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abinit/tests/tutoparal/Refs/tparal_bandpw_03_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 18h59 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_s64/trunk_develop/tests/TestBot_MPI64/tutoparal_tparal_bandpw_03_MPI64/tparal_bandpw_03.abi
- output file -> tparal_bandpw_03_MPI64.abo
- root for input files -> tparal_bandpw_03_MPI64i
- root for output files -> tparal_bandpw_03_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 = 100 nfft = 27648 nkpt = 1
Pmy_natom= 7
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 34.906 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.908 Mbytes ; DEN or POT disk file : 0.213 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 16
- npfft 4
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
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 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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8.1212855363E+00 8.1212855363E+00 8.1212855363E+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: 100, }
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 100.000 100.000
================================================================================
--- !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 -3657.9821801242 -3.658E+03 9.326E-03 3.667E+01
ETOT 2 -3654.6177576617 3.364E+00 1.525E-03 6.963E-01
ETOT 3 -3654.8866790037 -2.689E-01 6.794E-05 6.472E-02
ETOT 4 -3654.9079023202 -2.122E-02 4.335E-05 1.937E-03
ETOT 5 -3654.9081759902 -2.737E-04 2.495E-05 1.968E-04
ETOT 6 -3654.9085264346 -3.504E-04 2.401E-05 2.186E-05
ETOT 7 -3654.9085389934 -1.256E-05 2.400E-05 1.489E-06
ETOT 8 -3654.9085402313 -1.238E-06 2.565E-05 6.815E-07
ETOT 9 -3654.9085401250 1.064E-07 2.737E-05 9.423E-09
ETOT 10 -3654.9085401624 -3.746E-08 2.632E-05 8.003E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90748117E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90748117E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90748117E-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: -3.746E-08, res2: 8.003E-09, residm: 2.632E-05, diffor: null, }
etotal : -3.65490854E+03
entropy : 0.00000000E+00
fermie : 2.81449632E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.90748117E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.90748117E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.90748117E-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
- [ 1.32232134E-19, -6.88620585E-03, -6.88620585E-03, ]
- [ -6.88620585E-03, -7.09291141E-21, -6.88620585E-03, ]
- [ -6.88620585E-03, -6.88620585E-03, -2.17853708E-20, ]
- [ 1.32232134E-19, 4.94320019E-04, -2.17853708E-20, ]
- [ 4.94320019E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ -2.47738160E-04, -2.47738160E-04, -8.74536507E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, 3.73091661E-04, ]
- [ 1.32232134E-19, -6.88620585E-03, 6.88620585E-03, ]
- [ -6.88620585E-03, -7.09291141E-21, 6.88620585E-03, ]
- [ -2.47738160E-04, -2.47738160E-04, 8.74536507E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, -3.73091661E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, 4.94320019E-04, ]
- [ -2.47738160E-04, -8.74536507E-04, -2.47738160E-04, ]
- [ 4.94320019E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ 1.32232134E-19, 3.73091661E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -7.09291141E-21, -2.17853708E-20, ]
- [ 2.07120110E-04, 1.50979219E-04, -2.17853708E-20, ]
- [ 2.07120110E-04, -7.09291141E-21, 1.50979219E-04, ]
- [ 1.32232134E-19, 3.61570978E-04, 3.61570978E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, -4.94320019E-04, ]
- [ -2.47738160E-04, -8.74536507E-04, 2.47738160E-04, ]
- [ 2.07120110E-04, -7.09291141E-21, -1.50979219E-04, ]
- [ 1.32232134E-19, 3.61570978E-04, -3.61570978E-04, ]
- [ 1.32232134E-19, 6.88620585E-03, -6.88620585E-03, ]
- [ -2.47738160E-04, 8.74536507E-04, -2.47738160E-04, ]
- [ -6.88620585E-03, 6.88620585E-03, -2.17853708E-20, ]
- [ 1.32232134E-19, -3.73091661E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -4.94320019E-04, -2.17853708E-20, ]
- [ 2.07120110E-04, -1.50979219E-04, -2.17853708E-20, ]
- [ -2.47738160E-04, 2.47738160E-04, -8.74536507E-04, ]
- [ 1.32232134E-19, -3.61570978E-04, 3.61570978E-04, ]
- [ 1.32232134E-19, 6.88620585E-03, 6.88620585E-03, ]
- [ -2.47738160E-04, 8.74536507E-04, 2.47738160E-04, ]
- [ -2.47738160E-04, 2.47738160E-04, 8.74536507E-04, ]
- [ 1.32232134E-19, -3.61570978E-04, -3.61570978E-04, ]
- [ -8.74536507E-04, -2.47738160E-04, -2.47738160E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, 4.94320019E-04, ]
- [ 1.32232134E-19, 4.94320019E-04, -2.17853708E-20, ]
- [ 3.73091661E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ 1.50979219E-04, 2.07120110E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -7.09291141E-21, -2.17853708E-20, ]
- [ 1.32232134E-19, 2.07120110E-04, 1.50979219E-04, ]
- [ 3.61570978E-04, -7.09291141E-21, 3.61570978E-04, ]
- [ -8.74536507E-04, -2.47738160E-04, 2.47738160E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, -4.94320019E-04, ]
- [ 1.32232134E-19, 2.07120110E-04, -1.50979219E-04, ]
- [ 3.61570978E-04, -7.09291141E-21, -3.61570978E-04, ]
- [ 1.50979219E-04, -7.09291141E-21, 2.07120110E-04, ]
- [ 1.32232134E-19, 1.50979219E-04, 2.07120110E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, -2.17853708E-20, ]
- [ 3.61570978E-04, 3.61570978E-04, -2.17853708E-20, ]
- [ 1.51183939E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ 1.32232134E-19, 1.51183939E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -7.09291141E-21, 1.51183939E-04, ]
- [ 2.94163827E-04, 2.94163827E-04, 2.94163827E-04, ]
