mirror of https://github.com/abinit/abinit.git
907 lines
48 KiB
Plaintext
907 lines
48 KiB
Plaintext
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.Version 5.8.2 of ABINIT
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.(sequential version, prepared for a x86_64_linux_gnu4.3 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 13 May 2009.
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- input file -> /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/v4/Input/t55.in
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- output file -> t55.out
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- root for input files -> t55i
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- root for output files -> t55o
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DATASET 1 : space group R3 c (#161); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
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lmnmax = 3 lnmax = 3 mband = 34 mffmem = 1
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P mgfft = 16 mkmem = 2 mpssoang= 3 mpw = 181
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mqgrid = 3001 natom = 10 nfft = 4096 nkpt = 2
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 6 n1xccc = 0 ntypat = 3 occopt = 1
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================================================================================
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P This job should need less than 2.146 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.190 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Pc (# 7); Bravais mP (primitive monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
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lmnmax = 3 lnmax = 3 mband = 34 mffmem = 1
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P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 181
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mqgrid = 3001 natom = 10 nfft = 4096 nkpt = 3
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 2 n1xccc = 0 ntypat = 3 occopt = 1
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================================================================================
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P This job should need less than 2.253 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 0.284 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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-outvars: echo values of preprocessed input variables --------
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acell 1.0260157145E+01 1.0260157145E+01 1.0260157145E+01 Bohr
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amu 9.29063800E+01 6.94100000E+00 1.59994000E+01
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berryopt1 -1
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berryopt2 4
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diemac 6.00000000E+00
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ecut 3.00000000E+00 Hartree
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efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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efield2 1.00000000E-04 0.00000000E+00 0.00000000E+00
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getwfk1 0
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getwfk2 1
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iscf 5
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ixc 7
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jdtset 1 2
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kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kptrlen 1.91510682E+01
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kptrlatt 2 0 0 0 2 0 0 0 2
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P mkmem1 2
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P mkmem2 3
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natom 10
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nband1 34
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nband2 34
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ndtset 2
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ngfft 16 16 16
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nkpt1 2
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nkpt2 3
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nstep 200
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nsym1 6
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nsym2 2
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ntypat 3
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occ1 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
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occ2 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
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rprim 5.3882578138E-01 0.0000000000E+00 8.4241722283E-01
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-2.6941289069E-01 4.6663681489E-01 8.4241722283E-01
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-2.6941289069E-01 -4.6663681489E-01 8.4241722283E-01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup1 161
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spgroup2 7
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symafm1 1 1 1 1 1 1
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symafm2 1 1
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symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
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symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
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tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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toldfe 1.00000000E-10 Hartree
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typat 1 1 2 2 3 3 3 3 3 3
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wtk1 0.25000 0.75000
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wtk2 0.25000 0.25000 0.50000
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xangst 0.0000000000E+00 0.0000000000E+00 -8.5303879162E-03
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0.0000000000E+00 0.0000000000E+00 6.8522519267E+00
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0.0000000000E+00 0.0000000000E+00 3.8847380230E+00
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0.0000000000E+00 0.0000000000E+00 1.0745520338E+01
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1.4079003709E+00 6.5979245129E-01 5.4571231627E+00
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-1.2753472095E+00 8.8938126151E-01 5.4571231627E+00
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-1.3255316138E-01 -1.5491737128E+00 5.4571231627E+00
