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abinit/tests/tutoparal/Refs/tparal_bandpw_04_MPI64.abo

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.Version 9.5.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Mon 28 Jun 2021.
- ( at 19h02 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/TestBot_MPI64/tutoparal_tparal_bandpw_04_MPI64/tparal_bandpw_04.abi
- output file -> tparal_bandpw_04_MPI64.abo
- root for input files -> tparal_bandpw_04_MPI64i
- root for output files -> tparal_bandpw_04_MPI64o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 107 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 640 mffmem = 1 mkmem = 1
mpw = 102 nfft = 55296 nkpt = 1
Pmy_natom= 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 55296
================================================================================
P This job should need less than 43.752 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.994 Mbytes ; DEN or POT disk file : 0.424 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
bandpp 2
densfor_pred 6
ecut 5.00000000E+00 Hartree
- fftalg 312
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 4.60200000E+01
P mkmem 1
natom 107
nband 640
ngfft 48 48 48
ngfftdg 48 48 48
nkpt 1
- npband 32
- npfft 2
nstep 10
nsym 48
ntypat 1
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occopt 3
paral_kgb 1
pawecutdg 5.00000000E+00 Hartree
pawmixdg 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
timopt -3
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-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 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 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 1 1 1 1
1 1 1 1 1 1 1
useylm 1
wfoptalg 114
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1.9879254564E+00 0.0000000000E+00 1.9879254564E+00
1.9879254564E+00 1.9879254564E+00 0.0000000000E+00
0.0000000000E+00 2.0263310236E+00 6.0881837848E+00
2.0263310236E+00 0.0000000000E+00 6.0881837848E+00
2.0209010573E+00 2.0209010573E+00 4.0442061240E+00
0.0000000000E+00 0.0000000000E+00 4.0488014894E+00
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7.6511259814E+00 0.0000000000E+00 0.0000000000E+00
7.6604104637E+00 3.8310782969E+00 1.1505000000E+01
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
1.1505000000E+01 3.8310782969E+00 7.6604104637E+00
7.6655608007E+00 0.0000000000E+00 7.6655608007E+00
7.6424419993E+00 3.8189495400E+00 1.9191050460E+01
1.1505000000E+01 0.0000000000E+00 1.9180789311E+01
1.1505000000E+01 3.8310782969E+00 1.5349589536E+01
7.6655608007E+00 0.0000000000E+00 1.5344439199E+01
7.6604104637E+00 1.1505000000E+01 3.8310782969E+00
1.1505000000E+01 7.6604104637E+00 3.8310782969E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
7.6655608007E+00 7.6655608007E+00 0.0000000000E+00
7.6660383882E+00 1.1505000000E+01 1.1505000000E+01
1.1505000000E+01 7.6660383882E+00 1.1505000000E+01
1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
7.6629944895E+00 7.6629944895E+00 7.6629944895E+00
7.6604104637E+00 1.1505000000E+01 1.9178921703E+01
1.1505000000E+01 7.6604104637E+00 1.9178921703E+01
1.1505000000E+01 1.1505000000E+01 1.5343961612E+01
7.6629944895E+00 7.6629944895E+00 1.5347005511E+01
7.6424419993E+00 1.9191050460E+01 3.8189495400E+00
1.1505000000E+01 1.5349589536E+01 3.8310782969E+00
1.1505000000E+01 1.9180789311E+01 0.0000000000E+00
7.6655608007E+00 1.5344439199E+01 0.0000000000E+00
7.6604104637E+00 1.9178921703E+01 1.1505000000E+01
1.1505000000E+01 1.5343961612E+01 1.1505000000E+01
1.1505000000E+01 1.9178921703E+01 7.6604104637E+00
7.6629944895E+00 1.5347005511E+01 7.6629944895E+00
7.6424419993E+00 1.9191050460E+01 1.9191050460E+01
1.1505000000E+01 1.5349589536E+01 1.9178921703E+01
1.1505000000E+01 1.9178921703E+01 1.5349589536E+01
7.6629944895E+00 1.5347005511E+01 1.5347005511E+01
1.5367558001E+01 3.8189495400E+00 3.8189495400E+00
1.9253365315E+01 0.0000000000E+00 3.7566346852E+00
1.9253365315E+01 3.7566346852E+00 0.0000000000E+00
1.5358874019E+01 0.0000000000E+00 0.0000000000E+00
1.5349589536E+01 3.8310782969E+00 1.1505000000E+01
1.9180789311E+01 0.0000000000E+00 1.1505000000E+01
1.9191050460E+01 3.8189495400E+00 7.6424419993E+00
1.5344439199E+01 0.0000000000E+00 7.6655608007E+00
1.5367558001E+01 3.8189495400E+00 1.9191050460E+01
1.9253365315E+01 0.0000000000E+00 1.9253365315E+01
1.9191050460E+01 3.8189495400E+00 1.5367558001E+01
1.5344439199E+01 0.0000000000E+00 1.5344439199E+01
1.5349589536E+01 1.1505000000E+01 3.8310782969E+00
1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
1.5344439199E+01 7.6655608007E+00 0.0000000000E+00
1.5343961612E+01 1.1505000000E+01 1.1505000000E+01
1.9178921703E+01 7.6604104637E+00 1.1505000000E+01
1.9178921703E+01 1.1505000000E+01 7.6604104637E+00
1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 107, nkpt: 1, mband: 640, nsppol: 1, nspinor: 1, nspden: 1, mpw: 102, }
cutoff_energies: {ecut: 5.0, pawecutdg: 5.0, }
electrons: {nelect: 1.17700000E+03, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 23.0100000 0.0000000 0.0000000 G(1)= 0.0434594 0.0000000 0.0000000
R(2)= 0.0000000 23.0100000 0.0000000 G(2)= 0.0000000 0.0434594 0.0000000
R(3)= 0.0000000 0.0000000 23.0100000 G(3)= 0.0000000 0.0000000 0.0434594
Unit cell volume ucvol= 1.2182877E+04 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.07240
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.07240
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Au.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1373 , AA= 0.12544E-03 BB= 0.99099E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.26412037
mmax= 1373
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1209 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.31530554E+06 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 102.000 102.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3658.4074071411 -3.658E+03 7.082E-03 3.589E+01
ETOT 2 -3654.6357612896 3.772E+00 5.739E-05 7.080E-01
ETOT 3 -3654.8885890816 -2.528E-01 4.112E-05 5.918E-02
ETOT 4 -3654.9081829665 -1.959E-02 3.885E-05 1.478E-03
ETOT 5 -3654.9083410155 -1.580E-04 6.181E-05 1.440E-04
ETOT 6 -3654.9085342531 -1.932E-04 3.827E-05 1.101E-05
ETOT 7 -3654.9085396449 -5.392E-06 5.673E-05 6.621E-07
ETOT 8 -3654.9085401790 -5.341E-07 2.292E-05 2.602E-07
ETOT 9 -3654.9085401576 2.137E-08 2.687E-05 4.233E-09
ETOT 10 -3654.9085401627 -5.117E-09 2.274E-05 1.673E-09
At SCF step 10, etot is converged :
for the second time, diff in etot= 5.117E-09 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90747418E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90747418E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90747418E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 23.0100000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 23.0100000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 23.0100000, ]
lattice_lengths: [ 23.01000, 23.01000, 23.01000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2182877E+04
convergence: {deltae: -5.117E-09, res2: 1.673E-09, residm: 2.274E-05, diffor: null, }
etotal : -3.65490854E+03
entropy : 0.00000000E+00
fermie : 2.81449729E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.90747418E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.90747418E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.90747418E-03, ]
pressure_GPa: -1.1496E+02
xred :
- [ 0.0000E+00, 1.6326E-01, 1.6326E-01, Au]
- [ 1.6326E-01, 0.0000E+00, 1.6326E-01, Au]
- [ 1.6326E-01, 1.6326E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 1.6642E-01, 5.0000E-01, Au]
- [ 1.6642E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 1.6597E-01, 1.6597E-01, 3.3214E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 3.3251E-01, Au]
- [ 0.0000E+00, 1.6326E-01, 8.3674E-01, Au]
- [ 1.6326E-01, 0.0000E+00, 8.3674E-01, Au]
- [ 1.6597E-01, 1.6597E-01, 6.6786E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 6.6749E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 1.6642E-01, Au]
- [ 1.6597E-01, 3.3214E-01, 1.6597E-01, Au]
- [ 1.6642E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 3.3251E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 3.3292E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 5.0000E-01, 3.3292E-01, Au]
- [ 0.0000E+00, 3.3314E-01, 3.3314E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 8.3358E-01, Au]
- [ 1.6597E-01, 3.3214E-01, 8.3403E-01, Au]
- [ 1.6650E-01, 5.0000E-01, 6.6708E-01, Au]
- [ 0.0000E+00, 3.3314E-01, 6.6686E-01, Au]
- [ 0.0000E+00, 8.3674E-01, 1.6326E-01, Au]
- [ 1.6597E-01, 6.6786E-01, 1.6597E-01, Au]
- [ 1.6326E-01, 8.3674E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 6.6749E-01, 0.0000E+00, Au]
- [ 0.0000E+00, 8.3358E-01, 5.0000E-01, Au]
- [ 1.6650E-01, 6.6708E-01, 5.0000E-01, Au]
- [ 1.6597E-01, 8.3403E-01, 3.3214E-01, Au]
- [ 0.0000E+00, 6.6686E-01, 3.3314E-01, Au]
- [ 0.0000E+00, 8.3674E-01, 8.3674E-01, Au]
- [ 1.6597E-01, 6.6786E-01, 8.3403E-01, Au]
- [ 1.6597E-01, 8.3403E-01, 6.6786E-01, Au]
- [ 0.0000E+00, 6.6686E-01, 6.6686E-01, Au]
- [ 3.3214E-01, 1.6597E-01, 1.6597E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 1.6642E-01, Au]
- [ 5.0000E-01, 1.6642E-01, 0.0000E+00, Au]
- [ 3.3251E-01, 0.0000E+00, 0.0000E+00, Au]
- [ 3.3292E-01, 1.6650E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 5.0000E-01, 1.6650E-01, 3.3292E-01, Au]
- [ 3.3314E-01, 0.0000E+00, 3.3314E-01, Au]
- [ 3.3214E-01, 1.6597E-01, 8.3403E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 8.3358E-01, Au]
- [ 5.0000E-01, 1.6650E-01, 6.6708E-01, Au]
- [ 3.3314E-01, 0.0000E+00, 6.6686E-01, Au]
- [ 3.3292E-01, 5.0000E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 3.3292E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 3.3314E-01, 3.3314E-01, 0.0000E+00, Au]
- [ 3.3316E-01, 5.0000E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 3.3316E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 3.3316E-01, Au]
- [ 3.3303E-01, 3.3303E-01, 3.3303E-01, Au]
- [ 3.3292E-01, 5.0000E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 3.3292E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 6.6684E-01, Au]
- [ 3.3303E-01, 3.3303E-01, 6.6697E-01, Au]
- [ 3.3214E-01, 8.3403E-01, 1.6597E-01, Au]
- [ 5.0000E-01, 6.6708E-01, 1.6650E-01, Au]
- [ 5.0000E-01, 8.3358E-01, 0.0000E+00, Au]
- [ 3.3314E-01, 6.6686E-01, 0.0000E+00, Au]
- [ 3.3292E-01, 8.3350E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 6.6684E-01, 5.0000E-01, Au]
- [ 5.0000E-01, 8.3350E-01, 3.3292E-01, Au]
- [ 3.3303E-01, 6.6697E-01, 3.3303E-01, Au]
- [ 3.3214E-01, 8.3403E-01, 8.3403E-01, Au]
- [ 5.0000E-01, 6.6708E-01, 8.3350E-01, Au]
- [ 5.0000E-01, 8.3350E-01, 6.6708E-01, Au]
- [ 3.3303E-01, 6.6697E-01, 6.6697E-01, Au]
- [ 6.6786E-01, 1.6597E-01, 1.6597E-01, Au]
- [ 8.3674E-01, 0.0000E+00, 1.6326E-01, Au]
- [ 8.3674E-01, 1.6326E-01, 0.0000E+00, Au]
- [ 6.6749E-01, 0.0000E+00, 0.0000E+00, Au]
- [ 6.6708E-01, 1.6650E-01, 5.0000E-01, Au]
- [ 8.3358E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 8.3403E-01, 1.6597E-01, 3.3214E-01, Au]
- [ 6.6686E-01, 0.0000E+00, 3.3314E-01, Au]
- [ 6.6786E-01, 1.6597E-01, 8.3403E-01, Au]
- [ 8.3674E-01, 0.0000E+00, 8.3674E-01, Au]
- [ 8.3403E-01, 1.6597E-01, 6.6786E-01, Au]
- [ 6.6686E-01, 0.0000E+00, 6.6686E-01, Au]
- [ 6.6708E-01, 5.0000E-01, 1.6650E-01, Au]
- [ 8.3403E-01, 3.3214E-01, 1.6597E-01, Au]
- [ 8.3358E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 6.6686E-01, 3.3314E-01, 0.0000E+00, Au]
- [ 6.6684E-01, 5.0000E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 3.3292E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 5.0000E-01, 3.3292E-01, Au]
- [ 6.6697E-01, 3.3303E-01, 3.3303E-01, Au]
- [ 6.6708E-01, 5.0000E-01, 8.3350E-01, Au]
- [ 8.3403E-01, 3.3214E-01, 8.3403E-01, Au]
- [ 8.3350E-01, 5.0000E-01, 6.6708E-01, Au]
- [ 6.6697E-01, 3.3303E-01, 6.6697E-01, Au]
- [ 6.6786E-01, 8.3403E-01, 1.6597E-01, Au]
- [ 8.3403E-01, 6.6786E-01, 1.6597E-01, Au]
- [ 8.3674E-01, 8.3674E-01, 0.0000E+00, Au]
- [ 6.6686E-01, 6.6686E-01, 0.0000E+00, Au]
- [ 6.6708E-01, 8.3350E-01, 5.0000E-01, Au]
- [ 8.3350E-01, 6.6708E-01, 5.0000E-01, Au]