- [ 1.50979219E-04, -7.09291141E-21, -2.07120110E-04, ]
- [ 1.32232134E-19, 1.50979219E-04, -2.07120110E-04, ]
- [ 1.32232134E-19, -7.09291141E-21, -1.51183939E-04, ]
- [ 2.94163827E-04, 2.94163827E-04, -2.94163827E-04, ]
- [ -8.74536507E-04, 2.47738160E-04, -2.47738160E-04, ]
- [ 1.32232134E-19, -1.50979219E-04, 2.07120110E-04, ]
- [ 1.32232134E-19, -4.94320019E-04, -2.17853708E-20, ]
- [ 3.61570978E-04, -3.61570978E-04, -2.17853708E-20, ]
- [ 1.50979219E-04, -2.07120110E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -1.51183939E-04, -2.17853708E-20, ]
- [ 1.32232134E-19, -2.07120110E-04, 1.50979219E-04, ]
- [ 2.94163827E-04, -2.94163827E-04, 2.94163827E-04, ]
- [ -8.74536507E-04, 2.47738160E-04, 2.47738160E-04, ]
- [ 1.32232134E-19, -1.50979219E-04, -2.07120110E-04, ]
- [ 1.32232134E-19, -2.07120110E-04, -1.50979219E-04, ]
- [ 2.94163827E-04, -2.94163827E-04, -2.94163827E-04, ]
- [ 8.74536507E-04, -2.47738160E-04, -2.47738160E-04, ]
- [ 6.88620585E-03, -7.09291141E-21, -6.88620585E-03, ]
- [ 6.88620585E-03, -6.88620585E-03, -2.17853708E-20, ]
- [ -3.73091661E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ -1.50979219E-04, 2.07120110E-04, -2.17853708E-20, ]
- [ -4.94320019E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ 2.47738160E-04, -2.47738160E-04, -8.74536507E-04, ]
- [ -3.61570978E-04, -7.09291141E-21, 3.61570978E-04, ]
- [ 8.74536507E-04, -2.47738160E-04, 2.47738160E-04, ]
- [ 6.88620585E-03, -7.09291141E-21, 6.88620585E-03, ]
- [ 2.47738160E-04, -2.47738160E-04, 8.74536507E-04, ]
- [ -3.61570978E-04, -7.09291141E-21, -3.61570978E-04, ]
- [ -1.50979219E-04, -7.09291141E-21, 2.07120110E-04, ]
- [ 2.47738160E-04, -8.74536507E-04, -2.47738160E-04, ]
- [ -4.94320019E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ -3.61570978E-04, 3.61570978E-04, -2.17853708E-20, ]
- [ -1.51183939E-04, -7.09291141E-21, -2.17853708E-20, ]
- [ -2.07120110E-04, 1.50979219E-04, -2.17853708E-20, ]
- [ -2.07120110E-04, -7.09291141E-21, 1.50979219E-04, ]
- [ -2.94163827E-04, 2.94163827E-04, 2.94163827E-04, ]
- [ -1.50979219E-04, -7.09291141E-21, -2.07120110E-04, ]
- [ 2.47738160E-04, -8.74536507E-04, 2.47738160E-04, ]
- [ -2.07120110E-04, -7.09291141E-21, -1.50979219E-04, ]
- [ -2.94163827E-04, 2.94163827E-04, -2.94163827E-04, ]
- [ 8.74536507E-04, 2.47738160E-04, -2.47738160E-04, ]
- [ 2.47738160E-04, 8.74536507E-04, -2.47738160E-04, ]
- [ 6.88620585E-03, 6.88620585E-03, -2.17853708E-20, ]
- [ -3.61570978E-04, -3.61570978E-04, -2.17853708E-20, ]
- [ -1.50979219E-04, -2.07120110E-04, -2.17853708E-20, ]
- [ -2.07120110E-04, -1.50979219E-04, -2.17853708E-20, ]
- [ 2.47738160E-04, 2.47738160E-04, -8.74536507E-04, ]
- [ -2.94163827E-04, -2.94163827E-04, 2.94163827E-04, ]
- [ 8.74536507E-04, 2.47738160E-04, 2.47738160E-04, ]
- [ 2.47738160E-04, 8.74536507E-04, 2.47738160E-04, ]
- [ 2.47738160E-04, 2.47738160E-04, 8.74536507E-04, ]
- [ -2.94163827E-04, -2.94163827E-04, -2.94163827E-04, ]
force_length_stats: {min: 1.34202269E-19, max: 9.73856571E-03, mean: 1.54125518E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.53078099
2 2.50000 9.53078099
3 2.50000 9.53078099
4 2.50000 9.64909191
5 2.50000 9.64909191
6 2.50000 9.58717847
7 2.50000 9.61812249
8 2.50000 9.53078099
9 2.50000 9.53078099
10 2.50000 9.58717847
11 2.50000 9.61812249
12 2.50000 9.64909191
13 2.50000 9.58717847
14 2.50000 9.64909191
15 2.50000 9.61812249
16 2.50000 9.65012526
17 2.50000 9.63544927
18 2.50000 9.63544927
19 2.50000 9.64768961
20 2.50000 9.64909191
21 2.50000 9.58717847
22 2.50000 9.63544927
23 2.50000 9.64768961
24 2.50000 9.53078099
25 2.50000 9.58717847
26 2.50000 9.53078099
27 2.50000 9.61812249
28 2.50000 9.64909191
29 2.50000 9.63544927
30 2.50000 9.58717847
31 2.50000 9.64768961
32 2.50000 9.53078099
33 2.50000 9.58717847
34 2.50000 9.58717847
35 2.50000 9.64768961
36 2.50000 9.58717847
37 2.50000 9.64909191
38 2.50000 9.64909191
39 2.50000 9.61812249
40 2.50000 9.63544927
41 2.50000 9.65012526
42 2.50000 9.63544927
43 2.50000 9.64768961
44 2.50000 9.58717847
45 2.50000 9.64909191
46 2.50000 9.63544927
47 2.50000 9.64768961
48 2.50000 9.63544927
49 2.50000 9.63544927
50 2.50000 9.65012526
51 2.50000 9.64768961
52 2.50000 9.64576310
53 2.50000 9.64576310
54 2.50000 9.64576310
55 2.50000 9.62736578
56 2.50000 9.63544927
57 2.50000 9.63544927
58 2.50000 9.64576310
59 2.50000 9.62736578
60 2.50000 9.58717847
61 2.50000 9.63544927
62 2.50000 9.64909191
63 2.50000 9.64768961
64 2.50000 9.63544927
65 2.50000 9.64576310
66 2.50000 9.63544927
67 2.50000 9.62736578
68 2.50000 9.58717847
69 2.50000 9.63544927
70 2.50000 9.63544927
71 2.50000 9.62736578
72 2.50000 9.58717847
73 2.50000 9.53078099
74 2.50000 9.53078099
75 2.50000 9.61812249
76 2.50000 9.63544927
77 2.50000 9.64909191
78 2.50000 9.58717847
79 2.50000 9.64768961
80 2.50000 9.58717847
81 2.50000 9.53078099
82 2.50000 9.58717847
83 2.50000 9.64768961
84 2.50000 9.63544927
85 2.50000 9.58717847
86 2.50000 9.64909191
87 2.50000 9.64768961
88 2.50000 9.64576310
89 2.50000 9.63544927
90 2.50000 9.63544927
91 2.50000 9.62736578
92 2.50000 9.63544927
93 2.50000 9.58717847
94 2.50000 9.63544927
95 2.50000 9.62736578
96 2.50000 9.58717847
97 2.50000 9.58717847
98 2.50000 9.53078099
99 2.50000 9.64768961
100 2.50000 9.63544927
101 2.50000 9.63544927
102 2.50000 9.58717847
103 2.50000 9.62736578
104 2.50000 9.58717847
105 2.50000 9.58717847
106 2.50000 9.58717847
107 2.50000 9.62736578
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 457.055630159895031
Compensation charge over fft grid = 456.962930459300708
==== 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 10.66355 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 -0.00001 ...