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1.3302083189E+00 -9.8440349033E-01 7.7440506009E+00
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1.8741427077E-01 1.6441959416E+00 7.7440506009E+00
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-1.5176225896E+00 -6.5979245129E-01 7.7440506009E+00
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xcart 0.0000000000E+00 0.0000000000E+00 -1.6120096969E-02
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0.0000000000E+00 0.0000000000E+00 1.2948879535E+01
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0.0000000000E+00 0.0000000000E+00 7.3410909615E+00
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0.0000000000E+00 0.0000000000E+00 2.0306090593E+01
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2.6605461233E+00 1.2468270375E+00 1.0312468251E+01
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-2.4100569502E+00 1.6806870120E+00 1.0312468251E+01
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-2.5048917306E-01 -2.9275140495E+00 1.0312468251E+01
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2.5137294223E+00 -1.8602530010E+00 1.4634134795E+01
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3.5416164515E-01 3.1070800385E+00 1.4634134795E+01
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-2.8678910675E+00 -1.2468270375E+00 1.4634134795E+01
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xred -6.2167749428E-04 -6.2167749428E-04 -6.2167749428E-04
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4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
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2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
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7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
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7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
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1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
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3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
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8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
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6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
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2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
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znucl 41.00000 3.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 5.5284372 0.0000000 8.6433331 G(1)= 0.1205886 0.0000000 0.0385654
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R(2)= -2.7642186 4.7877671 8.6433331 G(2)= -0.0602943 0.1044328 0.0385654
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R(3)= -2.7642186 -4.7877671 8.6433331 G(3)= -0.0602943 -0.1044328 0.0385654
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Unit cell volume ucvol= 6.8633776E+02 bohr^3
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Angles (23,13,12)= 5.56324109E+01 5.56324109E+01 5.56324109E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.00793
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/41nb_001023.pspfhi
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/41nb_001023.pspfhi
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- Nb, fhi98PP: TM-type, LDA Perdew/Wang, l = 2 local
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41.00000 13.00000 1023 znucl, zion, pspdat
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6 7 2 2 539 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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1.20000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.024700 amesh (Hamman grid)
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pspatm : epsatm= 19.94110200
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--- l ekb(1:nproj) -->
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0 15.574102
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1 9.959063
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/03li.pspfhi
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/03li.pspfhi
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- Li, fhi98PP: TM-type, LDA PedewWang, l = 2 local
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3.00000 3.00000 1023 znucl, zion, pspdat
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6 7 2 2 433 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.80000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.024700 amesh (Hamman grid)
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pspatm : epsatm= 0.69307674
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--- l ekb(1:nproj) -->
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0 -5.775081
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1 -1.038282
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 3 psp file is /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/08o_001023.pspfhi
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- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.8.2/5.8.2-private/tests/Pspdir/08o_001023.pspfhi
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- O, fhi98PP: TM-type, LDA PerdewWang, l=2 local
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8.00000 6.00000 1023 znucl, zion, pspdat
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6 7 2 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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1.20000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.024700 amesh (Hamman grid)
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pspatm : epsatm= 2.60350195
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--- l ekb(1:nproj) -->
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0 4.939348
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1 -3.218107
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pspatm: atomic psp has been read and splines computed
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3.86847710E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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P newkpt: treating 34 bands with npw= 181 for ikpt= 1
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P newkpt: treating 34 bands with npw= 172 for ikpt= 2
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setup2: Arith. and geom. avg. npw (full set) are 174.250 174.207
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initberry: for direction 1, nkstr = 2, nstr = 4
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initberry: for direction 2, nkstr = 2, nstr = 4
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initberry: for direction 3, nkstr = 2, nstr = 4