- [ 8.3403E-01, 8.3403E-01, 3.3214E-01, Au]
- [ 6.6697E-01, 6.6697E-01, 3.3303E-01, Au]
- [ 6.6786E-01, 8.3403E-01, 8.3403E-01, Au]
- [ 8.3403E-01, 6.6786E-01, 8.3403E-01, Au]
- [ 8.3403E-01, 8.3403E-01, 6.6786E-01, Au]
- [ 6.6697E-01, 6.6697E-01, 6.6697E-01, Au]
cartesian_forces: # hartree/bohr
- [ 9.01813022E-20, -6.88620301E-03, -6.88620301E-03, ]
- [ -6.88620301E-03, 5.01570164E-20, -6.88620301E-03, ]
- [ -6.88620301E-03, -6.88620301E-03, -1.41858228E-20, ]
- [ 9.01813022E-20, 4.93819327E-04, -1.41858228E-20, ]
- [ 4.93819327E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ -2.47949372E-04, -2.47949372E-04, -8.74323976E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, 3.72762070E-04, ]
- [ 9.01813022E-20, -6.88620301E-03, 6.88620301E-03, ]
- [ -6.88620301E-03, 5.01570164E-20, 6.88620301E-03, ]
- [ -2.47949372E-04, -2.47949372E-04, 8.74323976E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, -3.72762070E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, 4.93819327E-04, ]
- [ -2.47949372E-04, -8.74323976E-04, -2.47949372E-04, ]
- [ 4.93819327E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ 9.01813022E-20, 3.72762070E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, 5.01570164E-20, -1.41858228E-20, ]
- [ 2.07682183E-04, 1.50779389E-04, -1.41858228E-20, ]
- [ 2.07682183E-04, 5.01570164E-20, 1.50779389E-04, ]
- [ 9.01813022E-20, 3.61530845E-04, 3.61530845E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, -4.93819327E-04, ]
- [ -2.47949372E-04, -8.74323976E-04, 2.47949372E-04, ]
- [ 2.07682183E-04, 5.01570164E-20, -1.50779389E-04, ]
- [ 9.01813022E-20, 3.61530845E-04, -3.61530845E-04, ]
- [ 9.01813022E-20, 6.88620301E-03, -6.88620301E-03, ]
- [ -2.47949372E-04, 8.74323976E-04, -2.47949372E-04, ]
- [ -6.88620301E-03, 6.88620301E-03, -1.41858228E-20, ]
- [ 9.01813022E-20, -3.72762070E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, -4.93819327E-04, -1.41858228E-20, ]
- [ 2.07682183E-04, -1.50779389E-04, -1.41858228E-20, ]
- [ -2.47949372E-04, 2.47949372E-04, -8.74323976E-04, ]
- [ 9.01813022E-20, -3.61530845E-04, 3.61530845E-04, ]
- [ 9.01813022E-20, 6.88620301E-03, 6.88620301E-03, ]
- [ -2.47949372E-04, 8.74323976E-04, 2.47949372E-04, ]
- [ -2.47949372E-04, 2.47949372E-04, 8.74323976E-04, ]
- [ 9.01813022E-20, -3.61530845E-04, -3.61530845E-04, ]
- [ -8.74323976E-04, -2.47949372E-04, -2.47949372E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, 4.93819327E-04, ]
- [ 9.01813022E-20, 4.93819327E-04, -1.41858228E-20, ]
- [ 3.72762070E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ 1.50779389E-04, 2.07682183E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, 5.01570164E-20, -1.41858228E-20, ]
- [ 9.01813022E-20, 2.07682183E-04, 1.50779389E-04, ]
- [ 3.61530845E-04, 5.01570164E-20, 3.61530845E-04, ]
- [ -8.74323976E-04, -2.47949372E-04, 2.47949372E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, -4.93819327E-04, ]
- [ 9.01813022E-20, 2.07682183E-04, -1.50779389E-04, ]
- [ 3.61530845E-04, 5.01570164E-20, -3.61530845E-04, ]
- [ 1.50779389E-04, 5.01570164E-20, 2.07682183E-04, ]
- [ 9.01813022E-20, 1.50779389E-04, 2.07682183E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, -1.41858228E-20, ]
- [ 3.61530845E-04, 3.61530845E-04, -1.41858228E-20, ]
- [ 1.50901696E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ 9.01813022E-20, 1.50901696E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, 5.01570164E-20, 1.50901696E-04, ]
- [ 2.94381866E-04, 2.94381866E-04, 2.94381866E-04, ]
- [ 1.50779389E-04, 5.01570164E-20, -2.07682183E-04, ]
- [ 9.01813022E-20, 1.50779389E-04, -2.07682183E-04, ]
- [ 9.01813022E-20, 5.01570164E-20, -1.50901696E-04, ]
- [ 2.94381866E-04, 2.94381866E-04, -2.94381866E-04, ]
- [ -8.74323976E-04, 2.47949372E-04, -2.47949372E-04, ]
- [ 9.01813022E-20, -1.50779389E-04, 2.07682183E-04, ]
- [ 9.01813022E-20, -4.93819327E-04, -1.41858228E-20, ]
- [ 3.61530845E-04, -3.61530845E-04, -1.41858228E-20, ]
- [ 1.50779389E-04, -2.07682183E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, -1.50901696E-04, -1.41858228E-20, ]
- [ 9.01813022E-20, -2.07682183E-04, 1.50779389E-04, ]
- [ 2.94381866E-04, -2.94381866E-04, 2.94381866E-04, ]
- [ -8.74323976E-04, 2.47949372E-04, 2.47949372E-04, ]
- [ 9.01813022E-20, -1.50779389E-04, -2.07682183E-04, ]
- [ 9.01813022E-20, -2.07682183E-04, -1.50779389E-04, ]
- [ 2.94381866E-04, -2.94381866E-04, -2.94381866E-04, ]
- [ 8.74323976E-04, -2.47949372E-04, -2.47949372E-04, ]
- [ 6.88620301E-03, 5.01570164E-20, -6.88620301E-03, ]
- [ 6.88620301E-03, -6.88620301E-03, -1.41858228E-20, ]
- [ -3.72762070E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ -1.50779389E-04, 2.07682183E-04, -1.41858228E-20, ]
- [ -4.93819327E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ 2.47949372E-04, -2.47949372E-04, -8.74323976E-04, ]
- [ -3.61530845E-04, 5.01570164E-20, 3.61530845E-04, ]
- [ 8.74323976E-04, -2.47949372E-04, 2.47949372E-04, ]
- [ 6.88620301E-03, 5.01570164E-20, 6.88620301E-03, ]
- [ 2.47949372E-04, -2.47949372E-04, 8.74323976E-04, ]
- [ -3.61530845E-04, 5.01570164E-20, -3.61530845E-04, ]
- [ -1.50779389E-04, 5.01570164E-20, 2.07682183E-04, ]
- [ 2.47949372E-04, -8.74323976E-04, -2.47949372E-04, ]
- [ -4.93819327E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ -3.61530845E-04, 3.61530845E-04, -1.41858228E-20, ]
- [ -1.50901696E-04, 5.01570164E-20, -1.41858228E-20, ]
- [ -2.07682183E-04, 1.50779389E-04, -1.41858228E-20, ]
- [ -2.07682183E-04, 5.01570164E-20, 1.50779389E-04, ]
- [ -2.94381866E-04, 2.94381866E-04, 2.94381866E-04, ]
- [ -1.50779389E-04, 5.01570164E-20, -2.07682183E-04, ]
- [ 2.47949372E-04, -8.74323976E-04, 2.47949372E-04, ]
- [ -2.07682183E-04, 5.01570164E-20, -1.50779389E-04, ]
- [ -2.94381866E-04, 2.94381866E-04, -2.94381866E-04, ]
- [ 8.74323976E-04, 2.47949372E-04, -2.47949372E-04, ]
- [ 2.47949372E-04, 8.74323976E-04, -2.47949372E-04, ]
- [ 6.88620301E-03, 6.88620301E-03, -1.41858228E-20, ]
- [ -3.61530845E-04, -3.61530845E-04, -1.41858228E-20, ]
- [ -1.50779389E-04, -2.07682183E-04, -1.41858228E-20, ]
- [ -2.07682183E-04, -1.50779389E-04, -1.41858228E-20, ]
- [ 2.47949372E-04, 2.47949372E-04, -8.74323976E-04, ]
- [ -2.94381866E-04, -2.94381866E-04, 2.94381866E-04, ]
- [ 8.74323976E-04, 2.47949372E-04, 2.47949372E-04, ]
- [ 2.47949372E-04, 8.74323976E-04, 2.47949372E-04, ]
- [ 2.47949372E-04, 2.47949372E-04, 8.74323976E-04, ]
- [ -2.94381866E-04, -2.94381866E-04, -2.94381866E-04, ]
force_length_stats: {min: 1.04161563E-19, max: 9.73856168E-03, mean: 1.54124240E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.53078336
2 2.50000 9.53078336
3 2.50000 9.53078336
4 2.50000 9.64908335
5 2.50000 9.64908335
6 2.50000 9.58718396
7 2.50000 9.61810043
8 2.50000 9.53078336
9 2.50000 9.53078336
10 2.50000 9.58718396
11 2.50000 9.61810043
12 2.50000 9.64908335
13 2.50000 9.58718396
14 2.50000 9.64908335
15 2.50000 9.61810043
16 2.50000 9.65014466
17 2.50000 9.63544391
18 2.50000 9.63544391
19 2.50000 9.64769827
20 2.50000 9.64908335
21 2.50000 9.58718396
22 2.50000 9.63544391
23 2.50000 9.64769827
24 2.50000 9.53078336
25 2.50000 9.58718396
26 2.50000 9.53078336
27 2.50000 9.61810043
28 2.50000 9.64908335
29 2.50000 9.63544391
30 2.50000 9.58718396
31 2.50000 9.64769827
32 2.50000 9.53078336
33 2.50000 9.58718396
34 2.50000 9.58718396
35 2.50000 9.64769827
36 2.50000 9.58718396
37 2.50000 9.64908335
38 2.50000 9.64908335
39 2.50000 9.61810043
40 2.50000 9.63544391
41 2.50000 9.65014466
42 2.50000 9.63544391
43 2.50000 9.64769827
44 2.50000 9.58718396
45 2.50000 9.64908335
46 2.50000 9.63544391
47 2.50000 9.64769827
48 2.50000 9.63544391
49 2.50000 9.63544391
50 2.50000 9.65014466
51 2.50000 9.64769827
52 2.50000 9.64575759
53 2.50000 9.64575759
54 2.50000 9.64575759
55 2.50000 9.62737128
56 2.50000 9.63544391
57 2.50000 9.63544391
58 2.50000 9.64575759
59 2.50000 9.62737128
60 2.50000 9.58718396
61 2.50000 9.63544391
62 2.50000 9.64908335
63 2.50000 9.64769827
64 2.50000 9.63544391
65 2.50000 9.64575759
66 2.50000 9.63544391
67 2.50000 9.62737128
68 2.50000 9.58718396
69 2.50000 9.63544391
70 2.50000 9.63544391
71 2.50000 9.62737128
72 2.50000 9.58718396
73 2.50000 9.53078336
74 2.50000 9.53078336
75 2.50000 9.61810043
76 2.50000 9.63544391
77 2.50000 9.64908335
78 2.50000 9.58718396
79 2.50000 9.64769827
80 2.50000 9.58718396
81 2.50000 9.53078336
82 2.50000 9.58718396
83 2.50000 9.64769827
84 2.50000 9.63544391
85 2.50000 9.58718396
86 2.50000 9.64908335
87 2.50000 9.64769827
88 2.50000 9.64575759
89 2.50000 9.63544391
90 2.50000 9.63544391
91 2.50000 9.62737128
92 2.50000 9.63544391
93 2.50000 9.58718396
94 2.50000 9.63544391
95 2.50000 9.62737128
96 2.50000 9.58718396
97 2.50000 9.58718396
98 2.50000 9.53078336
99 2.50000 9.64769827
100 2.50000 9.63544391
101 2.50000 9.63544391
102 2.50000 9.58718396
103 2.50000 9.62737128
104 2.50000 9.58718396
105 2.50000 9.58718396
106 2.50000 9.58718396
107 2.50000 9.62737128
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 457.055599523768137
Compensation charge over fft grid = 456.962920607556612
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47561 -1.96044 0.00005 0.00005 0.00000 -0.00061 -0.00061 0.00000 0.00000 -0.00012 -0.00005 0.00000 ...
-1.96044 9.35332 -0.00020 -0.00020 0.00000 0.00220 0.00220 0.00000 0.00000 -0.00004 0.00001 0.00000 ...
0.00005 -0.00020 0.05199 -0.00002 0.00000 -0.66173 0.00029 0.00000 0.00000 0.00005 -0.00004 0.00000 ...
0.00005 -0.00020 -0.00002 0.05199 0.00000 0.00029 -0.66173 0.00000 0.00000 0.00005 0.00008 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05202 0.00000 0.00000 -0.66204 0.00005 0.00000 0.00000 0.00005 ...
-0.00061 0.00220 -0.66173 0.00029 0.00000 10.65912 -0.00344 0.00000 0.00000 -0.00019 0.00024 0.00000 ...
-0.00061 0.00220 0.00029 -0.66173 0.00000 -0.00344 10.65912 0.00000 0.00000 -0.00019 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.66204 0.00000 0.00000 10.66292 -0.00028 0.00000 0.00000 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00028 -0.33591 0.00000 0.00000 0.00030 ...
-0.00012 -0.00004 0.00005 0.00005 0.00000 -0.00019 -0.00019 0.00000 0.00000 -0.33496 0.00031 0.00000 ...
-0.00005 0.00001 -0.00004 0.00008 0.00000 0.00024 -0.00040 0.00000 0.00000 0.00031 -0.33476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00028 0.00030 0.00000 0.00000 -0.33591 ...
... only 12 components have been written...
Atom #107
0.47587 -1.96145 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 ...
-1.96145 9.35702 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 ...
0.00000 -0.00000 0.05201 -0.00000 -0.00000 -0.66206 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.05201 -0.00000 0.00001 -0.66206 0.00001 0.00000 0.00001 0.00000 0.00001 ...
0.00000 -0.00000 -0.00000 -0.00000 0.05201 0.00001 0.00001 -0.66206 0.00001 0.00000 -0.00000 0.00001 ...
-0.00001 0.00001 -0.66206 0.00001 0.00001 10.66354 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 -0.00001 ...
-0.00001 0.00001 0.00001 -0.66206 0.00001 -0.00006 10.66354 -0.00006 -0.00001 -0.00004 -0.00003 -0.00004 ...
-0.00001 0.00001 0.00001 0.00001 -0.66206 -0.00006 -0.00006 10.66354 -0.00004 -0.00001 0.00002 -0.00004 ...
-0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 -0.33641 0.00000 -0.00002 0.00000 ...
-0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.33641 0.00001 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.33559 0.00001 ...
-0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.33641 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.19869 0.00462 -0.00607 -0.00607 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.03114 0.01066 0.00000 ...
0.00462 0.00025 0.00113 0.00113 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00042 -0.00018 0.00000 ...
-0.00607 0.00113 1.07109 -0.11099 0.00000 0.00780 -0.00064 0.00000 0.00000 -0.01526 -0.00532 0.00000 ...
-0.00607 0.00113 -0.11099 1.07109 0.00000 -0.00064 0.00780 0.00000 0.00000 -0.01526 -0.00440 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.22083 0.00000 0.00000 0.00815 -0.00466 0.00000 0.00000 -0.00466 ...