-0.00001 0.00001 0.00001 -0.66206 0.00001 -0.00006 10.66355 -0.00006 -0.00001 -0.00004 -0.00003 -0.00004 ...
-0.00001 0.00001 0.00001 0.00001 -0.66206 -0.00006 -0.00006 10.66355 -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 0.03113 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 ...
0.03113 -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 0.00064 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 0.00064 -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= 99.683E-09; max= 26.320E-06
reduced coordinates (array xred) for 107 atoms
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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
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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
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0.165969123860 0.834030876140 0.332135680110
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0.332916578170 0.500000000000 0.833503768060
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0.500000000000 0.500000000000 0.666838835800
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0.332135680110 0.834030876140 0.165969123860
0.500000000000 0.667083421830 0.166496231940
0.500000000000 0.833584933110 0.000000000000
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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
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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 0.158451596714 0.158451596714
2 0.158451596714 0.000000000000 0.158451596714
3 0.158451596714 0.158451596714 0.000000000000
4 0.000000000000 -0.011374303646 0.000000000000
5 -0.011374303646 0.000000000000 0.000000000000
6 0.005700455057 0.005700455057 0.020123085029
7 0.000000000000 0.000000000000 -0.008584839122
8 0.000000000000 0.158451596714 -0.158451596714
9 0.158451596714 0.000000000000 -0.158451596714
10 0.005700455057 0.005700455057 -0.020123085029
11 0.000000000000 0.000000000000 0.008584839122
12 0.000000000000 0.000000000000 -0.011374303646
13 0.005700455057 0.020123085029 0.005700455057
14 -0.011374303646 0.000000000000 0.000000000000
15 0.000000000000 -0.008584839122 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 -0.004765833735 -0.003474031827 0.000000000000
18 -0.004765833735 0.000000000000 -0.003474031827
19 0.000000000000 -0.008319748193 -0.008319748193
20 0.000000000000 0.000000000000 0.011374303646
21 0.005700455057 0.020123085029 -0.005700455057
22 -0.004765833735 0.000000000000 0.003474031827
23 0.000000000000 -0.008319748193 0.008319748193
24 0.000000000000 -0.158451596714 0.158451596714
25 0.005700455057 -0.020123085029 0.005700455057
26 0.158451596714 -0.158451596714 0.000000000000
27 0.000000000000 0.008584839122 0.000000000000
28 0.000000000000 0.011374303646 0.000000000000
29 -0.004765833735 0.003474031827 0.000000000000
30 0.005700455057 -0.005700455057 0.020123085029
31 0.000000000000 0.008319748193 -0.008319748193
32 0.000000000000 -0.158451596714 -0.158451596714
33 0.005700455057 -0.020123085029 -0.005700455057
34 0.005700455057 -0.005700455057 -0.020123085029
35 0.000000000000 0.008319748193 0.008319748193
36 0.020123085029 0.005700455057 0.005700455057
37 0.000000000000 0.000000000000 -0.011374303646
38 0.000000000000 -0.011374303646 0.000000000000
39 -0.008584839122 0.000000000000 0.000000000000
40 -0.003474031827 -0.004765833735 0.000000000000
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48 -0.003474031827 0.000000000000 -0.004765833735
49 0.000000000000 -0.003474031827 -0.004765833735
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57 0.000000000000 -0.003474031827 0.004765833735
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60 0.020123085029 -0.005700455057 0.005700455057
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62 0.000000000000 0.011374303646 0.000000000000
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64 -0.003474031827 0.004765833735 0.000000000000
65 0.000000000000 0.003478742440 0.000000000000
66 0.000000000000 0.004765833735 -0.003474031827
67 -0.006768709665 0.006768709665 -0.006768709665
68 0.020123085029 -0.005700455057 -0.005700455057
69 0.000000000000 0.003474031827 0.004765833735
70 0.000000000000 0.004765833735 0.003474031827
71 -0.006768709665 0.006768709665 0.006768709665
72 -0.020123085029 0.005700455057 0.005700455057
73 -0.158451596714 0.000000000000 0.158451596714
74 -0.158451596714 0.158451596714 0.000000000000
75 0.008584839122 0.000000000000 0.000000000000
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79 0.008319748193 0.000000000000 -0.008319748193
80 -0.020123085029 0.005700455057 -0.005700455057
81 -0.158451596714 0.000000000000 -0.158451596714
82 -0.005700455057 0.005700455057 -0.020123085029
83 0.008319748193 0.000000000000 0.008319748193
84 0.003474031827 0.000000000000 -0.004765833735
85 -0.005700455057 0.020123085029 0.005700455057
86 0.011374303646 0.000000000000 0.000000000000
87 0.008319748193 -0.008319748193 0.000000000000
88 0.003478742440 0.000000000000 0.000000000000
89 0.004765833735 -0.003474031827 0.000000000000
90 0.004765833735 0.000000000000 -0.003474031827
91 0.006768709665 -0.006768709665 -0.006768709665
92 0.003474031827 0.000000000000 0.004765833735
93 -0.005700455057 0.020123085029 -0.005700455057
94 0.004765833735 0.000000000000 0.003474031827
95 0.006768709665 -0.006768709665 0.006768709665
96 -0.020123085029 -0.005700455057 0.005700455057
97 -0.005700455057 -0.020123085029 0.005700455057
98 -0.158451596714 -0.158451596714 0.000000000000
99 0.008319748193 0.008319748193 0.000000000000
100 0.003474031827 0.004765833735 0.000000000000
101 0.004765833735 0.003474031827 0.000000000000
102 -0.005700455057 -0.005700455057 0.020123085029
103 0.006768709665 0.006768709665 -0.006768709665
104 -0.020123085029 -0.005700455057 -0.005700455057
105 -0.005700455057 -0.020123085029 -0.005700455057