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================================================================================
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -190.52718197997 -1.905E+02 1.585E-02 5.536E+02 3.938E-01 3.938E-01
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ETOT 2 -193.19450694067 -2.667E+00 4.156E-04 5.324E+01 3.469E-01 2.564E-01
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ETOT 3 -193.33884598437 -1.443E-01 3.561E-03 2.693E+01 7.183E-02 1.845E-01
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ETOT 4 -193.40968869416 -7.084E-02 1.240E-03 2.307E+00 1.688E-01 1.028E-01
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ETOT 5 -193.41541068111 -5.722E-03 2.527E-04 7.342E-01 3.206E-02 1.000E-01
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ETOT 6 -193.41768771069 -2.277E-03 9.428E-05 1.739E-02 2.245E-02 1.129E-01
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ETOT 7 -193.41773565288 -4.794E-05 1.246E-06 1.370E-03 3.988E-03 1.089E-01
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ETOT 8 -193.41773892461 -3.272E-06 5.859E-08 5.501E-05 1.054E-03 1.092E-01
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ETOT 9 -193.41773906698 -1.424E-07 2.575E-09 6.126E-06 2.531E-04 1.090E-01
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ETOT 10 -193.41773906781 -8.303E-10 1.282E-11 6.580E-06 1.661E-05 1.090E-01
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ETOT 11 -193.41773908151 -1.370E-08 1.073E-10 3.243E-07 5.515E-05 1.090E-01
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ETOT 12 -193.41773908224 -7.286E-10 1.147E-11 2.215E-09 1.274E-05 1.090E-01
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ETOT 13 -193.41773908224 -2.558E-12 3.737E-14 1.631E-09 7.272E-07 1.090E-01
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ETOT 14 -193.41773908224 -3.268E-12 5.350E-14 1.694E-10 6.488E-07 1.090E-01
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At SCF step 14, etot is converged :
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for the second time, diff in etot= 3.268E-12 < toldfe= 1.000E-10
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Computing the polarization (Berry phase) for reciprocal vector:
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0.50000 0.00000 0.00000 (in reduced coordinates)
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0.06029 0.00000 0.01928 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase 9.433668759E-01
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Ionic phase 9.998570024E-01
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Total phase 1.943223878E+00
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Remapping in [-1,1] -5.677612166E-02
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Polarization -6.533951314E-04 (a.u. of charge)/bohr^2
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Polarization -3.738384660E-02 C/m^2
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.50000 0.00000 (in reduced coordinates)
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-0.03015 0.05222 0.01928 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase 9.433668758E-01
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Ionic phase 9.998570024E-01
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Total phase 1.943223878E+00
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Remapping in [-1,1] -5.677612181E-02
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Polarization -6.533951332E-04 (a.u. of charge)/bohr^2
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Polarization -3.738384670E-02 C/m^2
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.00000 0.50000 (in reduced coordinates)
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-0.03015 -0.05222 0.01928 (in cartesian coordinates - atomic units)
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Number of strings: 4
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Number of k points in string: 2
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Summary of the results
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Electronic Berry phase 9.433668759E-01
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Ionic phase 9.998570024E-01
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Total phase 1.943223878E+00
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Remapping in [-1,1] -5.677612170E-02
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Polarization -6.533951318E-04 (a.u. of charge)/bohr^2
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Polarization -3.738384662E-02 C/m^2
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
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Electronic berry phase: 0.771439446E-12 -0.826810694E-12 0.356406184E-01
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Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
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Ionic: -0.452929247E-17 0.388225069E-17 0.377748285E-01
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Total: 0.771435766E-12 -0.826808591E-12 -0.214501499E-02
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
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Electronic berry phase: 0.441377239E-10 -0.473057766E-10 0.203916948E+01
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Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
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Ionic: -0.259142388E-15 0.222122047E-15 0.216127780E+01
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Total: 0.441375134E-10 -0.473056563E-10 -0.122726521E+00
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.49375818E-02 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.49375818E-02 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.71876098E-02 sigma(2 1)= 0.00000000E+00
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 2.0710E-14; max= 5.3497E-14
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0.2500 0.2500 0.2500 1 5.34967E-14 kpt; spin; max resid(k); each band:
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4.55E-15 5.42E-15 4.46E-14 4.07E-14 4.07E-14 3.22E-14 3.22E-14 4.54E-14
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3.33E-14 3.36E-14 3.36E-14 4.35E-14 4.35E-14 5.35E-14 3.16E-14 2.65E-14
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7.61E-15 6.94E-15 6.94E-15 6.19E-15 6.19E-15 1.47E-14 1.01E-14 1.01E-14
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7.71E-15 8.03E-15 8.03E-15 7.73E-15 2.43E-14 6.62E-15 6.62E-15 2.37E-14
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5.68E-15 5.68E-15
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-0.2500 0.2500 0.2500 1 4.29577E-14 kpt; spin; max resid(k); each band:
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4.74E-15 4.18E-15 3.88E-14 3.57E-14 4.13E-14 3.15E-14 3.44E-14 3.32E-14