-0.00001 0.00001 0.00780 -0.00064 0.00000 0.00011 -0.00001 0.00000 0.00000 -0.00044 0.00019 0.00000 ...
-0.00001 0.00001 -0.00064 0.00780 0.00000 -0.00001 0.00011 0.00000 0.00000 -0.00044 -0.00040 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00815 0.00000 0.00000 0.00012 -0.00043 0.00000 0.00000 -0.00043 ...
0.00000 0.00000 0.00000 0.00000 -0.00466 0.00000 0.00000 -0.00043 2.02870 0.00000 0.00000 -0.00809 ...
0.03114 -0.00042 -0.01526 -0.01526 0.00000 -0.00044 -0.00044 0.00000 0.00000 2.06911 0.00775 0.00000 ...
0.01066 -0.00018 -0.00532 -0.00440 0.00000 0.00019 -0.00040 0.00000 0.00000 0.00775 2.08543 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00466 0.00000 0.00000 -0.00043 -0.00809 0.00000 0.00000 2.02870 ...
... only 12 components have been written...
Atom #107
1.17063 0.00555 -0.00236 -0.00236 -0.00236 -0.00001 -0.00001 -0.00001 0.00089 0.00089 0.00000 0.00089 ...
0.00555 0.00025 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 ...
-0.00236 0.00007 1.16875 -0.00136 -0.00136 0.00848 0.00001 0.00001 0.00052 0.00052 -0.00032 0.00061 ...
-0.00236 0.00007 -0.00136 1.16875 -0.00136 0.00001 0.00848 0.00001 0.00061 0.00052 0.00065 0.00052 ...
-0.00236 0.00007 -0.00136 -0.00136 1.16875 0.00001 0.00001 0.00848 0.00052 0.00061 -0.00032 0.00052 ...
-0.00001 0.00000 0.00848 0.00001 0.00001 0.00013 -0.00000 -0.00000 -0.00003 -0.00003 0.00000 -0.00000 ...
-0.00001 0.00000 0.00001 0.00848 0.00001 -0.00000 0.00013 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 ...
-0.00001 0.00000 0.00001 0.00001 0.00848 -0.00000 -0.00000 0.00013 -0.00003 -0.00000 0.00000 -0.00003 ...
0.00089 -0.00001 0.00052 0.00061 0.00052 -0.00003 -0.00000 -0.00003 2.04288 -0.00082 -0.00086 -0.00082 ...
0.00089 -0.00001 0.00052 0.00052 0.00061 -0.00003 -0.00003 -0.00000 -0.00082 2.04288 0.00043 -0.00082 ...
0.00000 0.00000 -0.00032 0.00065 -0.00032 0.00000 -0.00000 0.00000 -0.00086 0.00043 2.09138 0.00043 ...
0.00089 -0.00001 0.00061 0.00052 0.00052 -0.00000 -0.00003 -0.00003 -0.00082 -0.00082 0.00043 2.04288 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.535E-09; max= 22.741E-06
reduced coordinates (array xred) for 107 atoms
0.000000000000 0.163260959810 0.163260959810
0.163260959810 0.000000000000 0.163260959810
0.163260959810 0.163260959810 0.000000000000
0.000000000000 0.166415066890 0.500000000000
0.166415066890 0.000000000000 0.500000000000
0.165969123860 0.165969123860 0.332135680110
0.000000000000 0.000000000000 0.332513080460
0.000000000000 0.163260959810 0.836739040190
0.163260959810 0.000000000000 0.836739040190
0.165969123860 0.165969123860 0.667864319890
0.000000000000 0.000000000000 0.667486919540
0.000000000000 0.500000000000 0.166415066890
0.165969123860 0.332135680110 0.165969123860
0.166415066890 0.500000000000 0.000000000000
0.000000000000 0.332513080460 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.166496231940 0.332916578170 0.500000000000
0.166496231940 0.500000000000 0.332916578170
0.000000000000 0.333140408550 0.333140408550
0.000000000000 0.500000000000 0.833584933110
0.165969123860 0.332135680110 0.834030876140
0.166496231940 0.500000000000 0.667083421830
0.000000000000 0.333140408550 0.666859591450
0.000000000000 0.836739040190 0.163260959810
0.165969123860 0.667864319890 0.165969123860
0.163260959810 0.836739040190 0.000000000000
0.000000000000 0.667486919540 0.000000000000
0.000000000000 0.833584933110 0.500000000000
0.166496231940 0.667083421830 0.500000000000
0.165969123860 0.834030876140 0.332135680110
0.000000000000 0.666859591450 0.333140408550
0.000000000000 0.836739040190 0.836739040190
0.165969123860 0.667864319890 0.834030876140
0.165969123860 0.834030876140 0.667864319890
0.000000000000 0.666859591450 0.666859591450
0.332135680110 0.165969123860 0.165969123860
0.500000000000 0.000000000000 0.166415066890
0.500000000000 0.166415066890 0.000000000000
0.332513080460 0.000000000000 0.000000000000
0.332916578170 0.166496231940 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.166496231940 0.332916578170
0.333140408550 0.000000000000 0.333140408550
0.332135680110 0.165969123860 0.834030876140
0.500000000000 0.000000000000 0.833584933110
0.500000000000 0.166496231940 0.667083421830
0.333140408550 0.000000000000 0.666859591450
0.332916578170 0.500000000000 0.166496231940
0.500000000000 0.332916578170 0.166496231940
0.500000000000 0.500000000000 0.000000000000
0.333140408550 0.333140408550 0.000000000000
0.333161164200 0.500000000000 0.500000000000
0.500000000000 0.333161164200 0.500000000000
0.500000000000 0.500000000000 0.333161164200
0.333028878290 0.333028878290 0.333028878290
0.332916578170 0.500000000000 0.833503768060
0.500000000000 0.332916578170 0.833503768060
0.500000000000 0.500000000000 0.666838835800
0.333028878290 0.333028878290 0.666971121710
0.332135680110 0.834030876140 0.165969123860
0.500000000000 0.667083421830 0.166496231940
0.500000000000 0.833584933110 0.000000000000
0.333140408550 0.666859591450 0.000000000000
0.332916578170 0.833503768060 0.500000000000
0.500000000000 0.666838835800 0.500000000000
0.500000000000 0.833503768060 0.332916578170
0.333028878290 0.666971121710 0.333028878290
0.332135680110 0.834030876140 0.834030876140
0.500000000000 0.667083421830 0.833503768060
0.500000000000 0.833503768060 0.667083421830
0.333028878290 0.666971121710 0.666971121710
0.667864319890 0.165969123860 0.165969123860
0.836739040190 0.000000000000 0.163260959810
0.836739040190 0.163260959810 0.000000000000
0.667486919540 0.000000000000 0.000000000000
0.667083421830 0.166496231940 0.500000000000
0.833584933110 0.000000000000 0.500000000000
0.834030876140 0.165969123860 0.332135680110
0.666859591450 0.000000000000 0.333140408550
0.667864319890 0.165969123860 0.834030876140
0.836739040190 0.000000000000 0.836739040190
0.834030876140 0.165969123860 0.667864319890
0.666859591450 0.000000000000 0.666859591450
0.667083421830 0.500000000000 0.166496231940
0.834030876140 0.332135680110 0.165969123860
0.833584933110 0.500000000000 0.000000000000
0.666859591450 0.333140408550 0.000000000000
0.666838835800 0.500000000000 0.500000000000
0.833503768060 0.332916578170 0.500000000000
0.833503768060 0.500000000000 0.332916578170
0.666971121710 0.333028878290 0.333028878290
0.667083421830 0.500000000000 0.833503768060
0.834030876140 0.332135680110 0.834030876140
0.833503768060 0.500000000000 0.667083421830
0.666971121710 0.333028878290 0.666971121710
0.667864319890 0.834030876140 0.165969123860
0.834030876140 0.667864319890 0.165969123860
0.836739040190 0.836739040190 0.000000000000
0.666859591450 0.666859591450 0.000000000000
0.667083421830 0.833503768060 0.500000000000
0.833503768060 0.667083421830 0.500000000000
0.834030876140 0.834030876140 0.332135680110
0.666971121710 0.666971121710 0.333028878290
0.667864319890 0.834030876140 0.834030876140
0.834030876140 0.667864319890 0.834030876140
0.834030876140 0.834030876140 0.667864319890
0.666971121710 0.666971121710 0.666971121710
rms dE/dt= 4.3931E-02; max dE/dt= 1.5845E-01; dE/dt below (all hartree)
1 0.000000000000 0.158451531155 0.158451531155
2 0.158451531155 0.000000000000 0.158451531155
3 0.158451531155 0.158451531155 0.000000000000
4 0.000000000000 -0.011362782725 0.000000000000
5 -0.011362782725 0.000000000000 0.000000000000
6 0.005705315040 0.005705315040 0.020118194682
7 0.000000000000 0.000000000000 -0.008577255236
8 0.000000000000 0.158451531155 -0.158451531155
9 0.158451531155 0.000000000000 -0.158451531155
10 0.005705315040 0.005705315040 -0.020118194682
11 0.000000000000 0.000000000000 0.008577255236
12 0.000000000000 0.000000000000 -0.011362782725
13 0.005705315040 0.020118194682 0.005705315040
14 -0.011362782725 0.000000000000 0.000000000000
15 0.000000000000 -0.008577255236 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 -0.004778767040 -0.003469433735 0.000000000000
18 -0.004778767040 0.000000000000 -0.003469433735
19 0.000000000000 -0.008318824749 -0.008318824749
20 0.000000000000 0.000000000000 0.011362782725
21 0.005705315040 0.020118194682 -0.005705315040
22 -0.004778767040 0.000000000000 0.003469433735
23 0.000000000000 -0.008318824749 0.008318824749
24 0.000000000000 -0.158451531155 0.158451531155
25 0.005705315040 -0.020118194682 0.005705315040
26 0.158451531155 -0.158451531155 0.000000000000
27 0.000000000000 0.008577255236 0.000000000000
28 0.000000000000 0.011362782725 0.000000000000
29 -0.004778767040 0.003469433735 0.000000000000
30 0.005705315040 -0.005705315040 0.020118194682
31 0.000000000000 0.008318824749 -0.008318824749
32 0.000000000000 -0.158451531155 -0.158451531155
33 0.005705315040 -0.020118194682 -0.005705315040
34 0.005705315040 -0.005705315040 -0.020118194682
35 0.000000000000 0.008318824749 0.008318824749
36 0.020118194682 0.005705315040 0.005705315040
37 0.000000000000 0.000000000000 -0.011362782725
38 0.000000000000 -0.011362782725 0.000000000000
39 -0.008577255236 0.000000000000 0.000000000000
40 -0.003469433735 -0.004778767040 0.000000000000
41 0.000000000000 0.000000000000 0.000000000000
42 0.000000000000 -0.004778767040 -0.003469433735
43 -0.008318824749 0.000000000000 -0.008318824749
44 0.020118194682 0.005705315040 -0.005705315040
45 0.000000000000 0.000000000000 0.011362782725
46 0.000000000000 -0.004778767040 0.003469433735
47 -0.008318824749 0.000000000000 0.008318824749
48 -0.003469433735 0.000000000000 -0.004778767040
49 0.000000000000 -0.003469433735 -0.004778767040
50 0.000000000000 0.000000000000 0.000000000000
51 -0.008318824749 -0.008318824749 0.000000000000
52 -0.003472248027 0.000000000000 0.000000000000
53 0.000000000000 -0.003472248027 0.000000000000
54 0.000000000000 0.000000000000 -0.003472248027
55 -0.006773726745 -0.006773726745 -0.006773726745
56 -0.003469433735 0.000000000000 0.004778767040
57 0.000000000000 -0.003469433735 0.004778767040
58 0.000000000000 0.000000000000 0.003472248027
59 -0.006773726745 -0.006773726745 0.006773726745
60 0.020118194682 -0.005705315040 0.005705315040
61 0.000000000000 0.003469433735 -0.004778767040
62 0.000000000000 0.011362782725 0.000000000000
63 -0.008318824749 0.008318824749 0.000000000000
64 -0.003469433735 0.004778767040 0.000000000000
65 0.000000000000 0.003472248027 0.000000000000
66 0.000000000000 0.004778767040 -0.003469433735
67 -0.006773726745 0.006773726745 -0.006773726745
68 0.020118194682 -0.005705315040 -0.005705315040
69 0.000000000000 0.003469433735 0.004778767040
70 0.000000000000 0.004778767040 0.003469433735
71 -0.006773726745 0.006773726745 0.006773726745
72 -0.020118194682 0.005705315040 0.005705315040
73 -0.158451531155 0.000000000000 0.158451531155
74 -0.158451531155 0.158451531155 0.000000000000
75 0.008577255236 0.000000000000 0.000000000000
76 0.003469433735 -0.004778767040 0.000000000000
77 0.011362782725 0.000000000000 0.000000000000
78 -0.005705315040 0.005705315040 0.020118194682
79 0.008318824749 0.000000000000 -0.008318824749
80 -0.020118194682 0.005705315040 -0.005705315040
81 -0.158451531155 0.000000000000 -0.158451531155
82 -0.005705315040 0.005705315040 -0.020118194682
83 0.008318824749 0.000000000000 0.008318824749
84 0.003469433735 0.000000000000 -0.004778767040
85 -0.005705315040 0.020118194682 0.005705315040
86 0.011362782725 0.000000000000 0.000000000000
87 0.008318824749 -0.008318824749 0.000000000000
88 0.003472248027 0.000000000000 0.000000000000
89 0.004778767040 -0.003469433735 0.000000000000
90 0.004778767040 0.000000000000 -0.003469433735
91 0.006773726745 -0.006773726745 -0.006773726745
92 0.003469433735 0.000000000000 0.004778767040
93 -0.005705315040 0.020118194682 -0.005705315040
94 0.004778767040 0.000000000000 0.003469433735