106 -0.005700455057 -0.005700455057 -0.020123085029
107 0.006768709665 0.006768709665 0.006768709665
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
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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
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39 4.04880148939953 0.00000000000000 0.00000000000000
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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
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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 -0.00688620585459 -0.00688620585459
2 -0.00688620585459 -0.00000000000000 -0.00688620585459
3 -0.00688620585459 -0.00688620585459 -0.00000000000000
4 0.00000000000000 0.00049432001938 -0.00000000000000
5 0.00049432001938 -0.00000000000000 -0.00000000000000
6 -0.00024773815981 -0.00024773815981 -0.00087453650711
7 0.00000000000000 -0.00000000000000 0.00037309166110
8 0.00000000000000 -0.00688620585459 0.00688620585459
9 -0.00688620585459 -0.00000000000000 0.00688620585459
10 -0.00024773815981 -0.00024773815981 0.00087453650711
11 0.00000000000000 -0.00000000000000 -0.00037309166110
12 0.00000000000000 -0.00000000000000 0.00049432001938
13 -0.00024773815981 -0.00087453650711 -0.00024773815981
14 0.00049432001938 -0.00000000000000 -0.00000000000000
15 0.00000000000000 0.00037309166110 -0.00000000000000
16 0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.00020712011019 0.00015097921890 -0.00000000000000
18 0.00020712011019 -0.00000000000000 0.00015097921890
19 0.00000000000000 0.00036157097754 0.00036157097754
20 0.00000000000000 -0.00000000000000 -0.00049432001938
21 -0.00024773815981 -0.00087453650711 0.00024773815981
22 0.00020712011019 -0.00000000000000 -0.00015097921890
23 0.00000000000000 0.00036157097754 -0.00036157097754
24 0.00000000000000 0.00688620585459 -0.00688620585459
25 -0.00024773815981 0.00087453650711 -0.00024773815981
26 -0.00688620585459 0.00688620585459 -0.00000000000000
27 0.00000000000000 -0.00037309166110 -0.00000000000000
28 0.00000000000000 -0.00049432001938 -0.00000000000000
29 0.00020712011019 -0.00015097921890 -0.00000000000000
30 -0.00024773815981 0.00024773815981 -0.00087453650711
31 0.00000000000000 -0.00036157097754 0.00036157097754
32 0.00000000000000 0.00688620585459 0.00688620585459
33 -0.00024773815981 0.00087453650711 0.00024773815981
34 -0.00024773815981 0.00024773815981 0.00087453650711
35 0.00000000000000 -0.00036157097754 -0.00036157097754
36 -0.00087453650711 -0.00024773815981 -0.00024773815981
37 0.00000000000000 -0.00000000000000 0.00049432001938
38 0.00000000000000 0.00049432001938 -0.00000000000000
39 0.00037309166110 -0.00000000000000 -0.00000000000000
40 0.00015097921890 0.00020712011019 -0.00000000000000
41 0.00000000000000 -0.00000000000000 -0.00000000000000
42 0.00000000000000 0.00020712011019 0.00015097921890
43 0.00036157097754 -0.00000000000000 0.00036157097754
44 -0.00087453650711 -0.00024773815981 0.00024773815981
45 0.00000000000000 -0.00000000000000 -0.00049432001938
46 0.00000000000000 0.00020712011019 -0.00015097921890
47 0.00036157097754 -0.00000000000000 -0.00036157097754
48 0.00015097921890 -0.00000000000000 0.00020712011019
49 0.00000000000000 0.00015097921890 0.00020712011019
50 0.00000000000000 -0.00000000000000 -0.00000000000000
51 0.00036157097754 0.00036157097754 -0.00000000000000
52 0.00015118393916 -0.00000000000000 -0.00000000000000
53 0.00000000000000 0.00015118393916 -0.00000000000000
54 0.00000000000000 -0.00000000000000 0.00015118393916
55 0.00029416382724 0.00029416382724 0.00029416382724
56 0.00015097921890 -0.00000000000000 -0.00020712011019
57 0.00000000000000 0.00015097921890 -0.00020712011019
58 0.00000000000000 -0.00000000000000 -0.00015118393916
59 0.00029416382724 0.00029416382724 -0.00029416382724
60 -0.00087453650711 0.00024773815981 -0.00024773815981
61 0.00000000000000 -0.00015097921890 0.00020712011019
62 0.00000000000000 -0.00049432001938 -0.00000000000000
63 0.00036157097754 -0.00036157097754 -0.00000000000000
64 0.00015097921890 -0.00020712011019 -0.00000000000000
65 0.00000000000000 -0.00015118393916 -0.00000000000000
66 0.00000000000000 -0.00020712011019 0.00015097921890
67 0.00029416382724 -0.00029416382724 0.00029416382724
68 -0.00087453650711 0.00024773815981 0.00024773815981
69 0.00000000000000 -0.00015097921890 -0.00020712011019
70 0.00000000000000 -0.00020712011019 -0.00015097921890
71 0.00029416382724 -0.00029416382724 -0.00029416382724
72 0.00087453650711 -0.00024773815981 -0.00024773815981
73 0.00688620585459 -0.00000000000000 -0.00688620585459
74 0.00688620585459 -0.00688620585459 -0.00000000000000
75 -0.00037309166110 -0.00000000000000 -0.00000000000000
76 -0.00015097921890 0.00020712011019 -0.00000000000000
77 -0.00049432001938 -0.00000000000000 -0.00000000000000
78 0.00024773815981 -0.00024773815981 -0.00087453650711
79 -0.00036157097754 -0.00000000000000 0.00036157097754
80 0.00087453650711 -0.00024773815981 0.00024773815981
81 0.00688620585459 -0.00000000000000 0.00688620585459
82 0.00024773815981 -0.00024773815981 0.00087453650711
83 -0.00036157097754 -0.00000000000000 -0.00036157097754
84 -0.00015097921890 -0.00000000000000 0.00020712011019
85 0.00024773815981 -0.00087453650711 -0.00024773815981
86 -0.00049432001938 -0.00000000000000 -0.00000000000000
87 -0.00036157097754 0.00036157097754 -0.00000000000000
88 -0.00015118393916 -0.00000000000000 -0.00000000000000
89 -0.00020712011019 0.00015097921890 -0.00000000000000
90 -0.00020712011019 -0.00000000000000 0.00015097921890
91 -0.00029416382724 0.00029416382724 0.00029416382724
92 -0.00015097921890 -0.00000000000000 -0.00020712011019
93 0.00024773815981 -0.00087453650711 0.00024773815981
94 -0.00020712011019 -0.00000000000000 -0.00015097921890
95 -0.00029416382724 0.00029416382724 -0.00029416382724