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4.01E-14 3.67E-14 2.66E-14 4.30E-14 4.21E-14 3.79E-14 2.98E-14 3.33E-14
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7.80E-15 8.60E-15 7.12E-15 9.95E-15 1.52E-14 1.14E-14 1.17E-14 7.86E-15
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1.41E-14 1.14E-14 9.10E-15 7.07E-15 5.91E-15 1.01E-14 9.70E-15 1.50E-14
|
|
8.40E-15 6.86E-15
|
|
reduced coordinates (array xred) for 10 atoms
|
|
-0.000621677490 -0.000621677490 -0.000621677490
|
|
0.499378322510 0.499378322510 0.499378322510
|
|
0.283111884692 0.283111884692 0.283111884692
|
|
0.783111884692 0.783111884692 0.783111884692
|
|
0.718535759432 0.367498001272 0.107078681712
|
|
0.107078681712 0.718535759432 0.367498001272
|
|
0.367498001272 0.107078681712 0.718535759432
|
|
0.867498001272 0.218535759432 0.607078681712
|
|
0.607078681712 0.867498001272 0.218535759432
|
|
0.218535759432 0.607078681712 0.867498001272
|
|
rms dE/dt= 5.7846E-01; max dE/dt= 9.4187E-01; dE/dt below (all hartree)
|
|
1 0.941870693569 0.941870693569 0.941870693569
|
|
2 0.941870693569 0.941870693569 0.941870693569
|
|
3 0.284803764593 0.284803764593 0.284803764593
|
|
4 0.284803764593 0.284803764593 0.284803764593
|
|
5 -0.217085819575 -0.776872599203 -0.232834366367
|
|
6 -0.232834366367 -0.217085819575 -0.776872599203
|
|
7 -0.776872599203 -0.232834366367 -0.217085819575
|
|
8 -0.776872599203 -0.217085819575 -0.232834366367
|
|
9 -0.232834366367 -0.776872599203 -0.217085819575
|
|
10 -0.217085819575 -0.232834366367 -0.776872599203
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00853038785745
|
|
2 0.00000000000000 0.00000000000000 6.85225192666191
|
|
3 0.00000000000000 0.00000000000000 3.88473802305216
|
|
4 0.00000000000000 0.00000000000000 10.74552033757152
|
|
5 1.40790037085701 0.65979245129279 5.45712316277572
|
|
6 -1.27534720947327 0.88938126151331 5.45712316277572
|
|
7 -0.13255316138375 -1.54917371280610 5.45712316277572
|
|
8 1.33020831885816 -0.98440349032753 7.74405060094884
|
|
9 0.18741427076863 1.64419594162032 7.74405060094884
|
|
10 -1.51762258962679 -0.65979245129279 7.74405060094884
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.10897351165238
|
|
2 0.00000000000000 0.00000000000000 -0.10897351165238
|
|
3 0.00000000000000 0.00000000000000 -0.03295342515376
|
|
4 -0.00000000000000 0.00000000000000 -0.03295342515376
|
|
5 -0.03470150825376 0.05681544518604 0.04730897893538
|
|
6 -0.03185286473155 -0.05846011029041 0.04730897893538
|
|
7 0.06655437298531 0.00164466510437 0.04730897893538
|
|
8 0.06655437298531 -0.00164466510437 0.04730897893538
|
|
9 -0.03185286473155 0.05846011029041 0.04730897893538
|
|
10 -0.03470150825376 -0.05681544518604 0.04730897893538
|
|
frms,max,avg= 4.6884355E-02 1.0897351E-01 0.000E+00 0.000E+00 2.738E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -5.60364280246750
|
|
2 0.00000000000000 0.00000000000000 -5.60364280246750
|
|
3 0.00000000000000 0.00000000000000 -1.69453311065707
|
|
4 -0.00000000000000 0.00000000000000 -1.69453311065707
|
|
5 -1.78442315029017 2.92156741265091 2.43272530437486
|
|
6 -1.63794002307937 -3.00613948557780 2.43272530437486
|
|
7 3.42236317336955 0.08457207292689 2.43272530437486
|
|
8 3.42236317336955 -0.08457207292689 2.43272530437486
|
|
9 -1.63794002307937 3.00613948557780 2.43272530437486
|
|
10 -1.78442315029017 -2.92156741265091 2.43272530437486
|
|
frms,max,avg= 2.4108903E+00 5.6036428E+00 0.000E+00 0.000E+00 1.408E-04 e/A
|
|
length scales= 10.260157145000 10.260157145000 10.260157145000 bohr
|
|
= 5.429441317686 5.429441317686 5.429441317686 angstroms
|
|
prteigrs : about to open file t55o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.46511 Average Vxc (hartree)= -0.47051
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.90201 -1.89748 -0.94301 -0.91649 -0.91649 -0.87942 -0.87942 -0.85567
|
|
-0.77852 -0.76773 -0.76773 -0.72608 -0.72608 -0.72335 -0.46610 -0.42475
|
|
0.19067 0.19920 0.19920 0.20992 0.20992 0.23783 0.27766 0.27766
|
|
0.27878 0.33968 0.33968 0.35423 0.39465 0.40228 0.40228 0.44502
|
|
0.44958 0.44958
|
|
kpt# 2, nband= 34, wtk= 0.75000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.89547 -1.89306 -0.92317 -0.89843 -0.89511 -0.87180 -0.84266 -0.83473
|
|
-0.78258 -0.74238 -0.72065 -0.69677 -0.69387 -0.66125 -0.44366 -0.40787
|
|
0.18981 0.19957 0.21182 0.21724 0.24479 0.26198 0.26608 0.27900
|
|
0.30931 0.34449 0.35942 0.35972 0.38642 0.40717 0.41967 0.42123
|
|
0.45794 0.46511
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 3.6684E-01 at reduced coord. 0.9375 0.0625 0.9375
|
|
,Next maximum= 3.6684E-01 at reduced coord. 0.4375 0.4375 0.5625
|
|
, Minimum= 7.4493E-03 at reduced coord. 0.2500 0.1875 0.0625
|
|
,Next minimum= 7.4493E-03 at reduced coord. 0.0625 0.2500 0.1875
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 6.63427523871258E+01
|
|
Hartree energy = 2.37739159460273E+01
|
|
XC energy = -3.09852483402127E+01
|
|
Ewald energy = -1.67783490845544E+02
|
|
PspCore energy = 5.63640426658303E+00
|
|
Loc. psp. energy= -1.07858218216608E+02
|
|
NL psp energy= 1.74561457203861E+01
|
|
>>>>>>>>> Etotal= -1.93417739082243E+02
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -5.26316434350023E+03 ; Band energy (Ha)= -1.7060264250E+01
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.49375818E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.49375818E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.71876098E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.5575E+02 GPa]
|
|
- sigma(1 1)= 7.33688863E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.33688863E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.99886961E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.5284372 0.0000000 8.6433331 G(1)= 0.1205886 0.0000000 0.0385654
|
|
R(2)= -2.7642186 4.7877671 8.6433331 G(2)= -0.0602943 0.1044328 0.0385654
|
|
R(3)= -2.7642186 -4.7877671 8.6433331 G(3)= -0.0602943 -0.1044328 0.0385654
|
|
Unit cell volume ucvol= 6.8633776E+02 bohr^3
|
|
Angles (23,13,12)= 5.56324109E+01 5.56324109E+01 5.56324109E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00793
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t55o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 181, make ikpt,npw= 1 181
|
|
- newkpt: read input wf with ikpt,npw= 2 172, make ikpt,npw= 2 172
|
|
- newkpt: read input wf with ikpt,npw= 3 172, make ikpt,npw= 3 172
|
|
|
|
setup2: Arith. and geom. avg. npw (full set) are 174.250 174.207
|
|
initberry: for direction 1, nkstr = 2, nstr = 4
|
|
initberry: for direction 2, nkstr = 2, nstr = 4
|
|
initberry: for direction 3, nkstr = 2, nstr = 4
|
|
|
|
initberry: COMMENT -
|
|
As a rough estimate,
|
|
to be below the critical field, the bandgap of your system
|
|
should be larger than 0.03 eV.
