838805E-05
|
|
-5.5131303251E-04 -6.5912430790E-05 -6.2393746912E-04
|
|
-1.9742198363E-04 -4.7696773816E-04 3.9487382324E-04
|
|
4.0813136472E-04 1.5608968017E-04 -2.4347766799E-05
|
|
-1.8479418103E-04 2.0468466959E-04 2.6986518438E-04
|
|
-4.3990655768E-04 -6.1167716051E-04 1.5726845629E-04
|
|
-9.4294244878E-04 -4.7411968144E-05 6.0873193247E-04
|
|
1.0664052779E-04 1.6925307554E-04 -5.0003403473E-04
|
|
-3.5364501871E-04 5.6257064054E-04 1.6734917261E-04
|
|
-2.8786043610E-04 9.7548064983E-05 -5.2283222562E-04
|
|
1.7587807647E-04 -7.5337283793E-04 6.8404037979E-04
|
|
-3.8557768695E-05 7.9965865991E-06 -1.7067221960E-05
|
|
2.9734414826E-04 4.2614232707E-04 -7.9070404092E-04
|
|
7.3443468040E-04 1.9570011608E-04 5.2433960576E-04
|
|
-2.6276976270E-04 8.5756374412E-05 -1.0829819523E-03
|
|
-6.8357345340E-04 -2.6435224099E-05 6.8776521199E-05
|
|
2.4253778742E-04 -2.6809497967E-05 7.7197412785E-05
|
|
8.5047244196E-04 -1.0823984666E-04 -2.6807177990E-04
|
|
1.9651461858E-05 -6.4167875097E-04 -6.4317025764E-04
|
|
-2.7870555411E-04 2.4191720777E-04 -6.7396080937E-04
|
|
3.0420522210E-04 -3.5072590042E-04 -1.3987121535E-04
|
|
1.4238020240E-04 2.9031697346E-05 3.1448710803E-04
|
|
9.7060608049E-04 9.7447764277E-05 3.4382053029E-04
|
|
-1.4354165100E-04 5.2851032526E-04 -2.3682643597E-04
|
|
wfoptalg 114
|
|
xangst 2.0708807886E-01 1.0309342924E-02 1.3118134937E-01
|
|
-1.1619223609E-01 1.7554225237E+00 1.4897202125E+00
|
|
1.8175632370E+00 -6.3749848848E-02 1.8972652898E+00
|
|
1.6653623719E+00 1.8348843562E+00 9.3678731278E-02
|
|
1.3543931948E-01 5.1575876947E-01 3.3539890851E+00
|
|
1.7598025825E-01 1.8091769815E+00 5.2865955318E+00
|
|
1.4380817961E+00 9.1791956617E-02 5.0615836865E+00
|
|
1.9436610459E+00 1.7786592272E+00 3.3468321247E+00
|
|
5.3954911531E-02 3.7465546227E+00 -8.4503547658E-03
|
|
-2.3647156196E-02 5.2374304115E+00 1.7738313874E+00
|
|
1.3980495229E+00 3.5194257399E+00 1.7530718358E+00
|
|
1.7527231386E+00 5.2721196283E+00 -2.5587360969E-01
|
|
-1.0588053073E-01 3.2768910014E+00 3.1548458262E+00
|
|
-1.6216442899E-01 4.6299263057E+00 4.9644472747E+00
|
|
1.7333771311E+00 3.2772371837E+00 4.9825942436E+00
|
|
1.7812251487E+00 5.1640114655E+00 3.4684007390E+00
|
|
3.4680384183E+00 -1.6151642867E-01 1.7214215725E-01
|
|
3.4591373969E+00 1.4127601557E+00 1.6827275278E+00
|
|
5.1368075980E+00 -4.5615282784E-01 1.6799813251E+00
|
|
5.0584843579E+00 1.6994521291E+00 -3.0267266824E-03
|
|
3.6376542109E+00 4.4388611471E-02 3.3485647769E+00
|
|
3.4566863725E+00 1.5138896253E+00 5.1491768570E+00
|
|
5.1825449551E+00 7.6647988593E-02 5.0141220826E+00
|
|
5.0358471591E+00 1.9025327708E+00 3.3301881273E+00
|
|
3.3329372963E+00 3.2807596742E+00 -5.4987782394E-02
|
|
3.3092705677E+00 5.0032364704E+00 1.7587224806E+00
|
|
4.8114565529E+00 3.3348792327E+00 1.7102237672E+00
|
|
4.8237220535E+00 4.9244296222E+00 4.0394009848E-03
|
|
3.4989493367E+00 3.4189788183E+00 3.6291153218E+00
|
|
3.5568151536E+00 5.2207817726E+00 4.9291533680E+00
|
|
4.8899816771E+00 3.3568748857E+00 5.2092700394E+00
|
|
4.9921657897E+00 4.9173283363E+00 3.2919944284E+00
|
|
xcart 3.9133975443E-01 1.9481834736E-02 2.4789682404E-01
|
|
-2.1957150498E-01 3.3172678174E+00 2.8151632163E+00
|
|
3.4346967472E+00 -1.2046975534E-01 3.5853117991E+00
|
|
3.1470787948E+00 3.4674289187E+00 1.7702714659E-01
|
|
2.5594322143E-01 9.7464282493E-01 6.3381208234E+00
|
|
3.3255449289E-01 3.4188490210E+00 9.9902177304E+00
|
|
2.7175807513E+00 1.7346165921E-01 9.5650069662E+00
|
|