96 0.00087453650711 0.00024773815981 -0.00024773815981
97 0.00024773815981 0.00087453650711 -0.00024773815981
98 0.00688620585459 0.00688620585459 -0.00000000000000
99 -0.00036157097754 -0.00036157097754 -0.00000000000000
100 -0.00015097921890 -0.00020712011019 -0.00000000000000
101 -0.00020712011019 -0.00015097921890 -0.00000000000000
102 0.00024773815981 0.00024773815981 -0.00087453650711
103 -0.00029416382724 -0.00029416382724 0.00029416382724
104 0.00087453650711 0.00024773815981 0.00024773815981
105 0.00024773815981 0.00087453650711 0.00024773815981
106 0.00024773815981 0.00024773815981 0.00087453650711
107 -0.00029416382724 -0.00029416382724 -0.00029416382724
frms,max,avg= 1.9092112E-03 6.8862059E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.35410291260962 -0.35410291260962
2 -0.35410291260962 -0.00000000000000 -0.35410291260962
3 -0.35410291260962 -0.35410291260962 -0.00000000000000
4 0.00000000000000 0.02541895527365 -0.00000000000000
5 0.02541895527365 -0.00000000000000 -0.00000000000000
6 -0.01273920730912 -0.01273920730912 -0.04497047153269
7 0.00000000000000 -0.00000000000000 0.01918514297343
8 0.00000000000000 -0.35410291260962 0.35410291260962
9 -0.35410291260962 -0.00000000000000 0.35410291260962
10 -0.01273920730912 -0.01273920730912 0.04497047153269
11 0.00000000000000 -0.00000000000000 -0.01918514297343
12 0.00000000000000 -0.00000000000000 0.02541895527365
13 -0.01273920730912 -0.04497047153269 -0.01273920730912
14 0.02541895527365 -0.00000000000000 -0.00000000000000
15 0.00000000000000 0.01918514297343 -0.00000000000000
16 0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.01065054339440 0.00776366293507 -0.00000000000000
18 0.01065054339440 -0.00000000000000 0.00776366293507
19 0.00000000000000 0.01859272565561 0.01859272565561
20 0.00000000000000 -0.00000000000000 -0.02541895527365
21 -0.01273920730912 -0.04497047153269 0.01273920730912
22 0.01065054339440 -0.00000000000000 -0.00776366293507
23 0.00000000000000 0.01859272565561 -0.01859272565561
24 0.00000000000000 0.35410291260962 -0.35410291260962
25 -0.01273920730912 0.04497047153269 -0.01273920730912
26 -0.35410291260962 0.35410291260962 -0.00000000000000
27 0.00000000000000 -0.01918514297343 -0.00000000000000
28 0.00000000000000 -0.02541895527365 -0.00000000000000
29 0.01065054339440 -0.00776366293507 -0.00000000000000
30 -0.01273920730912 0.01273920730912 -0.04497047153269
31 0.00000000000000 -0.01859272565561 0.01859272565561
32 0.00000000000000 0.35410291260962 0.35410291260962
33 -0.01273920730912 0.04497047153269 0.01273920730912
34 -0.01273920730912 0.01273920730912 0.04497047153269
35 0.00000000000000 -0.01859272565561 -0.01859272565561
36 -0.04497047153269 -0.01273920730912 -0.01273920730912
37 0.00000000000000 -0.00000000000000 0.02541895527365
38 0.00000000000000 0.02541895527365 -0.00000000000000
39 0.01918514297343 -0.00000000000000 -0.00000000000000
40 0.00776366293507 0.01065054339440 -0.00000000000000
41 0.00000000000000 -0.00000000000000 -0.00000000000000
42 0.00000000000000 0.01065054339440 0.00776366293507
43 0.01859272565561 -0.00000000000000 0.01859272565561
44 -0.04497047153269 -0.01273920730912 0.01273920730912
45 0.00000000000000 -0.00000000000000 -0.02541895527365
46 0.00000000000000 0.01065054339440 -0.00776366293507
47 0.01859272565561 -0.00000000000000 -0.01859272565561
48 0.00776366293507 -0.00000000000000 0.01065054339440
49 0.00000000000000 0.00776366293507 0.01065054339440
50 0.00000000000000 -0.00000000000000 -0.00000000000000
51 0.01859272565561 0.01859272565561 -0.00000000000000
52 0.00777419007290 -0.00000000000000 -0.00000000000000
53 0.00000000000000 0.00777419007290 -0.00000000000000
54 0.00000000000000 -0.00000000000000 0.00777419007290
55 0.01512651091303 0.01512651091303 0.01512651091303
56 0.00776366293507 -0.00000000000000 -0.01065054339440
57 0.00000000000000 0.00776366293507 -0.01065054339440
58 0.00000000000000 -0.00000000000000 -0.00777419007290
59 0.01512651091303 0.01512651091303 -0.01512651091303
60 -0.04497047153269 0.01273920730912 -0.01273920730912
61 0.00000000000000 -0.00776366293507 0.01065054339440
62 0.00000000000000 -0.02541895527365 -0.00000000000000
63 0.01859272565561 -0.01859272565561 -0.00000000000000
64 0.00776366293507 -0.01065054339440 -0.00000000000000
65 0.00000000000000 -0.00777419007290 -0.00000000000000
66 0.00000000000000 -0.01065054339440 0.00776366293507
67 0.01512651091303 -0.01512651091303 0.01512651091303
68 -0.04497047153269 0.01273920730912 0.01273920730912
69 0.00000000000000 -0.00776366293507 -0.01065054339440
70 0.00000000000000 -0.01065054339440 -0.00776366293507
71 0.01512651091303 -0.01512651091303 -0.01512651091303
72 0.04497047153269 -0.01273920730912 -0.01273920730912
73 0.35410291260962 -0.00000000000000 -0.35410291260962
74 0.35410291260962 -0.35410291260962 -0.00000000000000
75 -0.01918514297343 -0.00000000000000 -0.00000000000000
76 -0.00776366293507 0.01065054339440 -0.00000000000000
77 -0.02541895527365 -0.00000000000000 -0.00000000000000
78 0.01273920730912 -0.01273920730912 -0.04497047153269
79 -0.01859272565561 -0.00000000000000 0.01859272565561
80 0.04497047153269 -0.01273920730912 0.01273920730912
81 0.35410291260962 -0.00000000000000 0.35410291260962
82 0.01273920730912 -0.01273920730912 0.04497047153269
83 -0.01859272565561 -0.00000000000000 -0.01859272565561
84 -0.00776366293507 -0.00000000000000 0.01065054339440
85 0.01273920730912 -0.04497047153269 -0.01273920730912
86 -0.02541895527365 -0.00000000000000 -0.00000000000000
87 -0.01859272565561 0.01859272565561 -0.00000000000000
88 -0.00777419007290 -0.00000000000000 -0.00000000000000
89 -0.01065054339440 0.00776366293507 -0.00000000000000
90 -0.01065054339440 -0.00000000000000 0.00776366293507
91 -0.01512651091303 0.01512651091303 0.01512651091303
92 -0.00776366293507 -0.00000000000000 -0.01065054339440