|
|
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -193.40267295226 -1.934E+02 4.341E-04 4.373E+00 1.345E-01 1.345E-01
|
|
ETOT 2 -193.41645020845 -1.378E-02 1.267E-07 3.016E-01 6.595E-02 1.057E-01
|
|
ETOT 3 -193.41747305329 -1.023E-03 2.193E-05 6.842E-02 1.383E-02 1.121E-01
|
|
ETOT 4 -193.41771806027 -2.450E-04 5.308E-06 6.426E-03 8.071E-03 1.071E-01
|
|
ETOT 5 -193.41773807963 -2.002E-05 1.155E-06 8.605E-04 3.563E-03 1.094E-01
|
|
ETOT 6 -193.41774120822 -3.129E-06 8.416E-08 1.965E-04 9.504E-04 1.088E-01
|
|
ETOT 7 -193.41774161100 -4.028E-07 5.392E-08 1.505E-05 2.563E-04 1.089E-01
|
|
ETOT 8 -193.41774164336 -3.236E-08 5.305E-08 2.591E-07 7.142E-05 1.090E-01
|
|
ETOT 9 -193.41774164378 -4.217E-10 5.303E-08 7.399E-08 9.198E-06 1.090E-01
|
|
ETOT 10 -193.41774164393 -1.521E-10 5.304E-08 6.594E-09 5.965E-06 1.090E-01
|
|
ETOT 11 -193.41774164394 -1.288E-11 5.304E-08 1.112E-10 8.297E-08 1.090E-01
|
|
ETOT 12 -193.41774164394 5.684E-14 5.304E-08 8.306E-11 1.949E-07 1.090E-01
|
|
|
|
At SCF step 12, etot is converged :
|
|
for the second time, diff in etot= 5.684E-14 < toldfe= 1.000E-10
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.50000 0.00000 0.00000 (in reduced coordinates)
|
|
0.06029 0.00000 0.01928 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 9.495450048E-01
|
|
Ionic phase 9.998570024E-01
|
|
Total phase 1.949402007E+00
|
|
Remapping in [-1,1] -5.059799279E-02
|
|
|
|
Polarization -5.822955352E-04 (a.u. of charge)/bohr^2
|
|
Polarization -3.331590015E-02 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.50000 0.00000 (in reduced coordinates)
|
|
-0.03015 0.05222 0.01928 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 9.402778454E-01
|
|
Ionic phase 9.998570024E-01
|
|
Total phase 1.940134848E+00
|
|
Remapping in [-1,1] -5.986515223E-02
|
|
|
|
Polarization -6.889445398E-04 (a.u. of charge)/bohr^2
|
|
Polarization -3.941779752E-02 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.50000 (in reduced coordinates)
|
|
-0.03015 -0.05222 0.01928 (in cartesian coordinates - atomic units)
|
|
Number of strings: 4
|
|
Number of k points in string: 2
|
|
|
|
Summary of the results
|
|
Electronic Berry phase 9.402778452E-01
|
|
Ionic phase 9.998570024E-01
|
|
Total phase 1.940134848E+00
|
|
Remapping in [-1,1] -5.986515235E-02
|
|
|
|
Polarization -6.889445411E-04 (a.u. of charge)/bohr^2
|
|
Polarization -3.941779759E-02 C/m^2
|
|
|
|
|
|
Polarization in cartesian coordinates (a.u.):
|
|
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
|
|
Electronic berry phase: 0.746467875E-04 0.810159720E-12 0.356406193E-01
|
|
Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Ionic: -0.452929247E-17 0.258816713E-17 0.377748285E-01
|
|
Total: 0.746467875E-04 0.810162066E-12 -0.214501414E-02
|
|
|
|
Polarization in cartesian coordinates (C/m^2):
|
|
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
|
|
Electronic berry phase: 0.427089814E-02 0.463530952E-10 0.203916953E+01
|
|
Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
|
|
Ionic: -0.259142388E-15 0.148081365E-15 0.216127780E+01
|
|
Total: 0.427089814E-02 0.463532294E-10 -0.122726472E+00
|
|
|
|
Stress tensor imposing a constant electric field:
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.49370872E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.49380629E-02 sigma(3 1)= -3.65607265E-06
|
|
sigma(3 3)= 2.71876072E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
Stress tensor imposing a constant potential drop across each lattice vector:
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.49370947E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.49380629E-02 sigma(3 1)= 1.46997382E-08
|
|
sigma(3 3)= 2.71876072E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.4953E-08; max= 5.3038E-08
|
|
0.2500 0.2500 0.2500 1 5.22618E-08 kpt; spin; max resid(k); each band:
|
|
1.26E-10 1.40E-10 2.37E-09 3.25E-09 1.82E-09 1.38E-09 1.02E-09 1.48E-09
|
|
3.21E-09 6.70E-09 3.79E-09 6.30E-09 5.24E-09 3.77E-09 3.52E-09 4.34E-09
|
|
6.23E-09 5.80E-09 4.88E-09 1.23E-08 8.86E-09 7.69E-09 1.76E-08 1.63E-08
|
|
2.29E-08 4.40E-08 2.30E-08 3.67E-08 3.75E-08 2.71E-08 5.23E-08 3.99E-08
|
|
4.85E-08 4.81E-08
|
|
-0.2500 0.2500 0.2500 1 4.83150E-08 kpt; spin; max resid(k); each band:
|
|
8.40E-11 6.66E-11 2.01E-09 2.19E-09 2.86E-09 8.46E-10 1.98E-09 1.91E-09
|
|
5.64E-09 4.90E-09 2.80E-09 5.68E-09 5.11E-09 3.09E-09 3.71E-09 4.21E-09