95 0.006773726745 -0.006773726745 0.006773726745
96 -0.020118194682 -0.005705315040 0.005705315040
97 -0.005705315040 -0.020118194682 0.005705315040
98 -0.158451531155 -0.158451531155 0.000000000000
99 0.008318824749 0.008318824749 -0.000000000000
100 0.003469433735 0.004778767040 0.000000000000
101 0.004778767040 0.003469433735 0.000000000000
102 -0.005705315040 -0.005705315040 0.020118194682
103 0.006773726745 0.006773726745 -0.006773726745
104 -0.020118194682 -0.005705315040 -0.005705315040
105 -0.005705315040 -0.020118194682 -0.005705315040
106 -0.005705315040 -0.005705315040 -0.020118194682
107 0.006773726745 0.006773726745 0.006773726745
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.98792545642138 1.98792545642138
2 1.98792545642138 0.00000000000000 1.98792545642138
3 1.98792545642138 1.98792545642138 0.00000000000000
4 0.00000000000000 2.02633102358151 6.08818378482795
5 2.02633102358151 0.00000000000000 6.08818378482795
6 2.02090105733311 2.02090105733311 4.04420612401701
7 0.00000000000000 0.00000000000000 4.04880148939953
8 0.00000000000000 1.98792545642138 10.18844211323452
9 1.98792545642138 0.00000000000000 10.18844211323452
10 2.02090105733311 2.02090105733311 8.13216144563889
11 0.00000000000000 0.00000000000000 8.12756608025637
12 0.00000000000000 6.08818378482795 2.02633102358151
13 2.02090105733311 4.04420612401701 2.02090105733311
14 2.02633102358151 6.08818378482795 0.00000000000000
15 0.00000000000000 4.04880148939953 0.00000000000000
16 0.00000000000000 6.08818378482795 6.08818378482795
17 2.02731931906412 4.05371462583000 6.08818378482795
18 2.02731931906412 6.08818378482795 4.05371462583000
19 0.00000000000000 4.05644006681014 4.05644006681014
20 0.00000000000000 6.08818378482795 10.15003654607439
21 2.02090105733311 4.04420612401701 10.15546651232279
22 2.02731931906412 6.08818378482795 8.12265294382590
23 0.00000000000000 4.05644006681014 8.11992750284576
24 0.00000000000000 10.18844211323452 1.98792545642138
25 2.02090105733311 8.13216144563889 2.02090105733311
26 1.98792545642138 10.18844211323452 0.00000000000000
27 0.00000000000000 8.12756608025637 0.00000000000000
28 0.00000000000000 10.15003654607439 6.08818378482795
29 2.02731931906412 8.12265294382590 6.08818378482795
30 2.02090105733311 10.15546651232279 4.04420612401701
31 0.00000000000000 8.11992750284576 4.05644006681014
32 0.00000000000000 10.18844211323452 10.18844211323452
33 2.02090105733311 8.13216144563889 10.15546651232279
34 2.02090105733311 10.15546651232279 8.13216144563889
35 0.00000000000000 8.11992750284576 8.11992750284576
36 4.04420612401701 2.02090105733311 2.02090105733311
37 6.08818378482795 0.00000000000000 2.02633102358151
38 6.08818378482795 2.02633102358151 0.00000000000000
39 4.04880148939953 0.00000000000000 0.00000000000000
40 4.05371462583000 2.02731931906412 6.08818378482795
41 6.08818378482795 0.00000000000000 6.08818378482795
42 6.08818378482795 2.02731931906412 4.05371462583000
43 4.05644006681014 0.00000000000000 4.05644006681014
44 4.04420612401701 2.02090105733311 10.15546651232279
45 6.08818378482795 0.00000000000000 10.15003654607439
46 6.08818378482795 2.02731931906412 8.12265294382590
47 4.05644006681014 0.00000000000000 8.11992750284576
48 4.05371462583000 6.08818378482795 2.02731931906412
49 6.08818378482795 4.05371462583000 2.02731931906412
50 6.08818378482795 6.08818378482795 0.00000000000000
51 4.05644006681014 4.05644006681014 0.00000000000000
52 4.05669279523369 6.08818378482795 6.08818378482795
53 6.08818378482795 4.05669279523369 6.08818378482795
54 6.08818378482795 6.08818378482795 4.05669279523369
55 4.05508203336924 4.05508203336924 4.05508203336924
56 4.05371462583000 6.08818378482795 10.14904825059178
57 6.08818378482795 4.05371462583000 10.14904825059178
58 6.08818378482795 6.08818378482795 8.11967477442222
59 4.05508203336924 4.05508203336924 8.12128553628666
60 4.04420612401701 10.15546651232279 2.02090105733311
61 6.08818378482795 8.12265294382590 2.02731931906412
62 6.08818378482795 10.15003654607439 0.00000000000000
63 4.05644006681014 8.11992750284576 0.00000000000000
64 4.05371462583000 10.14904825059178 6.08818378482795
65 6.08818378482795 8.11967477442222 6.08818378482795
66 6.08818378482795 10.14904825059178 4.05371462583000
67 4.05508203336924 8.12128553628666 4.05508203336924
68 4.04420612401701 10.15546651232279 10.15546651232279
69 6.08818378482795 8.12265294382590 10.14904825059178
70 6.08818378482795 10.14904825059178 8.12265294382590
71 4.05508203336924 8.12128553628666 8.12128553628666
72 8.13216144563889 2.02090105733311 2.02090105733311
73 10.18844211323452 0.00000000000000 1.98792545642138
74 10.18844211323452 1.98792545642138 0.00000000000000
75 8.12756608025637 0.00000000000000 0.00000000000000
76 8.12265294382590 2.02731931906412 6.08818378482795
77 10.15003654607439 0.00000000000000 6.08818378482795
78 10.15546651232279 2.02090105733311 4.04420612401701
79 8.11992750284576 0.00000000000000 4.05644006681014
80 8.13216144563889 2.02090105733311 10.15546651232279
81 10.18844211323452 0.00000000000000 10.18844211323452
82 10.15546651232279 2.02090105733311 8.13216144563889
83 8.11992750284576 0.00000000000000 8.11992750284576
84 8.12265294382590 6.08818378482795 2.02731931906412
85 10.15546651232279 4.04420612401701 2.02090105733311
86 10.15003654607439 6.08818378482795 0.00000000000000
87 8.11992750284576 4.05644006681014 0.00000000000000
88 8.11967477442222 6.08818378482795 6.08818378482795
89 10.14904825059178 4.05371462583000 6.08818378482795
90 10.14904825059178 6.08818378482795 4.05371462583000
91 8.12128553628666 4.05508203336924 4.05508203336924
92 8.12265294382590 6.08818378482795 10.14904825059178
93 10.15546651232279 4.04420612401701 10.15546651232279
94 10.14904825059178 6.08818378482795 8.12265294382590
95 8.12128553628666 4.05508203336924 8.12128553628666
96 8.13216144563889 10.15546651232279 2.02090105733311
97 10.15546651232279 8.13216144563889 2.02090105733311
98 10.18844211323452 10.18844211323452 0.00000000000000
99 8.11992750284576 8.11992750284576 0.00000000000000
100 8.12265294382590 10.14904825059178 6.08818378482795
101 10.14904825059178 8.12265294382590 6.08818378482795
102 10.15546651232279 10.15546651232279 4.04420612401701
103 8.12128553628666 8.12128553628666 4.05508203336924
104 8.13216144563889 10.15546651232279 10.15546651232279
105 10.15546651232279 8.13216144563889 10.15546651232279
106 10.15546651232279 10.15546651232279 8.13216144563889
107 8.12128553628666 8.12128553628666 8.12128553628666
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00688620300541 -0.00688620300541
2 -0.00688620300541 0.00000000000000 -0.00688620300541
3 -0.00688620300541 -0.00688620300541 -0.00000000000000
4 0.00000000000000 0.00049381932748 -0.00000000000000
5 0.00049381932748 0.00000000000000 -0.00000000000000
6 -0.00024794937160 -0.00024794937160 -0.00087432397575
7 0.00000000000000 0.00000000000000 0.00037276207022
8 0.00000000000000 -0.00688620300541 0.00688620300541
9 -0.00688620300541 0.00000000000000 0.00688620300541
10 -0.00024794937160 -0.00024794937160 0.00087432397575
11 0.00000000000000 0.00000000000000 -0.00037276207022
12 0.00000000000000 0.00000000000000 0.00049381932748
13 -0.00024794937160 -0.00087432397575 -0.00024794937160
14 0.00049381932748 0.00000000000000 -0.00000000000000
15 0.00000000000000 0.00037276207022 -0.00000000000000
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.00020768218340 0.00015077938875 -0.00000000000000
18 0.00020768218340 0.00000000000000 0.00015077938875
19 0.00000000000000 0.00036153084523 0.00036153084523
20 0.00000000000000 0.00000000000000 -0.00049381932748
21 -0.00024794937160 -0.00087432397575 0.00024794937160
22 0.00020768218340 0.00000000000000 -0.00015077938875
23 0.00000000000000 0.00036153084523 -0.00036153084523
24 0.00000000000000 0.00688620300541 -0.00688620300541
25 -0.00024794937160 0.00087432397575 -0.00024794937160
26 -0.00688620300541 0.00688620300541 -0.00000000000000
27 0.00000000000000 -0.00037276207022 -0.00000000000000
28 0.00000000000000 -0.00049381932748 -0.00000000000000
29 0.00020768218340 -0.00015077938875 -0.00000000000000
30 -0.00024794937160 0.00024794937160 -0.00087432397575
31 0.00000000000000 -0.00036153084523 0.00036153084523
32 0.00000000000000 0.00688620300541 0.00688620300541
33 -0.00024794937160 0.00087432397575 0.00024794937160
34 -0.00024794937160 0.00024794937160 0.00087432397575
35 0.00000000000000 -0.00036153084523 -0.00036153084523
36 -0.00087432397575 -0.00024794937160 -0.00024794937160
37 0.00000000000000 0.00000000000000 0.00049381932748
38 0.00000000000000 0.00049381932748 -0.00000000000000
39 0.00037276207022 0.00000000000000 -0.00000000000000
40 0.00015077938875 0.00020768218340 -0.00000000000000
41 0.00000000000000 0.00000000000000 -0.00000000000000
42 0.00000000000000 0.00020768218340 0.00015077938875
43 0.00036153084523 0.00000000000000 0.00036153084523
44 -0.00087432397575 -0.00024794937160 0.00024794937160
45 0.00000000000000 0.00000000000000 -0.00049381932748
46 0.00000000000000 0.00020768218340 -0.00015077938875
47 0.00036153084523 0.00000000000000 -0.00036153084523
48 0.00015077938875 0.00000000000000 0.00020768218340
49 0.00000000000000 0.00015077938875 0.00020768218340
50 0.00000000000000 0.00000000000000 -0.00000000000000
51 0.00036153084523 0.00036153084523 -0.00000000000000
52 0.00015090169608 0.00000000000000 -0.00000000000000
53 0.00000000000000 0.00015090169608 -0.00000000000000
54 0.00000000000000 0.00000000000000 0.00015090169608
55 0.00029438186636 0.00029438186636 0.00029438186636
56 0.00015077938875 0.00000000000000 -0.00020768218340
57 0.00000000000000 0.00015077938875 -0.00020768218340
58 0.00000000000000 0.00000000000000 -0.00015090169608
59 0.00029438186636 0.00029438186636 -0.00029438186636
60 -0.00087432397575 0.00024794937160 -0.00024794937160
61 0.00000000000000 -0.00015077938875 0.00020768218340
62 0.00000000000000 -0.00049381932748 -0.00000000000000
63 0.00036153084523 -0.00036153084523 -0.00000000000000
64 0.00015077938875 -0.00020768218340 -0.00000000000000
65 0.00000000000000 -0.00015090169608 -0.00000000000000
66 0.00000000000000 -0.00020768218340 0.00015077938875
67 0.00029438186636 -0.00029438186636 0.00029438186636
68 -0.00087432397575 0.00024794937160 0.00024794937160
69 0.00000000000000 -0.00015077938875 -0.00020768218340
70 0.00000000000000 -0.00020768218340 -0.00015077938875
71 0.00029438186636 -0.00029438186636 -0.00029438186636
72 0.00087432397575 -0.00024794937160 -0.00024794937160
73 0.00688620300541 0.00000000000000 -0.00688620300541
74 0.00688620300541 -0.00688620300541 -0.00000000000000
75 -0.00037276207022 0.00000000000000 -0.00000000000000
76 -0.00015077938875 0.00020768218340 -0.00000000000000
77 -0.00049381932748 0.00000000000000 -0.00000000000000
78 0.00024794937160 -0.00024794937160 -0.00087432397575
79 -0.00036153084523 0.00000000000000 0.00036153084523
80 0.00087432397575 -0.00024794937160 0.00024794937160
81 0.00688620300541 0.00000000000000 0.00688620300541
82 0.00024794937160 -0.00024794937160 0.00087432397575
83 -0.00036153084523 0.00000000000000 -0.00036153084523
84 -0.00015077938875 0.00000000000000 0.00020768218340
85 0.00024794937160 -0.00087432397575 -0.00024794937160
86 -0.00049381932748 0.00000000000000 -0.00000000000000
87 -0.00036153084523 0.00036153084523 -0.00000000000000
88 -0.00015090169608 0.00000000000000 -0.00000000000000
89 -0.00020768218340 0.00015077938875 -0.00000000000000
90 -0.00020768218340 0.00000000000000 0.00015077938875
91 -0.00029438186636 0.00029438186636 0.00029438186636