93 0.01273920730912 -0.04497047153269 0.01273920730912
94 -0.01065054339440 -0.00000000000000 -0.00776366293507
95 -0.01512651091303 0.01512651091303 -0.01512651091303
96 0.04497047153269 0.01273920730912 -0.01273920730912
97 0.01273920730912 0.04497047153269 -0.01273920730912
98 0.35410291260962 0.35410291260962 -0.00000000000000
99 -0.01859272565561 -0.01859272565561 -0.00000000000000
100 -0.00776366293507 -0.01065054339440 -0.00000000000000
101 -0.01065054339440 -0.00776366293507 -0.00000000000000
102 0.01273920730912 0.01273920730912 -0.04497047153269
103 -0.01512651091303 -0.01512651091303 0.01512651091303
104 0.04497047153269 0.01273920730912 0.01273920730912
105 0.01273920730912 0.04497047153269 0.01273920730912
106 0.01273920730912 0.01273920730912 0.04497047153269
107 -0.01512651091303 -0.01512651091303 -0.01512651091303
frms,max,avg= 9.8175577E-02 3.5410291E-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_03_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 0.03039 0.03039 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 0.06292 0.06292 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 0.17596 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 0.41896 0.42063 0.42069 0.42161 0.42427 0.42556
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 1.69974 1.69974 1.67380 1.64727 1.64727
1.64224 1.58090 1.57976 1.57976 1.55917 1.10564 0.81237 0.81237
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 : 8.08915722968784E+02
hartree : 3.75072653376741E+02
xc : -2.91152884576848E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
local_psp : -1.43969168316162E+03
spherical_terms : 3.84203181396285E+02
internal : -3.65488027976985E+03
'-kT*entropy' : -2.81194614502501E-02
total_energy : -3.65490839923130E+03
total_energy_eV : -9.94551154246211E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.21879433522694E+02
Ewald energy : -3.84643798526633E+03
psp_core : 3.54210715493138E+02
xc_dc : -3.21169814208924E+02
spherical_terms : 3.66372297584266E+01
internal : -3.65488042070099E+03
'-kT*entropy' : -2.81194614502501E-02
total_energy_dc : -3.65490854016244E+03
total_energy_dc_eV : -9.94551192595524E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.90748117E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.90748117E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90748117E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1496E+02 GPa]
- sigma(1 1)= 1.14962046E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.14962046E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.14962046E+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 1.3223213412E-19 -6.8862058546E-03 -6.8862058546E-03
-6.8862058546E-03 -7.0929114088E-21 -6.8862058546E-03
-6.8862058546E-03 -6.8862058546E-03 -2.1785370756E-20
1.3223213412E-19 4.9432001938E-04 -2.1785370756E-20
4.9432001938E-04 -7.0929114088E-21 -2.1785370756E-20
-2.4773815981E-04 -2.4773815981E-04 -8.7453650711E-04
1.3223213412E-19 -7.0929114088E-21 3.7309166110E-04
1.3223213412E-19 -6.8862058546E-03 6.8862058546E-03
-6.8862058546E-03 -7.0929114088E-21 6.8862058546E-03
-2.4773815981E-04 -2.4773815981E-04 8.7453650711E-04
1.3223213412E-19 -7.0929114088E-21 -3.7309166110E-04
1.3223213412E-19 -7.0929114088E-21 4.9432001938E-04
-2.4773815981E-04 -8.7453650711E-04 -2.4773815981E-04
4.9432001938E-04 -7.0929114088E-21 -2.1785370756E-20
1.3223213412E-19 3.7309166110E-04 -2.1785370756E-20
1.3223213412E-19 -7.0929114088E-21 -2.1785370756E-20
2.0712011019E-04 1.5097921890E-04 -2.1785370756E-20
2.0712011019E-04 -7.0929114088E-21 1.5097921890E-04
1.3223213412E-19 3.6157097754E-04 3.6157097754E-04
1.3223213412E-19 -7.0929114088E-21 -4.9432001938E-04
-2.4773815981E-04 -8.7453650711E-04 2.4773815981E-04
2.0712011019E-04 -7.0929114088E-21 -1.5097921890E-04
1.3223213412E-19 3.6157097754E-04 -3.6157097754E-04
1.3223213412E-19 6.8862058546E-03 -6.8862058546E-03
-2.4773815981E-04 8.7453650711E-04 -2.4773815981E-04
-6.8862058546E-03 6.8862058546E-03 -2.1785370756E-20
1.3223213412E-19 -3.7309166110E-04 -2.1785370756E-20
1.3223213412E-19 -4.9432001938E-04 -2.1785370756E-20
2.0712011019E-04 -1.5097921890E-04 -2.1785370756E-20
-2.4773815981E-04 2.4773815981E-04 -8.7453650711E-04
1.3223213412E-19 -3.6157097754E-04 3.6157097754E-04
1.3223213412E-19 6.8862058546E-03 6.8862058546E-03
-2.4773815981E-04 8.7453650711E-04 2.4773815981E-04
-2.4773815981E-04 2.4773815981E-04 8.7453650711E-04
1.3223213412E-19 -3.6157097754E-04 -3.6157097754E-04
-8.7453650711E-04 -2.4773815981E-04 -2.4773815981E-04
1.3223213412E-19 -7.0929114088E-21 4.9432001938E-04
1.3223213412E-19 4.9432001938E-04 -2.1785370756E-20
3.7309166110E-04 -7.0929114088E-21 -2.1785370756E-20
1.5097921890E-04 2.0712011019E-04 -2.1785370756E-20
1.3223213412E-19 -7.0929114088E-21 -2.1785370756E-20
1.3223213412E-19 2.0712011019E-04 1.5097921890E-04
3.6157097754E-04 -7.0929114088E-21 3.6157097754E-04
-8.7453650711E-04 -2.4773815981E-04 2.4773815981E-04
1.3223213412E-19 -7.0929114088E-21 -4.9432001938E-04
1.3223213412E-19 2.0712011019E-04 -1.5097921890E-04
3.6157097754E-04 -7.0929114088E-21 -3.6157097754E-04
1.5097921890E-04 -7.0929114088E-21 2.0712011019E-04
1.3223213412E-19 1.5097921890E-04 2.0712011019E-04
1.3223213412E-19 -7.0929114088E-21 -2.1785370756E-20
3.6157097754E-04 3.6157097754E-04 -2.1785370756E-20
1.5118393916E-04 -7.0929114087E-21 -2.1785370755E-20
1.3223213412E-19 1.5118393916E-04 -2.1785370756E-20
1.3223213412E-19 -7.0929114087E-21 1.5118393916E-04
2.9416382724E-04 2.9416382724E-04 2.9416382724E-04
1.5097921890E-04 -7.0929114088E-21 -2.0712011019E-04
1.3223213412E-19 1.5097921890E-04 -2.0712011019E-04
1.3223213412E-19 -7.0929114088E-21 -1.5118393916E-04
2.9416382724E-04 2.9416382724E-04 -2.9416382724E-04
-8.7453650711E-04 2.4773815981E-04 -2.4773815981E-04
1.3223213412E-19 -1.5097921890E-04 2.0712011019E-04
1.3223213412E-19 -4.9432001938E-04 -2.1785370756E-20