|
|
5.60E-09 6.53E-09 8.86E-09 5.49E-09 1.75E-08 1.25E-08 1.25E-08 1.93E-08
|
|
4.48E-08 3.99E-08 3.46E-08 4.04E-08 2.21E-08 3.83E-08 3.75E-08 3.31E-08
|
|
4.83E-08 2.54E-08
|
|
0.2500 -0.2500 0.2500 1 5.30383E-08 kpt; spin; max resid(k); each band:
|
|
1.30E-10 6.19E-11 2.15E-09 1.49E-09 1.99E-09 1.30E-09 1.20E-09 1.15E-09
|
|
3.90E-09 3.48E-09 6.24E-09 4.01E-09 5.63E-09 5.13E-09 4.08E-09 3.43E-09
|
|
5.65E-09 1.08E-08 7.10E-09 4.44E-09 1.14E-08 1.69E-08 1.61E-08 1.92E-08
|
|
2.35E-08 2.70E-08 3.50E-08 3.25E-08 4.39E-08 2.95E-08 5.30E-08 4.56E-08
|
|
4.41E-08 4.64E-08
|
|
reduced coordinates (array xred) for 10 atoms
|
|
-0.000621677490 -0.000621677490 -0.000621677490
|
|
0.499378322510 0.499378322510 0.499378322510
|
|
0.283111884692 0.283111884692 0.283111884692
|
|
0.783111884692 0.783111884692 0.783111884692
|
|
0.718535759432 0.367498001272 0.107078681712
|
|
0.107078681712 0.718535759432 0.367498001272
|
|
0.367498001272 0.107078681712 0.718535759432
|
|
0.867498001272 0.218535759432 0.607078681712
|
|
0.607078681712 0.867498001272 0.218535759432
|
|
0.218535759432 0.607078681712 0.867498001272
|
|
rms dE/dt= 5.7847E-01; max dE/dt= 9.4551E-01; dE/dt below (all hartree)
|
|
1 0.936768054316 0.945508406683 0.943338846352
|
|
2 0.936768054316 0.943338846352 0.945508406683
|
|
3 0.284125470326 0.285077247293 0.285211339381
|
|
4 0.284125470326 0.285211339381 0.285077247293
|
|
5 -0.216586399648 -0.781119119052 -0.236577698946
|
|
6 -0.230689252452 -0.217532903271 -0.775762064071
|
|
7 -0.773736193383 -0.231240919478 -0.217139574958
|
|
8 -0.773736193383 -0.217139574958 -0.231240919478
|
|
9 -0.230689252452 -0.775762064071 -0.217532903271
|
|
10 -0.216586399648 -0.236577698946 -0.781119119052
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00853038785745
|
|
2 0.00000000000000 0.00000000000000 6.85225192666191
|
|
3 0.00000000000000 0.00000000000000 3.88473802305216
|
|
4 0.00000000000000 0.00000000000000 10.74552033757152
|
|
5 1.40790037085701 0.65979245129279 5.45712316277572
|
|
6 -1.27534720947327 0.88938126151331 5.45712316277572
|
|
7 -0.13255316138375 -1.54917371280610 5.45712316277572
|
|
8 1.33020831885816 -0.98440349032753 7.74405060094884
|
|
9 0.18741427076863 1.64419594162032 7.74405060094884
|
|
10 -1.51762258962679 -0.65979245129279 7.74405060094884
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00092317253213 -0.00022657329699 -0.10897363439196
|
|
2 0.00092317253213 0.00022657329699 -0.10897363439196
|
|
3 0.00012285603976 0.00001400361443 -0.03295353002118
|
|
4 0.00012285603976 -0.00001400361443 -0.03295353002118
|
|
5 -0.03524347772873 0.05686799445014 0.04759785192892
|
|
6 -0.03207154116107 -0.05829744376859 0.04720066727235
|
|
7 0.06626899031792 0.00147264313107 0.04712864521187
|
|
8 0.06626899031792 -0.00147264313107 0.04712864521187
|
|
9 -0.03207154116107 0.05829744376859 0.04720066727235
|
|
10 -0.03524347772873 -0.05686799445014 0.04759785192892
|
|
frms,max,avg= 4.6885442E-02 1.0897363E-01 2.431E-09 0.000E+00 2.736E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.04747143628440 -0.01165086639541 -5.60364911398989
|
|
2 0.04747143628440 0.01165086639541 -5.60364911398989
|
|
3 0.00631751103997 0.00072009474623 -1.69453850315604
|
|
4 0.00631751103997 -0.00072009474623 -1.69453850315604
|
|
5 -1.81229233888059 2.92426960423009 2.44757974970321
|
|
6 -1.64918481625671 -2.99777483741383 2.42715569519378
|
|
7 3.40768820781294 0.07572634814567 2.42345217224893
|
|
8 3.40768820781294 -0.07572634814567 2.42345217224893
|
|
9 -1.64918481625671 2.99777483741383 2.42715569519378
|
|
10 -1.81229233888059 -2.92426960423009 2.44757974970321
|
|
frms,max,avg= 2.4109461E+00 5.6036491E+00 1.250E-07 0.000E+00 1.407E-04 e/A
|
|
length scales= 10.260157145000 10.260157145000 10.260157145000 bohr
|
|
= 5.429441317686 5.429441317686 5.429441317686 angstroms
|
|
prteigrs : about to open file t55o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.46511 Average Vxc (hartree)= -0.47051
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.90201 -1.89748 -0.94301 -0.91649 -0.91649 -0.87942 -0.87942 -0.85567
|
|
-0.77852 -0.76773 -0.76773 -0.72609 -0.72608 -0.72335 -0.46610 -0.42475
|
|
0.19067 0.19920 0.19921 0.20992 0.20992 0.23783 0.27766 0.27766
|
|
0.27878 0.33968 0.33969 0.35423 0.39465 0.40228 0.40229 0.44502
|
|
0.44957 0.44959
|
|