92 -0.00015077938875 0.00000000000000 -0.00020768218340
93 0.00024794937160 -0.00087432397575 0.00024794937160
94 -0.00020768218340 0.00000000000000 -0.00015077938875
95 -0.00029438186636 0.00029438186636 -0.00029438186636
96 0.00087432397575 0.00024794937160 -0.00024794937160
97 0.00024794937160 0.00087432397575 -0.00024794937160
98 0.00688620300541 0.00688620300541 -0.00000000000000
99 -0.00036153084523 -0.00036153084523 -0.00000000000000
100 -0.00015077938875 -0.00020768218340 -0.00000000000000
101 -0.00020768218340 -0.00015077938875 -0.00000000000000
102 0.00024794937160 0.00024794937160 -0.00087432397575
103 -0.00029438186636 -0.00029438186636 0.00029438186636
104 0.00087432397575 0.00024794937160 0.00024794937160
105 0.00024794937160 0.00087432397575 0.00024794937160
106 0.00024794937160 0.00024794937160 0.00087432397575
107 -0.00029438186636 -0.00029438186636 -0.00029438186636
frms,max,avg= 1.9092061E-03 6.8862030E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.35410276609890 -0.35410276609890
2 -0.35410276609890 0.00000000000000 -0.35410276609890
3 -0.35410276609890 -0.35410276609890 -0.00000000000000
4 0.00000000000000 0.02539320866315 -0.00000000000000
5 0.02539320866315 0.00000000000000 -0.00000000000000
6 -0.01275006825472 -0.01275006825472 -0.04495954273156
7 0.00000000000000 0.00000000000000 0.01916819473074
8 0.00000000000000 -0.35410276609890 0.35410276609890
9 -0.35410276609890 0.00000000000000 0.35410276609890
10 -0.01275006825472 -0.01275006825472 0.04495954273156
11 0.00000000000000 0.00000000000000 -0.01916819473074
12 0.00000000000000 0.00000000000000 0.02539320866315
13 -0.01275006825472 -0.04495954273156 -0.01275006825472
14 0.02539320866315 0.00000000000000 -0.00000000000000
15 0.00000000000000 0.01916819473074 -0.00000000000000
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.01067944635845 0.00775338725663 -0.00000000000000
18 0.01067944635845 0.00000000000000 0.00775338725663
19 0.00000000000000 0.01859066196943 0.01859066196943
20 0.00000000000000 0.00000000000000 -0.02539320866315
21 -0.01275006825472 -0.04495954273156 0.01275006825472
22 0.01067944635845 0.00000000000000 -0.00775338725663
23 0.00000000000000 0.01859066196943 -0.01859066196943
24 0.00000000000000 0.35410276609890 -0.35410276609890
25 -0.01275006825472 0.04495954273156 -0.01275006825472
26 -0.35410276609890 0.35410276609890 -0.00000000000000
27 0.00000000000000 -0.01916819473074 -0.00000000000000
28 0.00000000000000 -0.02539320866315 -0.00000000000000
29 0.01067944635845 -0.00775338725663 -0.00000000000000
30 -0.01275006825472 0.01275006825472 -0.04495954273156
31 0.00000000000000 -0.01859066196943 0.01859066196943
32 0.00000000000000 0.35410276609890 0.35410276609890
33 -0.01275006825472 0.04495954273156 0.01275006825472
34 -0.01275006825472 0.01275006825472 0.04495954273156
35 0.00000000000000 -0.01859066196943 -0.01859066196943
36 -0.04495954273156 -0.01275006825472 -0.01275006825472
37 0.00000000000000 0.00000000000000 0.02539320866315
38 0.00000000000000 0.02539320866315 -0.00000000000000
39 0.01916819473074 0.00000000000000 -0.00000000000000
40 0.00775338725663 0.01067944635845 -0.00000000000000
41 0.00000000000000 0.00000000000000 -0.00000000000000
42 0.00000000000000 0.01067944635845 0.00775338725663
43 0.01859066196943 0.00000000000000 0.01859066196943
44 -0.04495954273156 -0.01275006825472 0.01275006825472
45 0.00000000000000 0.00000000000000 -0.02539320866315
46 0.00000000000000 0.01067944635845 -0.00775338725663
47 0.01859066196943 0.00000000000000 -0.01859066196943
48 0.00775338725663 0.00000000000000 0.01067944635845
49 0.00000000000000 0.00775338725663 0.01067944635845
50 0.00000000000000 0.00000000000000 -0.00000000000000
51 0.01859066196943 0.01859066196943 -0.00000000000000
52 0.00775967655172 0.00000000000000 -0.00000000000000
53 0.00000000000000 0.00775967655172 -0.00000000000000
54 0.00000000000000 0.00000000000000 0.00775967655172
55 0.01513772293467 0.01513772293467 0.01513772293467
56 0.00775338725663 0.00000000000000 -0.01067944635845
57 0.00000000000000 0.00775338725663 -0.01067944635845
58 0.00000000000000 0.00000000000000 -0.00775967655172
59 0.01513772293467 0.01513772293467 -0.01513772293467
60 -0.04495954273156 0.01275006825472 -0.01275006825472
61 0.00000000000000 -0.00775338725663 0.01067944635845
62 0.00000000000000 -0.02539320866315 -0.00000000000000
63 0.01859066196943 -0.01859066196943 -0.00000000000000
64 0.00775338725663 -0.01067944635845 -0.00000000000000
65 0.00000000000000 -0.00775967655172 -0.00000000000000
66 0.00000000000000 -0.01067944635845 0.00775338725663
67 0.01513772293467 -0.01513772293467 0.01513772293467
68 -0.04495954273156 0.01275006825472 0.01275006825472
69 0.00000000000000 -0.00775338725663 -0.01067944635845
70 0.00000000000000 -0.01067944635845 -0.00775338725663
71 0.01513772293467 -0.01513772293467 -0.01513772293467
72 0.04495954273156 -0.01275006825472 -0.01275006825472
73 0.35410276609890 0.00000000000000 -0.35410276609890
74 0.35410276609890 -0.35410276609890 -0.00000000000000
75 -0.01916819473074 0.00000000000000 -0.00000000000000
76 -0.00775338725663 0.01067944635845 -0.00000000000000
77 -0.02539320866315 0.00000000000000 -0.00000000000000
78 0.01275006825472 -0.01275006825472 -0.04495954273156
79 -0.01859066196943 0.00000000000000 0.01859066196943
80 0.04495954273156 -0.01275006825472 0.01275006825472
81 0.35410276609890 0.00000000000000 0.35410276609890
82 0.01275006825472 -0.01275006825472 0.04495954273156
83 -0.01859066196943 0.00000000000000 -0.01859066196943
84 -0.00775338725663 0.00000000000000 0.01067944635845
85 0.01275006825472 -0.04495954273156 -0.01275006825472
86 -0.02539320866315 0.00000000000000 -0.00000000000000
87 -0.01859066196943 0.01859066196943 -0.00000000000000
88 -0.00775967655172 0.00000000000000 -0.00000000000000
89 -0.01067944635845 0.00775338725663 -0.00000000000000
90 -0.01067944635845 0.00000000000000 0.00775338725663
91 -0.01513772293467 0.01513772293467 0.01513772293467
92 -0.00775338725663 0.00000000000000 -0.01067944635845
93 0.01275006825472 -0.04495954273156 0.01275006825472
94 -0.01067944635845 0.00000000000000 -0.00775338725663
95 -0.01513772293467 0.01513772293467 -0.01513772293467
96 0.04495954273156 0.01275006825472 -0.01275006825472
97 0.01275006825472 0.04495954273156 -0.01275006825472
98 0.35410276609890 0.35410276609890 -0.00000000000000
99 -0.01859066196943 -0.01859066196943 -0.00000000000000
100 -0.00775338725663 -0.01067944635845 -0.00000000000000
101 -0.01067944635845 -0.00775338725663 -0.00000000000000
102 0.01275006825472 0.01275006825472 -0.04495954273156
103 -0.01513772293467 -0.01513772293467 0.01513772293467
104 0.04495954273156 0.01275006825472 0.01275006825472
105 0.01275006825472 0.04495954273156 0.01275006825472
106 0.01275006825472 0.01275006825472 0.04495954273156
107 -0.01513772293467 -0.01513772293467 -0.01513772293467
frms,max,avg= 9.8175316E-02 3.5410277E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 23.010000000000 23.010000000000 23.010000000000 bohr
= 12.176367569656 12.176367569656 12.176367569656 angstroms
prteigrs : about to open file tparal_bandpw_04_MPI64o_EIG
Fermi (or HOMO) energy (hartree) = 0.28145 Average Vxc (hartree)= -0.43600
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=640, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.08255 -0.06078 -0.06078 -0.05829 -0.04106 -0.04106 -0.03873 -0.02770
-0.02135 -0.02135 -0.01980 -0.01059 -0.00905 -0.00905 -0.00897 -0.00744
-0.00744 -0.00719 -0.00685 -0.00685 -0.00664 -0.00524 -0.00524 -0.00468
-0.00413 -0.00413 -0.00226 0.00022 0.00022 0.00034 0.00540 0.00567
0.00567 0.00698 0.00714 0.00714 0.00787 0.00808 0.00808 0.00878
0.00878 0.00900 0.00921 0.00921 0.00954 0.01024 0.01061 0.01061
0.01105 0.01105 0.01140 0.01140 0.01158 0.01159 0.01266 0.01266
0.01268 0.01290 0.01290 0.01403 0.01533 0.01535 0.01535 0.01574
0.01574 0.01627 0.01747 0.01747 0.01821 0.01821 0.01825 0.01885
0.01924 0.01924 0.01953 0.01972 0.01972 0.01982 0.02102 0.02102
0.02158 0.02162 0.02162 0.02191 0.02258 0.02287 0.02287 0.02301
0.02301 0.02434 0.02445 0.02445 0.02651 0.02856 0.02864 0.02864
0.02992 0.02994 0.02994 0.03014 0.03040 0.03040 0.03082 0.03082
0.03087 0.03115 0.03115 0.03132 0.03195 0.03195 0.03195 0.03217
0.03224 0.03224 0.03286 0.03330 0.03336 0.03336 0.03451 0.03451
0.03650 0.03650 0.03994 0.03994 0.04005 0.04041 0.04075 0.04075
0.04272 0.04272 0.04280 0.04343 0.04491 0.04491 0.04511 0.04517
0.04517 0.04634 0.04639 0.04639 0.04858 0.04858 0.04858 0.04943
0.04996 0.04996 0.05099 0.05185 0.05185 0.05199 0.05286 0.05286
0.05332 0.05427 0.05427 0.05498 0.05571 0.05571 0.05588 0.05668
0.05668 0.05672 0.05674 0.05728 0.05728 0.05779 0.05807 0.05807
0.05852 0.05886 0.05911 0.05911 0.05945 0.05945 0.06068 0.06172
0.06172 0.06184 0.06233 0.06233 0.06253 0.06293 0.06293 0.06294
0.06367 0.06367 0.06409 0.06464 0.06464 0.06503 0.06503 0.06522
0.06598 0.06598 0.06625 0.06641 0.06686 0.06686 0.06734 0.06863
0.06863 0.06898 0.07021 0.07021 0.07035 0.07110 0.07112 0.07112
0.07143 0.07164 0.07164 0.07230 0.07230 0.07261 0.07275 0.07275
0.07293 0.07435 0.07435 0.07496 0.07573 0.07573 0.07637 0.07637
0.07656 0.07758 0.07758 0.07775 0.07775 0.07855 0.07934 0.07955
0.07955 0.08005 0.08034 0.08034 0.08061 0.08099 0.08180 0.08180
0.08311 0.08311 0.08325 0.08348 0.08384 0.08384 0.08394 0.08394
0.08395 0.08428 0.08429 0.08429 0.08450 0.08450 0.08489 0.08490
0.08490 0.08503 0.08527 0.08543 0.08543 0.08584 0.08584 0.08600
0.08601 0.08601 0.08623 0.08623 0.08640 0.08655 0.08655 0.08666
0.08679 0.08685 0.08685 0.08750 0.08750 0.08755 0.08814 0.08814
0.08832 0.08885 0.08908 0.08908 0.09047 0.09065 0.09065 0.09158
0.09387 0.09387 0.09396 0.09421 0.09434 0.09434 0.09548 0.09579
0.09579 0.09624 0.09729 0.09729 0.09784 0.09809 0.09809 0.09906
0.09906 0.09928 0.09946 0.09946 0.10109 0.10156 0.10156 0.10208
0.10208 0.10255 0.10340 0.10340 0.10374 0.10402 0.10402 0.10462
0.10486 0.10486 0.10512 0.10695 0.10695 0.10704 0.10769 0.10769
0.10867 0.10925 0.10925 0.11000 0.11379 0.11379 0.11473 0.11491
0.11501 0.11501 0.11575 0.11575 0.11577 0.11694 0.11694 0.11694
0.11702 0.11744 0.11744 0.11765 0.11824 0.11824 0.11905 0.11958
0.11958 0.11997 0.11997 0.12095 0.12145 0.12145 0.12204 0.12254
0.12254 0.12309 0.12313 0.12350 0.12350 0.12462 0.12513 0.12513
0.12671 0.12718 0.12720 0.12720 0.12847 0.12847 0.12878 0.12878
0.12922 0.13000 0.13045 0.13045 0.13161 0.13161 0.13197 0.13204
0.13237 0.13237 0.13245 0.13245 0.13276 0.13337 0.13421 0.13498
0.13498 0.13541 0.13541 0.13623 0.13685 0.13685 0.13688 0.13701
0.13701 0.13920 0.13920 0.13923 0.13970 0.13970 0.13973 0.14055
0.14055 0.14073 0.14076 0.14118 0.14118 0.14171 0.14171 0.14349
0.14482 0.14482 0.14652 0.14652 0.14805 0.14871 0.15099 0.15099
0.15301 0.15301 0.15399 0.15616 0.15623 0.15623 0.15690 0.15690
0.15702 0.15702 0.15752 0.15786 0.15786 0.15844 0.15853 0.15966
0.15966 0.15984 0.16022 0.16035 0.16035 0.16128 0.16128 0.16208
0.16208 0.16221 0.16327 0.16352 0.16352 0.16389 0.16442 0.16442
0.16541 0.16658 0.16662 0.16662 0.16870 0.16870 0.16997 0.17017
0.17017 0.17081 0.17081 0.17149 0.17231 0.17346 0.17346 0.17434
0.17460 0.17460 0.17508 0.17561 0.17561 0.17597 0.17774 0.17790
0.17790 0.18133 0.18133 0.18360 0.18360 0.18363 0.18424 0.18440
0.18440 0.18460 0.18460 0.18493 0.18516 0.18516 0.18518 0.18571
0.18571 0.18618 0.18631 0.18645 0.18645 0.18656 0.18675 0.18675
0.18750 0.18790 0.18790 0.18872 0.18936 0.18977 0.18977 0.19052
0.19052 0.19084 0.19150 0.19150 0.19274 0.19332 0.19332 0.19335
0.19374 0.19374 0.19396 0.19402 0.19402 0.19496 0.19496 0.19501