3.6157097754E-04 -3.6157097754E-04 -2.1785370756E-20
1.5097921890E-04 -2.0712011019E-04 -2.1785370756E-20
1.3223213412E-19 -1.5118393916E-04 -2.1785370756E-20
1.3223213412E-19 -2.0712011019E-04 1.5097921890E-04
2.9416382724E-04 -2.9416382724E-04 2.9416382724E-04
-8.7453650711E-04 2.4773815981E-04 2.4773815981E-04
1.3223213412E-19 -1.5097921890E-04 -2.0712011019E-04
1.3223213412E-19 -2.0712011019E-04 -1.5097921890E-04
2.9416382724E-04 -2.9416382724E-04 -2.9416382724E-04
8.7453650711E-04 -2.4773815981E-04 -2.4773815981E-04
6.8862058546E-03 -7.0929114088E-21 -6.8862058546E-03
6.8862058546E-03 -6.8862058546E-03 -2.1785370756E-20
-3.7309166110E-04 -7.0929114088E-21 -2.1785370756E-20
-1.5097921890E-04 2.0712011019E-04 -2.1785370756E-20
-4.9432001938E-04 -7.0929114088E-21 -2.1785370756E-20
2.4773815981E-04 -2.4773815981E-04 -8.7453650711E-04
-3.6157097754E-04 -7.0929114088E-21 3.6157097754E-04
8.7453650711E-04 -2.4773815981E-04 2.4773815981E-04
6.8862058546E-03 -7.0929114088E-21 6.8862058546E-03
2.4773815981E-04 -2.4773815981E-04 8.7453650711E-04
-3.6157097754E-04 -7.0929114088E-21 -3.6157097754E-04
-1.5097921890E-04 -7.0929114088E-21 2.0712011019E-04
2.4773815981E-04 -8.7453650711E-04 -2.4773815981E-04
-4.9432001938E-04 -7.0929114088E-21 -2.1785370756E-20
-3.6157097754E-04 3.6157097754E-04 -2.1785370756E-20
-1.5118393916E-04 -7.0929114088E-21 -2.1785370756E-20
-2.0712011019E-04 1.5097921890E-04 -2.1785370756E-20
-2.0712011019E-04 -7.0929114088E-21 1.5097921890E-04
-2.9416382724E-04 2.9416382724E-04 2.9416382724E-04
-1.5097921890E-04 -7.0929114088E-21 -2.0712011019E-04
2.4773815981E-04 -8.7453650711E-04 2.4773815981E-04
-2.0712011019E-04 -7.0929114088E-21 -1.5097921890E-04
-2.9416382724E-04 2.9416382724E-04 -2.9416382724E-04
8.7453650711E-04 2.4773815981E-04 -2.4773815981E-04
2.4773815981E-04 8.7453650711E-04 -2.4773815981E-04
6.8862058546E-03 6.8862058546E-03 -2.1785370756E-20
-3.6157097754E-04 -3.6157097754E-04 -2.1785370756E-20
-1.5097921890E-04 -2.0712011019E-04 -2.1785370756E-20
-2.0712011019E-04 -1.5097921890E-04 -2.1785370756E-20
2.4773815981E-04 2.4773815981E-04 -8.7453650711E-04
-2.9416382724E-04 -2.9416382724E-04 2.9416382724E-04
8.7453650711E-04 2.4773815981E-04 2.4773815981E-04
2.4773815981E-04 8.7453650711E-04 2.4773815981E-04
2.4773815981E-04 2.4773815981E-04 8.7453650711E-04
-2.9416382724E-04 -2.9416382724E-04 -2.9416382724E-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 16
- npfft 4
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
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
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
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
2.000000 1.969679 1.969679 1.699740 1.699740 1.673797
1.647273 1.647273 1.642237 1.580904 1.579761 1.579761
1.559170 1.105641 0.812366 0.812366 0.006852 0.006852
0.002726 0.001669 0.001669 0.000844 0.000000 0.000000
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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
strten 3.9074811677E-03 3.9074811677E-03 3.9074811677E-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
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2.0209010573E+00 8.1321614456E+00 2.0209010573E+00
1.9879254564E+00 1.0188442113E+01 0.0000000000E+00
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2.0209010573E+00 1.0155466512E+01 4.0442061240E+00
0.0000000000E+00 8.1199275028E+00 4.0564400668E+00
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2.0209010573E+00 8.1321614456E+00 1.0155466512E+01
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4.0442061240E+00 2.0209010573E+00 2.0209010573E+00
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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
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6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
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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
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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
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1.0155466512E+01 2.0209010573E+00 4.0442061240E+00
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1.0188442113E+01 1.0188442113E+01 0.0000000000E+00
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1.0155466512E+01 1.0155466512E+01 4.0442061240E+00
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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
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3.8189495400E+00 3.8189495400E+00 7.6424419993E+00
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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
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3.8189495400E+00 7.6424419993E+00 1.9191050460E+01
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3.8189495400E+00 1.9191050460E+01 7.6424419993E+00
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7.6424419993E+00 3.8189495400E+00 3.8189495400E+00
1.1505000000E+01 0.0000000000E+00 3.8292106891E+00
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1.1505000000E+01 1.1505000000E+01 7.6660383882E+00
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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
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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
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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
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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
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1.9191050460E+01 7.6424419993E+00 3.8189495400E+00
1.9180789311E+01 1.1505000000E+01 0.0000000000E+00
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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