kpt# 2, nband= 34, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.89547 -1.89306 -0.92317 -0.89843 -0.89512 -0.87178 -0.84265 -0.83474
|
|
-0.78256 -0.74238 -0.72065 -0.69678 -0.69387 -0.66124 -0.44366 -0.40787
|
|
0.18981 0.19958 0.21182 0.21723 0.24478 0.26197 0.26609 0.27900
|
|
0.30932 0.34450 0.35941 0.35972 0.38641 0.40718 0.41966 0.42124
|
|
0.45794 0.46511
|
|
kpt# 3, nband= 34, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-1.89547 -1.89306 -0.92318 -0.89844 -0.89510 -0.87180 -0.84266 -0.83472
|
|
-0.78258 -0.74238 -0.72065 -0.69676 -0.69387 -0.66125 -0.44366 -0.40787
|
|
0.18981 0.19957 0.21182 0.21724 0.24479 0.26198 0.26608 0.27900
|
|
0.30931 0.34449 0.35942 0.35972 0.38642 0.40717 0.41967 0.42123
|
|
0.45793 0.46511
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 3.6685E-01 at reduced coord. 0.4375 0.5625 0.4375
|
|
,Next maximum= 3.6685E-01 at reduced coord. 0.9375 0.9375 0.0625
|
|
, Minimum= 7.4467E-03 at reduced coord. 0.0625 0.2500 0.1875
|
|
,Next minimum= 7.4467E-03 at reduced coord. 0.5625 0.6875 0.7500
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 6.63427497337937E+01
|
|
Hartree energy = 2.37739167047548E+01
|
|
XC energy = -3.09852472834511E+01
|
|
Ewald energy = -1.67783490845544E+02
|
|
PspCore energy = 5.63640426658303E+00
|
|
Loc. psp. energy= -1.07858217192341E+02
|
|
Electric field = -5.12329092468245E-06
|
|
NL psp energy= 1.74561480955527E+01
|
|
>>>>>>>>> Etotal= -1.93417741643943E+02
|
|
|
|
Other information on the energy :
|
|
Total energy(eV)= -5.26316441320765E+03 ; Band energy (Ha)= -1.7060264766E+01
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.49370947E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.49380629E-02 sigma(3 1)= 1.46997382E-08
|
|
sigma(3 3)= 2.71876072E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.5575E+02 GPa]
|
|
- sigma(1 1)= 7.33674532E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.33703018E+02 sigma(3 1)= 4.32481155E-04
|
|
- sigma(3 3)= 7.99886886E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0260157145E+01 1.0260157145E+01 1.0260157145E+01 Bohr
|
|
amu 9.29063800E+01 6.94100000E+00 1.59994000E+01
|
|
berryopt1 -1
|
|
berryopt2 4
|
|
diemac 6.00000000E+00
|
|
ecut 3.00000000E+00 Hartree
|
|
efield1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
efield2 1.00000000E-04 0.00000000E+00 0.00000000E+00
|
|
etotal1 -1.9341773908E+02
|
|
etotal2 -1.9341774164E+02
|
|
fcart1 1.3877787808E-18 -1.2490009027E-17 -1.0897351165E-01
|
|
1.3877787808E-18 1.3877787808E-18 -1.0897351165E-01
|
|
1.3877787808E-18 1.3877787808E-18 -3.2953425154E-02
|
|
-5.5511151231E-18 1.3877787808E-18 -3.2953425154E-02
|
|
-3.4701508254E-02 5.6815445186E-02 4.7308978935E-02
|
|
-3.1852864732E-02 -5.8460110290E-02 4.7308978935E-02
|
|
6.6554372985E-02 1.6446651044E-03 4.7308978935E-02
|
|
6.6554372985E-02 -1.6446651044E-03 4.7308978935E-02
|
|
-3.1852864732E-02 5.8460110290E-02 4.7308978935E-02
|
|
-3.4701508254E-02 -5.6815445186E-02 4.7308978935E-02
|
|
fcart2 9.2317253213E-04 -2.2657329699E-04 -1.0897363439E-01
|
|
9.2317253213E-04 2.2657329699E-04 -1.0897363439E-01
|
|
1.2285603976E-04 1.4003614432E-05 -3.2953530021E-02
|
|
1.2285603976E-04 -1.4003614432E-05 -3.2953530021E-02
|
|
-3.5243477729E-02 5.6867994450E-02 4.7597851929E-02
|
|
-3.2071541161E-02 -5.8297443769E-02 4.7200667272E-02
|
|
6.6268990318E-02 1.4726431311E-03 4.7128645212E-02
|
|
6.6268990318E-02 -1.4726431311E-03 4.7128645212E-02
|
|
-3.2071541161E-02 5.8297443769E-02 4.7200667272E-02
|
|
-3.5243477729E-02 -5.6867994450E-02 4.7597851929E-02
|
|
getwfk1 0
|
|
getwfk2 1
|
|
iscf 5
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlen 1.91510682E+01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
P mkmem1 2
|
|
P mkmem2 3
|
|
natom 10
|
|
nband1 34
|
|
nband2 34
|
|
ndtset 2
|
|
ngfft 16 16 16
|
|
nkpt1 2
|
|
nkpt2 3
|
|
nstep 200
|
|
nsym1 6
|
|
nsym2 2
|
|
ntypat 3
|
|
occ1 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 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000
|
|
occ2 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 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000
|
|
rprim 5.3882578138E-01 0.0000000000E+00 8.4241722283E-01
|
|
-2.6941289069E-01 4.6663681489E-01 8.4241722283E-01
|
|
-2.6941289069E-01 -4.6663681489E-01 8.4241722283E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 161
|
|