0.19555 0.19569 0.19600 0.19600 0.19672 0.19672 0.19701 0.19768
0.19768 0.19808 0.20004 0.20004 0.20263 0.20300 0.20332 0.20332
0.20435 0.20437 0.20437 0.20482 0.20482 0.20486 0.20486 0.20500
0.20505 0.20530 0.20530 0.20564 0.20580 0.20580 0.20651 0.21484
0.21484 0.21536 0.22157 0.22157 0.22363 0.22363 0.22389 0.22403
0.22497 0.22497 0.22517 0.23210 0.23210 0.23378 0.23946 0.23946
0.24082 0.27310 0.27310 0.27798 0.27798 0.27818 0.27837 0.27837
0.27840 0.27879 0.27880 0.27880 0.27892 0.28103 0.28221 0.28221
0.29280 0.29280 0.29464 0.29562 0.29562 0.29699 0.32324 0.32485
0.32485 0.32636 0.32636 0.32761 0.33041 0.33041 0.33047 0.33571
0.33571 0.34095 0.34800 0.34800 0.34874 0.34908 0.34908 0.35312
0.37566 0.37566 0.37679 0.37679 0.37708 0.37728 0.38545 0.38545
0.38774 0.38774 0.38882 0.39018 0.39018 0.39087 0.39160 0.39347
0.39347 0.39642 0.41886 0.42054 0.42057 0.42185 0.42242 0.42439
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 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 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 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
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 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 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 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
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 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 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 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
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 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 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 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
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 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 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 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.96968 1.96968 1.69975 1.69975 1.67381 1.64729 1.64729
1.64224 1.58090 1.57977 1.57977 1.55916 1.10562 0.81235 0.81235
0.00685 0.00685 0.00273 0.00167 0.00167 0.00084 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 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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.08915666709349E+02
hartree : 3.75072767960827E+02
xc : -2.91152911336351E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
local_psp : -1.43969187725146E+03
spherical_terms : 3.84203079937668E+02
internal : -3.65488054375316E+03
'-kT*entropy' : -2.81192751782264E-02
total_energy : -3.65490866302833E+03
total_energy_eV : -9.94551226029034E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.21879589447420E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
xc_dc : -3.21169923442402E+02
spherical_terms : 3.66371828806015E+01
internal : -3.65488042088757E+03
'-kT*entropy' : -2.81192751782264E-02
total_energy_dc : -3.65490854016275E+03
total_energy_dc_eV : -9.94551192595607E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90747418E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90747418E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90747418E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1496E+02 GPa]
- sigma(1 1)= 1.14961840E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.14961840E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.14961840E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.3010000000E+01 2.3010000000E+01 2.3010000000E+01 Bohr
amu 1.96966540E+02
bandpp 2
densfor_pred 6
ecut 5.00000000E+00 Hartree
etotal -3.6549085402E+03
fcart 9.0181302197E-20 -6.8862030054E-03 -6.8862030054E-03
-6.8862030054E-03 5.0157016391E-20 -6.8862030054E-03
-6.8862030054E-03 -6.8862030054E-03 -1.4185822818E-20
9.0181302197E-20 4.9381932748E-04 -1.4185822818E-20
4.9381932748E-04 5.0157016391E-20 -1.4185822818E-20
-2.4794937160E-04 -2.4794937160E-04 -8.7432397575E-04
9.0181302197E-20 5.0157016391E-20 3.7276207022E-04
9.0181302197E-20 -6.8862030054E-03 6.8862030054E-03
-6.8862030054E-03 5.0157016391E-20 6.8862030054E-03
-2.4794937160E-04 -2.4794937160E-04 8.7432397575E-04
9.0181302197E-20 5.0157016391E-20 -3.7276207022E-04
9.0181302197E-20 5.0157016391E-20 4.9381932748E-04
-2.4794937160E-04 -8.7432397575E-04 -2.4794937160E-04
4.9381932748E-04 5.0157016391E-20 -1.4185822818E-20
9.0181302197E-20 3.7276207022E-04 -1.4185822818E-20
9.0181302197E-20 5.0157016391E-20 -1.4185822818E-20
2.0768218340E-04 1.5077938875E-04 -1.4185822818E-20
2.0768218340E-04 5.0157016391E-20 1.5077938875E-04
9.0181302197E-20 3.6153084523E-04 3.6153084523E-04
9.0181302197E-20 5.0157016391E-20 -4.9381932748E-04
-2.4794937160E-04 -8.7432397575E-04 2.4794937160E-04
2.0768218340E-04 5.0157016391E-20 -1.5077938875E-04
9.0181302197E-20 3.6153084523E-04 -3.6153084523E-04
9.0181302197E-20 6.8862030054E-03 -6.8862030054E-03
-2.4794937160E-04 8.7432397575E-04 -2.4794937160E-04
-6.8862030054E-03 6.8862030054E-03 -1.4185822818E-20
9.0181302197E-20 -3.7276207022E-04 -1.4185822818E-20
9.0181302197E-20 -4.9381932748E-04 -1.4185822818E-20
2.0768218340E-04 -1.5077938875E-04 -1.4185822818E-20
-2.4794937160E-04 2.4794937160E-04 -8.7432397575E-04
9.0181302197E-20 -3.6153084523E-04 3.6153084523E-04
9.0181302197E-20 6.8862030054E-03 6.8862030054E-03
-2.4794937160E-04 8.7432397575E-04 2.4794937160E-04
-2.4794937160E-04 2.4794937160E-04 8.7432397575E-04
9.0181302197E-20 -3.6153084523E-04 -3.6153084523E-04
-8.7432397575E-04 -2.4794937160E-04 -2.4794937160E-04
9.0181302197E-20 5.0157016391E-20 4.9381932748E-04
9.0181302197E-20 4.9381932748E-04 -1.4185822818E-20
3.7276207022E-04 5.0157016391E-20 -1.4185822818E-20
1.5077938875E-04 2.0768218340E-04 -1.4185822818E-20
9.0181302197E-20 5.0157016391E-20 -1.4185822818E-20
9.0181302197E-20 2.0768218340E-04 1.5077938875E-04
3.6153084523E-04 5.0157016391E-20 3.6153084523E-04
-8.7432397575E-04 -2.4794937160E-04 2.4794937160E-04
9.0181302197E-20 5.0157016391E-20 -4.9381932748E-04
9.0181302197E-20 2.0768218340E-04 -1.5077938875E-04
3.6153084523E-04 5.0157016391E-20 -3.6153084523E-04
1.5077938875E-04 5.0157016391E-20 2.0768218340E-04
9.0181302197E-20 1.5077938875E-04 2.0768218340E-04
9.0181302197E-20 5.0157016391E-20 -1.4185822818E-20
3.6153084523E-04 3.6153084523E-04 -1.4185822818E-20
1.5090169608E-04 5.0157016391E-20 -1.4185822818E-20
9.0181302197E-20 1.5090169608E-04 -1.4185822818E-20
9.0181302197E-20 5.0157016391E-20 1.5090169608E-04
2.9438186636E-04 2.9438186636E-04 2.9438186636E-04
1.5077938875E-04 5.0157016391E-20 -2.0768218340E-04
9.0181302197E-20 1.5077938875E-04 -2.0768218340E-04
9.0181302197E-20 5.0157016391E-20 -1.5090169608E-04
2.9438186636E-04 2.9438186636E-04 -2.9438186636E-04
-8.7432397575E-04 2.4794937160E-04 -2.4794937160E-04
9.0181302197E-20 -1.5077938875E-04 2.0768218340E-04
9.0181302197E-20 -4.9381932748E-04 -1.4185822818E-20
3.6153084523E-04 -3.6153084523E-04 -1.4185822818E-20
1.5077938875E-04 -2.0768218340E-04 -1.4185822818E-20
9.0181302197E-20 -1.5090169608E-04 -1.4185822818E-20
9.0181302197E-20 -2.0768218340E-04 1.5077938875E-04
2.9438186636E-04 -2.9438186636E-04 2.9438186636E-04
-8.7432397575E-04 2.4794937160E-04 2.4794937160E-04
9.0181302197E-20 -1.5077938875E-04 -2.0768218340E-04
9.0181302197E-20 -2.0768218340E-04 -1.5077938875E-04
2.9438186636E-04 -2.9438186636E-04 -2.9438186636E-04
8.7432397575E-04 -2.4794937160E-04 -2.4794937160E-04
6.8862030054E-03 5.0157016391E-20 -6.8862030054E-03
6.8862030054E-03 -6.8862030054E-03 -1.4185822818E-20
-3.7276207022E-04 5.0157016391E-20 -1.4185822818E-20
-1.5077938875E-04 2.0768218340E-04 -1.4185822818E-20
-4.9381932748E-04 5.0157016391E-20 -1.4185822818E-20
2.4794937160E-04 -2.4794937160E-04 -8.7432397575E-04
-3.6153084523E-04 5.0157016391E-20 3.6153084523E-04
8.7432397575E-04 -2.4794937160E-04 2.4794937160E-04
6.8862030054E-03 5.0157016391E-20 6.8862030054E-03
2.4794937160E-04 -2.4794937160E-04 8.7432397575E-04
-3.6153084523E-04 5.0157016391E-20 -3.6153084523E-04
-1.5077938875E-04 5.0157016391E-20 2.0768218340E-04
2.4794937160E-04 -8.7432397575E-04 -2.4794937160E-04
-4.9381932748E-04 5.0157016391E-20 -1.4185822818E-20
-3.6153084523E-04 3.6153084523E-04 -1.4185822818E-20
-1.5090169608E-04 5.0157016391E-20 -1.4185822818E-20
-2.0768218340E-04 1.5077938875E-04 -1.4185822818E-20
-2.0768218340E-04 5.0157016391E-20 1.5077938875E-04
-2.9438186636E-04 2.9438186636E-04 2.9438186636E-04
-1.5077938875E-04 5.0157016391E-20 -2.0768218340E-04
2.4794937160E-04 -8.7432397575E-04 2.4794937160E-04
-2.0768218340E-04 5.0157016391E-20 -1.5077938875E-04
-2.9438186636E-04 2.9438186636E-04 -2.9438186636E-04
8.7432397575E-04 2.4794937160E-04 -2.4794937160E-04
2.4794937160E-04 8.7432397575E-04 -2.4794937160E-04
6.8862030054E-03 6.8862030054E-03 -1.4185822818E-20
-3.6153084523E-04 -3.6153084523E-04 -1.4185822818E-20
-1.5077938875E-04 -2.0768218340E-04 -1.4185822818E-20
-2.0768218340E-04 -1.5077938875E-04 -1.4185822818E-20
2.4794937160E-04 2.4794937160E-04 -8.7432397575E-04
-2.9438186636E-04 -2.9438186636E-04 2.9438186636E-04
8.7432397575E-04 2.4794937160E-04 2.4794937160E-04
2.4794937160E-04 8.7432397575E-04 2.4794937160E-04
2.4794937160E-04 2.4794937160E-04 8.7432397575E-04
-2.9438186636E-04 -2.9438186636E-04 -2.9438186636E-04
- fftalg 312
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 4.60200000E+01
P mkmem 1
natom 107
nband 640
ngfft 48 48 48
ngfftdg 48 48 48
nkpt 1
- npband 32
- npfft 2
nstep 10
nsym 48
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 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
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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
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
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
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 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
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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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
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 1.969678 1.969678 1.699746 1.699746 1.673814
1.647289 1.647289 1.642238 1.580900 1.579766 1.579766
1.559158 1.105619 0.812350 0.812350 0.006852 0.006852
0.002726 0.001670 0.001670 0.000844 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
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 3
paral_kgb 1
pawecutdg 5.00000000E+00 Hartree
pawmixdg 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten 3.9074741818E-03 3.9074741818E-03 3.9074741818E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
timopt -3
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-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 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 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 1 1 1 1
1 1 1 1 1 1 1
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 1.9879254564E+00 1.9879254564E+00
1.9879254564E+00 0.0000000000E+00 1.9879254564E+00
1.9879254564E+00 1.9879254564E+00 0.0000000000E+00
0.0000000000E+00 2.0263310236E+00 6.0881837848E+00
2.0263310236E+00 0.0000000000E+00 6.0881837848E+00
2.0209010573E+00 2.0209010573E+00 4.0442061240E+00
0.0000000000E+00 0.0000000000E+00 4.0488014894E+00
0.0000000000E+00 1.9879254564E+00 1.0188442113E+01
1.9879254564E+00 0.0000000000E+00 1.0188442113E+01
2.0209010573E+00 2.0209010573E+00 8.1321614456E+00
0.0000000000E+00 0.0000000000E+00 8.1275660803E+00
0.0000000000E+00 6.0881837848E+00 2.0263310236E+00
2.0209010573E+00 4.0442061240E+00 2.0209010573E+00
2.0263310236E+00 6.0881837848E+00 0.0000000000E+00
0.0000000000E+00 4.0488014894E+00 0.0000000000E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