3.6729870718E+00 3.3611788231E+00 6.3245961285E+00
|
|
1.0196000632E-01 7.0799621788E+00 -1.5968856233E-02
|
|
-4.4686649033E-02 9.8973091179E+00 3.3520555280E+00
|
|
2.6419307185E+00 6.6507507935E+00 3.3128256610E+00
|
|
3.3121667188E+00 9.9628622373E+00 -4.8353104694E-01
|
|
-2.0008520589E-01 6.1924265599E+00 5.9617946030E+00
|
|
-3.0644635928E-01 8.7492927332E+00 9.3814457504E+00
|
|
3.2756080627E+00 6.1930807498E+00 9.4157385518E+00
|
|
3.3660277121E+00 9.7585674169E+00 6.5543275157E+00
|
|
6.5536428290E+00 -3.0522181614E-01 3.2530153312E-01
|
|
6.5368223361E+00 2.6697297856E+00 3.1798941838E+00
|
|
9.7071595576E+00 -8.6200391936E-01 3.1747046127E+00
|
|
9.5591500838E+00 3.2114991000E+00 -5.7196845089E-03
|
|
6.8741702247E+00 8.3882319099E-02 6.3278703665E+00
|
|
6.5321905713E+00 2.8608367873E+00 9.7305340696E+00
|
|
9.7935906365E+00 1.4484370708E-01 9.4753175329E+00
|
|
9.5163719778E+00 3.5952658957E+00 6.2931435316E+00
|
|
6.2983387080E+00 6.1997372921E+00 -1.0391184938E-01
|
|
6.2536150725E+00 9.4547467071E+00 3.3235038321E+00
|
|
9.0923351853E+00 6.3020084361E+00 3.2318545459E+00
|
|
9.1155136224E+00 9.3058233466E+00 7.6333616022E-03
|
|
6.6120559992E+00 6.4609336207E+00 6.8580340628E+00
|
|
6.7214065457E+00 9.8658477497E+00 9.3147499326E+00
|
|
9.2407261645E+00 6.3435741963E+00 9.8440937267E+00
|
|
9.4338261524E+00 9.2924038610E+00 6.2209679007E+00
|
|
xred 3.0549551478E-02 1.5208301902E-03 1.9351820768E-02
|
|
-1.7140632707E-02 2.5895923633E-01 2.1976293648E-01
|
|
2.6812620977E-01 -9.4043524852E-03 2.7988382507E-01
|
|
2.4567359835E-01 2.7068141442E-01 1.3819449383E-02
|
|
1.9979954835E-02 7.6084529659E-02 4.9477914313E-01
|
|
2.5960538087E-02 2.6688907268E-01 7.7987648169E-01
|
|
2.1214525771E-01 1.3541113131E-02 7.4668282328E-01
|
|
2.8672810865E-01 2.6238710563E-01 4.9372335117E-01
|
|
7.9594072067E-03 5.5269025596E-01 -1.2465929924E-03
|
|
-3.4884191282E-03 7.7262366260E-01 2.6167490461E-01
|
|
2.0623971261E-01 5.1918429301E-01 2.5861246378E-01
|
|
2.5856102411E-01 7.7774100213E-01 -3.7746373688E-02
|
|
-1.5619454012E-02 4.8340566432E-01 4.6540160835E-01
|
|
-2.3922432419E-02 6.8300489721E-01 7.3235329823E-01
|
|
2.5570710872E-01 4.8345673300E-01 7.3503033191E-01
|
|
2.6276562936E-01 7.6179292872E-01 5.1165710505E-01
|
|
5.1160365566E-01 -2.3826839668E-02 2.5394342945E-02
|
|
5.1029058049E-01 2.0840981933E-01 2.4823529928E-01
|
|
7.5777982495E-01 -6.7291484727E-02 2.4783018054E-01
|
|
7.4622561154E-01 2.5070250586E-01 -4.4650152294E-04
|
|
5.3662531028E-01 6.5481904058E-03 4.9397895133E-01
|
|
5.0992900635E-01 2.2332839870E-01 7.5960453314E-01
|
|
7.6452698177E-01 1.1307080958E-02 7.3968130624E-01
|
|
7.4288618094E-01 2.8066088179E-01 4.9126803525E-01
|
|
4.9167359157E-01 4.8397636941E-01 -8.1117759078E-03
|
|
4.8818228513E-01 7.3807546503E-01 2.5944604466E-01
|
|
7.0978416747E-01 4.9196006527E-01 2.5229153364E-01
|
|
7.1159356927E-01 7.2644990996E-01 5.9589083546E-04
|
|
5.1616362211E-01 5.0436640286E-01 5.3536565674E-01
|
|
5.2469996453E-01 7.7016766196E-01 7.2714675508E-01
|
|
7.2136816272E-01 4.9520485529E-01 7.6846945563E-01
|
|
7.3644232260E-01 7.2540233107E-01 4.8563371590E-01
|
|
znucl 13.00000
|
|
|
|
================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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|
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Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 161.5 wall= 317.7
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 323.2 wall= 635.4
|