spgroup2 7
|
|
strten1 2.4937581772E-02 2.4937581772E-02 2.7187609774E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 2.4937094697E-02 2.4938062888E-02 2.7187607214E-02
|
|
0.0000000000E+00 1.4699738159E-08 0.0000000000E+00
|
|
symafm1 1 1 1 1 1 1
|
|
symafm2 1 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
toldfe 1.00000000E-10 Hartree
|
|
typat 1 1 2 2 3 3 3 3 3 3
|
|
wtk1 0.25000 0.75000
|
|
wtk2 0.25000 0.25000 0.50000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 -8.5303878575E-03
|
|
0.0000000000E+00 0.0000000000E+00 6.8522519267E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.8847380231E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0745520338E+01
|
|
1.4079003709E+00 6.5979245129E-01 5.4571231628E+00
|
|
-1.2753472095E+00 8.8938126151E-01 5.4571231628E+00
|
|
-1.3255316138E-01 -1.5491737128E+00 5.4571231628E+00
|
|
1.3302083189E+00 -9.8440349033E-01 7.7440506009E+00
|
|
1.8741427077E-01 1.6441959416E+00 7.7440506009E+00
|
|
-1.5176225896E+00 -6.5979245129E-01 7.7440506009E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 -1.6120096858E-02
|
|
0.0000000000E+00 0.0000000000E+00 1.2948879535E+01
|
|
0.0000000000E+00 0.0000000000E+00 7.3410909616E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0306090593E+01
|
|
2.6605461233E+00 1.2468270375E+00 1.0312468251E+01
|
|
-2.4100569502E+00 1.6806870120E+00 1.0312468251E+01
|
|
-2.5048917306E-01 -2.9275140495E+00 1.0312468251E+01
|
|
2.5137294223E+00 -1.8602530010E+00 1.4634134795E+01
|
|
3.5416164515E-01 3.1070800385E+00 1.4634134795E+01
|
|
-2.8678910675E+00 -1.2468270375E+00 1.4634134795E+01
|
|
xred -6.2167749000E-04 -6.2167749000E-04 -6.2167749000E-04
|
|
4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
|
|
2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
|
|
7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
|
|
7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
|
|
1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
|
|
3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
|
|
8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
|
|
6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
|
|
2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
|
|
znucl 41.00000 3.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 40.0 0.67 0.011
|
|
- Total wall clock time (s,m,h): 40.0 0.67 0.011
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
- routine cpu % wall % number of calls
|
|
- (-1=no count)
|
|
- fourwf(pot) 2.394 6.0 2.380 5.9 11929
|
|
- projbd 0.954 2.4 0.943 2.4 18826
|
|
- nonlop(apply) 0.820 2.0 0.834 2.1 11929
|
|
- pspini 0.722 1.8 0.722 1.8 2
|
|
- vtowfk(ssdiag) 0.474 1.2 0.471 1.2 -1
|
|
- fourwf(den) 0.231 0.6 0.291 0.7 2278
|
|
- nonlop(forces) 0.224 0.6 0.148 0.4 2176
|
|
- 63 others 0.931 2.3 0.925 2.3
|
|
|
|
- subtotal 6.750 16.9 6.714 16.8
|
|
|
|
================================================================================
|
|
|
|
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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
using density-functional theory.
|
|
M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
Comment : Some pseudopotential generated using the FHI code were used.
|
|
|
|
[2] A brief introduction to the ABINIT software package.
|
|
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
Z. Kristallogr. 220, 558-562 (2005).
|
|
Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
should be cited, especially if you are using the GW part of ABINIT, as the authors
|
|
of this part are not in the list of authors of the first paper.
|
|
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
the licence allows the authors to put it on the Web).
|
|
|
|
[3] First-principles computation of material properties : the ABINIT software project.
|
|
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
Comment : the original paper describing the ABINIT project.
|
|
|
|
|
|
And optionally :
|
|
|
|
[4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
|
|
on computers with overlapping multiply-add instructions.
|
|
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
|
|
|
|
[5] Iterative minimization techniques for ab initio total-energy calculations:
|
|
molecular dynamics and conjugate gradients.
|
|
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 83 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 40.0 wall= 40.0
|