2.0273193191E+00 4.0537146258E+00 6.0881837848E+00
2.0273193191E+00 6.0881837848E+00 4.0537146258E+00
0.0000000000E+00 4.0564400668E+00 4.0564400668E+00
0.0000000000E+00 6.0881837848E+00 1.0150036546E+01
2.0209010573E+00 4.0442061240E+00 1.0155466512E+01
2.0273193191E+00 6.0881837848E+00 8.1226529438E+00
0.0000000000E+00 4.0564400668E+00 8.1199275028E+00
0.0000000000E+00 1.0188442113E+01 1.9879254564E+00
2.0209010573E+00 8.1321614456E+00 2.0209010573E+00
1.9879254564E+00 1.0188442113E+01 0.0000000000E+00
0.0000000000E+00 8.1275660803E+00 0.0000000000E+00
0.0000000000E+00 1.0150036546E+01 6.0881837848E+00
2.0273193191E+00 8.1226529438E+00 6.0881837848E+00
2.0209010573E+00 1.0155466512E+01 4.0442061240E+00
0.0000000000E+00 8.1199275028E+00 4.0564400668E+00
0.0000000000E+00 1.0188442113E+01 1.0188442113E+01
2.0209010573E+00 8.1321614456E+00 1.0155466512E+01
2.0209010573E+00 1.0155466512E+01 8.1321614456E+00
0.0000000000E+00 8.1199275028E+00 8.1199275028E+00
4.0442061240E+00 2.0209010573E+00 2.0209010573E+00
6.0881837848E+00 0.0000000000E+00 2.0263310236E+00
6.0881837848E+00 2.0263310236E+00 0.0000000000E+00
4.0488014894E+00 0.0000000000E+00 0.0000000000E+00
4.0537146258E+00 2.0273193191E+00 6.0881837848E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
6.0881837848E+00 2.0273193191E+00 4.0537146258E+00
4.0564400668E+00 0.0000000000E+00 4.0564400668E+00
4.0442061240E+00 2.0209010573E+00 1.0155466512E+01
6.0881837848E+00 0.0000000000E+00 1.0150036546E+01
6.0881837848E+00 2.0273193191E+00 8.1226529438E+00
4.0564400668E+00 0.0000000000E+00 8.1199275028E+00
4.0537146258E+00 6.0881837848E+00 2.0273193191E+00
6.0881837848E+00 4.0537146258E+00 2.0273193191E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
4.0564400668E+00 4.0564400668E+00 0.0000000000E+00
4.0566927952E+00 6.0881837848E+00 6.0881837848E+00
6.0881837848E+00 4.0566927952E+00 6.0881837848E+00
6.0881837848E+00 6.0881837848E+00 4.0566927952E+00
4.0550820334E+00 4.0550820334E+00 4.0550820334E+00
4.0537146258E+00 6.0881837848E+00 1.0149048251E+01
6.0881837848E+00 4.0537146258E+00 1.0149048251E+01
6.0881837848E+00 6.0881837848E+00 8.1196747744E+00
4.0550820334E+00 4.0550820334E+00 8.1212855363E+00
4.0442061240E+00 1.0155466512E+01 2.0209010573E+00
6.0881837848E+00 8.1226529438E+00 2.0273193191E+00
6.0881837848E+00 1.0150036546E+01 0.0000000000E+00
4.0564400668E+00 8.1199275028E+00 0.0000000000E+00
4.0537146258E+00 1.0149048251E+01 6.0881837848E+00
6.0881837848E+00 8.1196747744E+00 6.0881837848E+00
6.0881837848E+00 1.0149048251E+01 4.0537146258E+00
4.0550820334E+00 8.1212855363E+00 4.0550820334E+00
4.0442061240E+00 1.0155466512E+01 1.0155466512E+01
6.0881837848E+00 8.1226529438E+00 1.0149048251E+01
6.0881837848E+00 1.0149048251E+01 8.1226529438E+00
4.0550820334E+00 8.1212855363E+00 8.1212855363E+00
8.1321614456E+00 2.0209010573E+00 2.0209010573E+00
1.0188442113E+01 0.0000000000E+00 1.9879254564E+00
1.0188442113E+01 1.9879254564E+00 0.0000000000E+00
8.1275660803E+00 0.0000000000E+00 0.0000000000E+00
8.1226529438E+00 2.0273193191E+00 6.0881837848E+00
1.0150036546E+01 0.0000000000E+00 6.0881837848E+00
1.0155466512E+01 2.0209010573E+00 4.0442061240E+00
8.1199275028E+00 0.0000000000E+00 4.0564400668E+00
8.1321614456E+00 2.0209010573E+00 1.0155466512E+01
1.0188442113E+01 0.0000000000E+00 1.0188442113E+01
1.0155466512E+01 2.0209010573E+00 8.1321614456E+00
8.1199275028E+00 0.0000000000E+00 8.1199275028E+00
8.1226529438E+00 6.0881837848E+00 2.0273193191E+00
1.0155466512E+01 4.0442061240E+00 2.0209010573E+00
1.0150036546E+01 6.0881837848E+00 0.0000000000E+00
8.1199275028E+00 4.0564400668E+00 0.0000000000E+00
8.1196747744E+00 6.0881837848E+00 6.0881837848E+00
1.0149048251E+01 4.0537146258E+00 6.0881837848E+00
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8.1212855363E+00 4.0550820334E+00 4.0550820334E+00
8.1226529438E+00 6.0881837848E+00 1.0149048251E+01
1.0155466512E+01 4.0442061240E+00 1.0155466512E+01
1.0149048251E+01 6.0881837848E+00 8.1226529438E+00
8.1212855363E+00 4.0550820334E+00 8.1212855363E+00
8.1321614456E+00 1.0155466512E+01 2.0209010573E+00
1.0155466512E+01 8.1321614456E+00 2.0209010573E+00
1.0188442113E+01 1.0188442113E+01 0.0000000000E+00
8.1199275028E+00 8.1199275028E+00 0.0000000000E+00
8.1226529438E+00 1.0149048251E+01 6.0881837848E+00
1.0149048251E+01 8.1226529438E+00 6.0881837848E+00
1.0155466512E+01 1.0155466512E+01 4.0442061240E+00
8.1212855363E+00 8.1212855363E+00 4.0550820334E+00
8.1321614456E+00 1.0155466512E+01 1.0155466512E+01
1.0155466512E+01 8.1321614456E+00 1.0155466512E+01
1.0155466512E+01 1.0155466512E+01 8.1321614456E+00
8.1212855363E+00 8.1212855363E+00 8.1212855363E+00
xcart 0.0000000000E+00 3.7566346852E+00 3.7566346852E+00
3.7566346852E+00 0.0000000000E+00 3.7566346852E+00
3.7566346852E+00 3.7566346852E+00 0.0000000000E+00
0.0000000000E+00 3.8292106891E+00 1.1505000000E+01
3.8292106891E+00 0.0000000000E+00 1.1505000000E+01
3.8189495400E+00 3.8189495400E+00 7.6424419993E+00
0.0000000000E+00 0.0000000000E+00 7.6511259814E+00
0.0000000000E+00 3.7566346852E+00 1.9253365315E+01
3.7566346852E+00 0.0000000000E+00 1.9253365315E+01
3.8189495400E+00 3.8189495400E+00 1.5367558001E+01
0.0000000000E+00 0.0000000000E+00 1.5358874019E+01
0.0000000000E+00 1.1505000000E+01 3.8292106891E+00
3.8189495400E+00 7.6424419993E+00 3.8189495400E+00
3.8292106891E+00 1.1505000000E+01 0.0000000000E+00
0.0000000000E+00 7.6511259814E+00 0.0000000000E+00
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
3.8310782969E+00 7.6604104637E+00 1.1505000000E+01
3.8310782969E+00 1.1505000000E+01 7.6604104637E+00
0.0000000000E+00 7.6655608007E+00 7.6655608007E+00
0.0000000000E+00 1.1505000000E+01 1.9180789311E+01
3.8189495400E+00 7.6424419993E+00 1.9191050460E+01
3.8310782969E+00 1.1505000000E+01 1.5349589536E+01
0.0000000000E+00 7.6655608007E+00 1.5344439199E+01
0.0000000000E+00 1.9253365315E+01 3.7566346852E+00
3.8189495400E+00 1.5367558001E+01 3.8189495400E+00
3.7566346852E+00 1.9253365315E+01 0.0000000000E+00
0.0000000000E+00 1.5358874019E+01 0.0000000000E+00
0.0000000000E+00 1.9180789311E+01 1.1505000000E+01
3.8310782969E+00 1.5349589536E+01 1.1505000000E+01
3.8189495400E+00 1.9191050460E+01 7.6424419993E+00
0.0000000000E+00 1.5344439199E+01 7.6655608007E+00
0.0000000000E+00 1.9253365315E+01 1.9253365315E+01
3.8189495400E+00 1.5367558001E+01 1.9191050460E+01
3.8189495400E+00 1.9191050460E+01 1.5367558001E+01
0.0000000000E+00 1.5344439199E+01 1.5344439199E+01
7.6424419993E+00 3.8189495400E+00 3.8189495400E+00
1.1505000000E+01 0.0000000000E+00 3.8292106891E+00
1.1505000000E+01 3.8292106891E+00 0.0000000000E+00
7.6511259814E+00 0.0000000000E+00 0.0000000000E+00
7.6604104637E+00 3.8310782969E+00 1.1505000000E+01
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
1.1505000000E+01 3.8310782969E+00 7.6604104637E+00
7.6655608007E+00 0.0000000000E+00 7.6655608007E+00
7.6424419993E+00 3.8189495400E+00 1.9191050460E+01
1.1505000000E+01 0.0000000000E+00 1.9180789311E+01
1.1505000000E+01 3.8310782969E+00 1.5349589536E+01
7.6655608007E+00 0.0000000000E+00 1.5344439199E+01
7.6604104637E+00 1.1505000000E+01 3.8310782969E+00
1.1505000000E+01 7.6604104637E+00 3.8310782969E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
7.6655608007E+00 7.6655608007E+00 0.0000000000E+00
7.6660383882E+00 1.1505000000E+01 1.1505000000E+01
1.1505000000E+01 7.6660383882E+00 1.1505000000E+01
1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
7.6629944895E+00 7.6629944895E+00 7.6629944895E+00
7.6604104637E+00 1.1505000000E+01 1.9178921703E+01
1.1505000000E+01 7.6604104637E+00 1.9178921703E+01
1.1505000000E+01 1.1505000000E+01 1.5343961612E+01
7.6629944895E+00 7.6629944895E+00 1.5347005511E+01
7.6424419993E+00 1.9191050460E+01 3.8189495400E+00
1.1505000000E+01 1.5349589536E+01 3.8310782969E+00
1.1505000000E+01 1.9180789311E+01 0.0000000000E+00
7.6655608007E+00 1.5344439199E+01 0.0000000000E+00
7.6604104637E+00 1.9178921703E+01 1.1505000000E+01
1.1505000000E+01 1.5343961612E+01 1.1505000000E+01
1.1505000000E+01 1.9178921703E+01 7.6604104637E+00
7.6629944895E+00 1.5347005511E+01 7.6629944895E+00
7.6424419993E+00 1.9191050460E+01 1.9191050460E+01
1.1505000000E+01 1.5349589536E+01 1.9178921703E+01
1.1505000000E+01 1.9178921703E+01 1.5349589536E+01
7.6629944895E+00 1.5347005511E+01 1.5347005511E+01
1.5367558001E+01 3.8189495400E+00 3.8189495400E+00
1.9253365315E+01 0.0000000000E+00 3.7566346852E+00
1.9253365315E+01 3.7566346852E+00 0.0000000000E+00
1.5358874019E+01 0.0000000000E+00 0.0000000000E+00
1.5349589536E+01 3.8310782969E+00 1.1505000000E+01
1.9180789311E+01 0.0000000000E+00 1.1505000000E+01
1.9191050460E+01 3.8189495400E+00 7.6424419993E+00
1.5344439199E+01 0.0000000000E+00 7.6655608007E+00
1.5367558001E+01 3.8189495400E+00 1.9191050460E+01
1.9253365315E+01 0.0000000000E+00 1.9253365315E+01
1.9191050460E+01 3.8189495400E+00 1.5367558001E+01
1.5344439199E+01 0.0000000000E+00 1.5344439199E+01
1.5349589536E+01 1.1505000000E+01 3.8310782969E+00
1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
1.5344439199E+01 7.6655608007E+00 0.0000000000E+00
1.5343961612E+01 1.1505000000E+01 1.1505000000E+01
1.9178921703E+01 7.6604104637E+00 1.1505000000E+01
1.9178921703E+01 1.1505000000E+01 7.6604104637E+00
1.5347005511E+01 7.6629944895E+00 7.6629944895E+00
1.5349589536E+01 1.1505000000E+01 1.9178921703E+01
1.9191050460E+01 7.6424419993E+00 1.9191050460E+01
1.9178921703E+01 1.1505000000E+01 1.5349589536E+01
1.5347005511E+01 7.6629944895E+00 1.5347005511E+01
1.5367558001E+01 1.9191050460E+01 3.8189495400E+00
1.9191050460E+01 1.5367558001E+01 3.8189495400E+00
1.9253365315E+01 1.9253365315E+01 0.0000000000E+00
1.5344439199E+01 1.5344439199E+01 0.0000000000E+00
1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
1.9178921703E+01 1.5349589536E+01 1.1505000000E+01
1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
1.5347005511E+01 1.5347005511E+01 7.6629944895E+00
1.5367558001E+01 1.9191050460E+01 1.9191050460E+01
1.9191050460E+01 1.5367558001E+01 1.9191050460E+01
1.9191050460E+01 1.9191050460E+01 1.5367558001E+01
1.5347005511E+01 1.5347005511E+01 1.5347005511E+01
xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
znucl 79.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 9.3961E-07 sec, Wall time = 9.3952E-07 sec
- Total cpu time (s,m,h): 9419.1 156.99 2.616
- Total wall clock time (s,m,h): 9427.7 157.13 2.619
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 147.2, wall_time = 147.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 34.766 0.4 34.760 0.4 600 -1.00 1.00 1.00
- vtowfk(contrib) 6.694 0.1 6.693 0.1 10 -1.00 1.00 1.00
- fourwf%(pot) 4.091 0.0 4.090 0.0 600 -1.00 1.00 1.00
- ewald 3.838 0.0 3.838 0.0 1 -1.00 1.00 1.00
- stress 1.913 0.0 1.913 0.0 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 1.896 0.0 1.896 0.0 1 -1.00 1.00 1.00
- fourdp 0.938 0.0 0.938 0.0 75 -1.00 1.00 1.00
- pawdenpot 0.861 0.0 0.861 0.0 10 -1.00 1.00 1.00
- pspini 0.857 0.0 0.857 0.0 1 -1.00 1.00 1.00
- mkrho/= 0.577 0.0 0.577 0.0 20 -1.00 1.00 1.00
- invars2 0.326 0.0 0.326 0.0 1 -1.00 1.00 1.00
- pawmkrho 0.301 0.0 0.301 0.0 10 -1.00 1.00 1.00
- prep_bandfft_tabs 0.285 0.0 0.285 0.0 2 -1.00 1.00 1.00
- xc:pot/=fourdp 0.219 0.0 0.219 0.0 11 -1.00 1.00 1.00
- pawinit 0.141 0.0 0.141 0.0 2 -1.00 1.00 1.00
- abinit(2) 0.135 0.0 0.135 0.0 1 -1.00 1.00 1.00
- timing timab 0.122 0.0 0.122 0.0 13 -1.00 1.00 1.00
- vtorho:pawmkrhoij 0.097 0.0 0.097 0.0 10 -1.00 1.00 1.00
- symrhg(no FFT) 0.094 0.0 0.094 0.0 10 -1.00 1.00 1.00
- pawdij/symdij 0.089 0.0 0.089 0.0 10 -1.00 1.00 1.00
- getghc-other 0.057 0.0 0.057 0.0 -1 -1.00 1.00 1.00
- forces 0.047 0.0 0.047 0.0 1 -1.00 1.00 1.00
- pawmkrho:symrhoij 0.046 0.0 0.046 0.0 10 -1.00 1.00 1.00
- setsym 0.012 0.0 0.012 0.0 1 -1.00 1.00 1.00
- others (114) 0.021 0.0 0.021 0.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 58.422 0.6 58.412 0.6 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 64, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 9419.1, wall_time = 9427.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 2237.180 23.8 2236.809 23.7 38400 -1.00 1.00 1.00
- vtowfk(contrib) 912.631 9.7 912.469 9.7 640 -1.00 1.00 1.00
- ewald 261.441 2.8 261.396 2.8 64 -1.00 1.00 1.00
- fourwf%(pot) 227.005 2.4 226.957 2.4 38400 -1.00 1.00 1.00
- stress 121.783 1.3 121.762 1.3 64 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 120.647 1.3 120.626 1.3 64 -1.00 1.00 1.00
- fourdp 59.665 0.6 59.664 0.6 4800 -1.00 1.00 1.00
- pspini 54.864 0.6 54.868 0.6 64 -1.00 1.00 1.00
- mkrho/= 37.622 0.4 37.616 0.4 1280 -1.00 1.00 1.00
- pawdenpot 35.667 0.4 35.663 0.4 640 -1.00 1.00 1.00
- invars2 20.385 0.2 20.384 0.2 64 -1.00 1.00 1.00
- prep_bandfft_tabs 17.587 0.2 17.585 0.2 128 -1.00 1.00 1.00
- pawmkrho 16.080 0.2 16.077 0.2 640 -1.00 1.00 1.00
- xc:pot/=fourdp 15.125 0.2 15.123 0.2 704 -1.00 1.00 1.00
- vtorho:pawmkrhoij 9.627 0.1 9.626 0.1 640 -1.00 1.00 1.00
- pawinit 9.381 0.1 9.379 0.1 128 -1.00 1.00 1.00
- abinit(2) 9.051 0.1 9.050 0.1 64 -1.00 1.00 1.00
- timing timab 8.171 0.1 8.170 0.1 853 -1.00 1.00 1.00
- symrhg(no FFT) 6.684 0.1 6.684 0.1 640 -1.00 1.00 1.00
- pawdij/symdij 5.917 0.1 5.918 0.1 640 -1.00 1.00 1.00
- forces 3.419 0.0 3.419 0.0 64 -1.00 1.00 1.00
- scfcv-scprqt 2.743 0.0 2.744 0.0 640 -1.00 1.00 1.00
- pawmkrho:symrhoij 2.444 0.0 2.445 0.0 640 -1.00 1.00 1.00
- getghc-other 2.273 0.0 2.262 0.0 -64 -1.00 1.01 1.01
- setsym 0.797 0.0 0.796 0.0 64 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.544 0.0 0.544 0.0 -64 -1.00 1.00 1.00
- nhatgrid 0.196 0.0 0.196 0.0 128 -1.00 1.00 1.00
- mkffnl 0.128 0.0 0.128 0.0 128 -1.00 1.00 1.00
- kpgsph 0.100 0.0 0.100 0.0 128 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.080 0.0 0.080 0.0 -64 -1.00 0.99 0.99
- others (108) 0.006 0.0 0.005 0.0 -1 -1.00 1.16 1.16
-<END_TIMER>
- subtotal 4199.245 44.6 4198.545 44.5 1.00 1.00
Partitioning of abinit
- abinit 9419.146 100.0 9427.704 100.0 64 1.00 1.00
- abinit(1) 3.313 0.0 3.357 0.0 64 0.99 0.99
- abinit(2) 9.051 0.1 9.050 0.1 64 1.00 1.00
- indefo+macroin+invars2m 20.425 0.2 20.424 0.2 64 1.00 1.00
- abinit(4) 47.470 0.5 47.504 0.5 64 1.00 1.00
- driver 9361.084 99.4 9369.603 99.4 64 1.00 1.00
- timing timab 8.171 0.1 8.170 0.1 853 1.00 1.00
- subtotal 9419.146 100.0 9427.704 100.0 1.00 1.00
Partitioning of driver
- driver 9361.084 99.4 9369.603 99.4 64 1.00 1.00
- (other) 9360.539 99.4 9369.058 99.4 -1 1.00 1.00
- subtotal 9361.084 99.4 9369.603 99.4 1.00 1.00
Partitioning of gstateimg+gstate
- gstateimg 9360.538 99.4 9369.056 99.4 64 1.00 1.00
- gstate(1) 2.242 0.0 2.249 0.0 128 1.00 1.00
- gstate(pspini) 54.864 0.6 54.869 0.6 64 1.00 1.00
- gstate(2) 4.896 0.1 4.895 0.1 64 1.00 1.00
- gstate(init rhor rhog) 6.551 0.1 6.550 0.1 64 1.00 1.00
- gstate(...scfcv) 9218.258 97.9 9216.983 97.8 64 1.00 1.00
- gstate(prt gap) 2.643 0.0 2.643 0.0 64 1.00 1.00
- gstate(prtwf) 69.888 0.7 79.672 0.8 64 0.88 0.88
- subtotal 9360.535 99.4 9369.054 99.4 1.00 1.00
Partitioning of scfcv_core
- scfcv_core 9218.248 97.9 9216.972 97.8 64 1.00 1.00
- scfcv_core(iniloop, setv 275.923 2.9 275.876 2.9 640 1.00 1.00
- scfcv_core(loop, PAW) 42.046 0.4 42.040 0.4 640 1.00 1.00
- scfcv_core(vtorho(f)) 8587.819 91.2 8586.566 91.1 640 1.00 1.00
- scfcv-scprqt 2.743 0.0 2.744 0.0 640 1.00 1.00
- scfcv_core(mix den - new 30.638 0.3 30.679 0.3 576 1.00 1.00
- scfcv_core(rhotov) 42.595 0.5 42.588 0.5 576 1.00 1.00
- scfcv_core(afterscfloop) 232.571 2.5 232.559 2.5 64 1.00 1.00
- scfcv_core(outscfcv) 3.098 0.0 3.107 0.0 64 1.00 1.00
- subtotal 9218.248 97.9 9216.972 97.8 1.00 1.00
Partitioning of rhotov
- rhotov 27.223 0.3 27.218 0.3 576 1.00 1.00
- rhotov(rhotoxc) 13.693 0.1 13.690 0.1 576 1.00 1.00
- (other) 12.887 0.1 12.883 0.1 -1 1.00 1.00
- subtotal 27.223 0.3 27.218 0.3 1.00 1.00
Partitioning of vtorho
- vtorho 8587.795 91.2 8586.542 91.1 640 1.00 1.00
- vtorho(bef. spin loop) 7.085 0.1 7.092 0.1 640 1.00 1.00
- vtorho(bef. kpt loop) 2.705 0.0 2.708 0.0 640 1.00 1.00
- vtorho(bef. vtowfk) 7.932 0.1 7.932 0.1 640 1.00 1.00
- vtowfk 8482.541 90.1 8481.306 90.0 640 1.00 1.00
- vtorho(mkrho 1) 57.177 0.6 57.166 0.6 640 1.00 1.00
- vtorho(mkrho 2) 27.655 0.3 27.651 0.3 640 1.00 1.00
- subtotal 8587.795 91.2 8586.542 91.1 1.00 1.00
Partitioning of vtowfk
- vtowfk 8482.541 90.1 8481.306 90.0 640 1.00 1.00
- vtowfk(2) 7569.904 80.4 7568.832 80.3 -64 1.00 1.00
- prep_nonlop%vtowfk 159.649 1.7 159.621 1.7 6400 1.00 1.00
- vtowfk(3) 752.982 8.0 752.848 8.0 -64 1.00 1.00
- subtotal 8482.541 90.1 8481.306 90.0 1.00 1.00
Partitioning of getghc
- getghc 2466.459 26.2 2466.028 26.2 38400 1.00 1.00
- fourwf%getghc 227.005 2.4 226.957 2.4 38400 1.00 1.00
- nonlop%getghc 2237.180 23.8 2236.809 23.7 38400 1.00 1.00
- getghc-other 2.273 0.0 2.262 0.0 -64 1.01 1.01
- subtotal 2466.459 26.2 2466.028 26.2 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 240.047 2.5 240.000 2.5 50376 1.00 1.00
- fourwf%getghc 227.005 2.4 226.957 2.4 38400 1.00 1.00
- fourwf%prep_four 13.042 0.1 13.043 0.1 11976 1.00 1.00
- subtotal 240.047 2.5 240.000 2.5 1.00 1.00
Partitioning of prep_getghc
- prep_getghc 3149.468 33.4 3148.935 33.4 38400 1.00 1.00
- prep_getghc(before if) 4.704 0.0 4.718 0.1 38400 1.00 1.00
- prep_getghc(bef. getghc) 2.193 0.0 2.143 0.0 38400 1.02 1.02
- prep_getghc(aft. getghc) 5.603 0.1 5.611 0.1 38400 1.00 1.00
- prep_getghc(alltoall) 669.821 7.1 669.840 7.1 76800 1.00 1.00
- prep_getghc(getghc - 2 ) 2466.819 26.2 2466.394 26.2 38400 1.00 1.00
- subtotal 3149.468 33.4 3148.935 33.4 1.00 1.00
Partitioning of prep_fourwf
- prep_fourwf 22.621 0.2 22.617 0.2 6400 1.00 1.00
- fourwf%prep_four 13.042 0.1 13.043 0.1 11976 1.00 1.00
- alltoall%prep_fo 9.240 0.1 9.242 0.1 6400 1.00 1.00
- subtotal 22.282 0.2 22.285 0.2 1.00 1.00
Partitioning of prep_nonlop
- prep_nonlop 244.694 2.6 244.652 2.6 7040 1.00 1.00
- nonlop%prep_nonl%vtowfk 152.568 1.6 152.537 1.6 6400 1.00 1.00
- nonlop%prep_nonl%forstrn 78.047 0.8 78.033 0.8 640 1.00 1.00
- prep_nonlop(alltoall) 8.544 0.1 8.562 0.1 7040 1.00 1.00
- (other) 5.535 0.1 5.521 0.1 -1 1.00 1.00
- subtotal 244.694 2.6 244.652 2.6 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 57.171 0.6 57.161 0.6 640 1.00 1.00
- mkrho%vtorho 57.171 0.6 57.161 0.6 640 1.00 1.00
- subtotal 57.171 0.6 57.161 0.6 1.00 1.00
Partitioning of inwffil
- inwffil 0.546 0.0 0.546 0.0 64 1.00 1.00
- subtotal 0.545 0.0 0.545 0.0 1.00 1.00
Partitioning of newkpt
- newkpt 0.545 0.0 0.545 0.0 64 1.00 1.00
- subtotal 0.544 0.0 0.544 0.0 1.00 1.00
Partitioning of newrho
- newrho 30.606 0.3 30.605 0.3 576 1.00 1.00
- fourdp%newrho 4.408 0.0 4.407 0.0 576 1.00 1.00
- subtotal 4.408 0.0 4.407 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 59.665 0.6 59.664 0.6 4800 1.00 1.00
- fourdp%(other) 55.257 0.6 55.257 0.6 4224 1.00 1.00
- fourdp%newrho 4.408 0.0 4.407 0.0 576 1.00 1.00
- subtotal 59.665 0.6 59.664 0.6 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 232.560 2.5 232.519 2.5 64 1.00 1.00
- afterscfloop(forstr) 230.546 2.4 230.505 2.4 64 1.00 1.00
- afterscfloop(final) 2.013 0.0 2.013 0.0 64 1.00 1.00
- subtotal 232.559 2.5 232.519 2.5 1.00 1.00
Partitioning of forstr
- forstr 230.375 2.4 230.335 2.4 64 1.00 1.00
- forstr(forstrnps) 101.562 1.1 101.544 1.1 64 1.00 1.00
- forstr(forces) 5.668 0.1 5.667 0.1 64 1.00 1.00
- forstr(stress) 121.784 1.3 121.762 1.3 64 1.00 1.00
- subtotal 230.374 2.4 230.334 2.4 1.00 1.00
Partitioning of forstrnps
- forstrnps 101.561 1.1 101.544 1.1 64 1.00 1.00
- forstrnps(bef.loop band) 11.453 0.1 11.451 0.1 64 1.00 1.00
- forstrnps(nonlop+prep_ba 85.090 0.9 85.075 0.9 640 1.00 1.00
- forstrnps(kinetic contr) 2.543 0.0 2.543 0.0 640 1.00 1.00
- subtotal 101.561 1.1 101.544 1.1 1.00 1.00
Partitioning of outscfcv
- outscfcv 3.097 0.0 3.106 0.0 64 1.00 1.00
- outscfcv(pawprt) 2.577 0.0 2.578 0.0 64 1.00 1.00
- subtotal 3.096 0.0 3.105 0.0 1.00 1.00
Partitioning of lobpcgwf2 core engine
- lobpcgwf2 7569.825 80.4 7568.753 80.3 768 1.00 1.00
- lobpcg_init 2.913 0.0 2.917 0.0 768 1.00 1.00
- lobpcg_run 7566.884 80.3 7565.812 80.3 768 1.00 1.00
- lobpcg_orthoWrtPrev 302.615 3.2 302.563 3.2 34560 1.00 1.00
- lobpcg_Bortho 779.812 8.3 779.735 8.3 39168 1.00 1.00
- lobpcg_RayleighRitz 3237.122 34.4 3236.716 34.3 39168 1.00 1.00
- lobpcg_maxResidu 58.295 0.6 58.326 0.6 69120 1.00 1.00
- lobpcg_run@getAX_BX 3149.755 33.4 3149.239 33.4 38400 1.00 1.00
- lobpcg_RayleighRitz@hegv 2268.391 24.1 2268.106 24.1 39168 1.00 1.00
- subtotal 17366.080 184.4 17363.706 184.2 1.00 1.00
Partitioning of low-level xgBlock type
- xgBlock_potrf 40.665 0.4 40.689 0.4 39168 1.00 1.00
- xgBlock_trsm 121.513 1.3 121.566 1.3 117504 1.00 1.00
- xgBlock_gemm 1835.713 19.5 1835.918 19.5 495360 1.00 1.00
- xgBlock_heev 1896.715 20.1 1896.505 20.1 8448 1.00 1.00
- xgBlock_hegvx 371.543 3.9 371.511 3.9 30720 1.00 1.00
- xgBlock_copy 11.401 0.1 11.518 0.1 248064 0.99 0.99
- subtotal 4237.756 45.0 4237.895 45.0 1.00 1.00
Partitioning of nonlop_ylm
- nonlop_ylm 2466.971 26.2 2466.545 26.2 90880 1.00 1.00
- nlo_ylm%opernla 1159.979 12.3 1159.729 12.3 999680 1.00 1.00
- nlo_ylm%opernlb 1272.524 13.5 1272.779 13.5 844800 1.00 1.00
- nlo_ylm%opernlc 24.048 0.3 24.085 0.3 858880 1.00 1.00
- nlo_ylm(other) 10.341 0.1 9.870 0.1 90880 1.05 1.05
- subtotal 2466.971 26.2 2466.545 26.2 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 175.178 1.9 174.755 1.9 1006784 1.00 1.00
-
- forstrnps:synchr 0.001 0.0 0.000 0.0 128 2.63 2.63
- mkrho :MPIrhor 0.006 0.0 0.005 0.0 640 1.01 1.01
- alltoall%back_wf 15.105 0.2 14.974 0.2 88776 1.01 1.01
- alltoall%forw_wf 1.697 0.0 1.610 0.0 76800 1.05 1.05
- subtotal 16.808 0.2 16.589 0.2 1.01 1.01
Additional information
- timana(1) 0.005 0.0 0.005 0.0 64 1.00 1.00
- total timab 13.112 0.1 13.109 0.1 15396420 1.00 1.00
- fourwf 240.047 2.5 240.000 2.5 50376 1.00 1.00
- newocc 1.872 0.0 1.872 0.0 640 1.00 1.00
- nonlop(total) 2467.795 26.2 2467.379 26.2 45440 1.00 1.00
Additional information about PAW segments
- forces:pawatm2ff 2.095 0.0 2.094 0.0 64 1.00 1.00
- stress:pawatm2ff 1.103 0.0 1.103 0.0 64 1.00 1.00
- setvtr:pawatm2ff 9.158 0.1 9.157 0.1 64 1.00 1.00
- pawinit 9.381 0.1 9.379 0.1 128 1.00 1.00
- vtowfk:rhoij 159.705 1.7 159.635 1.7 6400 1.00 1.00
- vtorho:pawmkrhoij 9.627 0.1 9.626 0.1 640 1.00 1.00
- pawmkrho 16.080 0.2 16.077 0.2 640 1.00 1.00
- scfcv_core:mknhat 18.819 0.2 18.819 0.2 640 1.00 1.00
- nhatgrid 0.196 0.0 0.196 0.0 128 1.00 1.00
- pawdenpot 35.667 0.4 35.663 0.4 640 1.00 1.00
- pawdij/symdij 5.917 0.1 5.918 0.1 640 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 227.005 38400 5.912 110592 0.053
- fourwf%(den) 0.000 0
- fourdp 59.665 4800 12.430 55296 0.225
- nonlop(apply) 2237.180 38400 58.260 10914 5.338
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 15.125 704 21.484 55296 0.389
================================================================================
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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
- [7] 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= 147.2 wall= 147.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9421.0 wall= 9429.6
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