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1.5349589536E+01 1.9178921703E+01 1.1505000000E+01
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1.9191050460E+01 1.9191050460E+01 7.6424419993E+00
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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 = 7.5360E-07 sec, Wall time = 7.5342E-07 sec
- Total cpu time (s,m,h): 9015.3 150.26 2.504
- Total wall clock time (s,m,h): 9017.6 150.29 2.505
-
- 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 = 140.9, wall_time = 140.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 35.238 0.4 35.231 0.4 1200 -1.00 1.00 1.00
- vtowfk(contrib) 15.282 0.2 15.279 0.2 10 -1.00 1.00 1.00
- fourwf%(pot) 4.388 0.0 4.387 0.0 1200 -1.00 1.00 1.00
- ewald 3.770 0.0 3.769 0.0 1 -1.00 1.00 1.00
- stress 1.907 0.0 1.906 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
- pspini 0.820 0.0 0.820 0.0 1 -1.00 1.00 1.00
- mkrho/= 0.739 0.0 0.739 0.0 20 -1.00 1.00 1.00
- fourdp 0.665 0.0 0.665 0.0 75 -1.00 1.00 1.00
- pawdenpot 0.633 0.0 0.633 0.0 10 -1.00 1.00 1.00
- invars2 0.252 0.0 0.252 0.0 1 -1.00 1.00 1.00
- pawmkrho 0.159 0.0 0.159 0.0 10 -1.00 1.00 1.00
- timing timab 0.147 0.0 0.147 0.0 14 -1.00 1.00 1.00
- pawdij/symdij 0.146 0.0 0.146 0.0 10 -1.00 1.00 1.00
- prep_bandfft_tabs 0.143 0.0 0.143 0.0 2 -1.00 1.00 1.00
- vtorho:pawmkrhoij 0.136 0.0 0.136 0.0 10 -1.00 1.00 1.00
- pawinit 0.133 0.0 0.133 0.0 2 -1.00 1.00 1.00
- abinit(2) 0.123 0.0 0.123 0.0 1 -1.00 1.00 1.00
- xc:pot/=fourdp 0.117 0.0 0.117 0.0 11 -1.00 1.00 1.00
- pawmkrho:symrhoij 0.074 0.0 0.074 0.0 10 -1.00 1.00 1.00
- symrhg(no FFT) 0.073 0.0 0.073 0.0 10 -1.00 1.00 1.00
- forces 0.035 0.0 0.035 0.0 1 -1.00 1.00 1.00
- getghc-other 0.031 0.0 0.032 0.0 -1 -1.00 0.99 0.99
- setsym 0.012 0.0 0.012 0.0 1 -1.00 1.00 1.00
- others (114) 0.019 0.0 0.019 0.0 -1 -1.00 1.00 1.00
-<END_TIMER>
-
- subtotal 66.939 0.7 66.926 0.7 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 = 9015.3, wall_time = 9017.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- nonlop(apply) 2369.886 26.3 2369.491 26.3 76800 -1.00 1.00 1.00
- vtowfk(contrib) 893.422 9.9 893.270 9.9 640 -1.00 1.00 1.00
- fourwf%(pot) 313.008 3.5 312.950 3.5 76800 -1.00 1.00 1.00
- ewald 249.189 2.8 249.145 2.8 64 -1.00 1.00 1.00
- stress 121.779 1.4 121.757 1.4 64 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 121.073 1.3 121.051 1.3 64 -1.00 1.00 1.00
- pspini 52.521 0.6 52.513 0.6 64 -1.00 1.00 1.00
- mkrho/= 46.786 0.5 46.779 0.5 1280 -1.00 1.00 1.00
- pawdenpot 38.849 0.4 38.842 0.4 640 -1.00 1.00 1.00
- fourdp 37.507 0.4 37.501 0.4 4800 -1.00 1.00 1.00
- invars2 21.293 0.2 21.290 0.2 64 -1.00 1.00 1.00
- pawmkrho 10.852 0.1 10.850 0.1 640 -1.00 1.00 1.00
- pawdij/symdij 9.944 0.1 9.945 0.1 640 -1.00 1.00 1.00
- pawinit 9.644 0.1 9.643 0.1 128 -1.00 1.00 1.00
- abinit(2) 9.161 0.1 9.159 0.1 64 -1.00 1.00 1.00
- timing timab 8.607 0.1 8.606 0.1 872 -1.00 1.00 1.00
- prep_bandfft_tabs 8.340 0.1 8.339 0.1 128 -1.00 1.00 1.00
- xc:pot/=fourdp 7.705 0.1 7.704 0.1 704 -1.00 1.00 1.00
- vtorho:pawmkrhoij 6.882 0.1 6.882 0.1 640 -1.00 1.00 1.00
- symrhg(no FFT) 5.520 0.1 5.520 0.1 640 -1.00 1.00 1.00
- pawmkrho:symrhoij 4.555 0.1 4.555 0.1 640 -1.00 1.00 1.00
- forces 2.079 0.0 2.079 0.0 64 -1.00 1.00 1.00
- getghc-other 1.971 0.0 1.968 0.0 -64 -1.00 1.00 1.00
- scfcv-scprqt 0.894 0.0 0.894 0.0 640 -1.00 1.00 1.00
- setsym 0.807 0.0 0.807 0.0 64 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.516 0.0 0.516 0.0 -64 -1.00 1.00 1.00
- kpgsph 0.183 0.0 0.183 0.0 128 -1.00 1.00 1.00
- nhatgrid 0.177 0.0 0.177 0.0 128 -1.00 1.00 1.00
- mkffnl 0.091 0.0 0.091 0.0 128 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.077 0.0 0.077 0.0 -64 -1.00 1.00 1.00
- others (108) 0.007 0.0 0.006 0.0 -1 -1.00 1.21 1.21
-<END_TIMER>
- subtotal 4353.325 48.3 4352.590 48.3 1.00 1.00
Partitioning of abinit
- abinit 9015.314 100.0 9017.567 100.0 64 1.00 1.00
- abinit(1) 3.114 0.0 3.153 0.0 64 0.99 0.99
- abinit(2) 9.161 0.1 9.159 0.1 64 1.00 1.00
- indefo+macroin+invars2m 21.335 0.2 21.331 0.2 64 1.00 1.00
- abinit(4) 46.945 0.5 46.975 0.5 64 1.00 1.00
- abinit(5) 1.855 0.0 1.855 0.0 64 1.00 1.00
- driver 8957.452 99.4 8959.672 99.4 64 1.00 1.00
- timing timab 8.607 0.1 8.606 0.1 872 1.00 1.00
- subtotal 9015.314 100.0 9017.567 100.0 1.00 1.00
Partitioning of driver
- driver 8957.452 99.4 8959.672 99.4 64 1.00 1.00
- (other) 8957.008 99.4 8959.227 99.4 -1 1.00 1.00
- subtotal 8957.452 99.4 8959.672 99.4 1.00 1.00
Partitioning of gstateimg+gstate
- gstateimg 8957.007 99.4 8959.227 99.4 64 1.00 1.00
- gstate(1) 2.203 0.0 2.214 0.0 128 0.99 0.99
- gstate(pspini) 52.521 0.6 52.513 0.6 64 1.00 1.00
- gstate(2) 5.025 0.1 5.024 0.1 64 1.00 1.00
- gstate(init rhor rhog) 5.237 0.1 5.236 0.1 64 1.00 1.00
- gstate(init history) 2.134 0.0 2.134 0.0 64 1.00 1.00
- gstate(...scfcv) 8822.375 97.9 8821.176 97.8 64 1.00 1.00
- gstate(prt gap) 3.332 0.0 3.332 0.0 64 1.00 1.00
- gstate(prtwf) 63.921 0.7 67.338 0.7 64 0.95 0.95
- subtotal 8957.004 99.4 8959.224 99.4 1.00 1.00
Partitioning of scfcv_core
- scfcv_core 8822.350 97.9 8821.151 97.8 64 1.00 1.00
- scfcv_core(iniloop, setv 263.295 2.9 263.248 2.9 640 1.00 1.00
- scfcv_core(loop, PAW) 48.962 0.5 48.954 0.5 640 1.00 1.00
- scfcv_core(vtorho(f)) 8245.368 91.5 8244.176 91.4 640 1.00 1.00
- scfcv_core(mix den - new 14.733 0.2 14.765 0.2 576 1.00 1.00
- scfcv_core(rhotov) 19.357 0.2 19.355 0.2 576 1.00 1.00
- scfcv_core(afterscfloop) 226.733 2.5 226.719 2.5 64 1.00 1.00
- subtotal 8822.350 97.9 8821.151 97.8 1.00 1.00
Partitioning of rhotov
- rhotov 14.039 0.2 14.037 0.2 576 1.00 1.00
- rhotov(rhotoxc) 7.044 0.1 7.043 0.1 576 1.00 1.00
- (other) 6.644 0.1 6.643 0.1 -1 1.00 1.00
- subtotal 14.039 0.2 14.037 0.2 1.00 1.00
Partitioning of vtorho
- vtorho 8245.345 91.5 8244.152 91.4 640 1.00 1.00
- vtorho(bef. spin loop) 7.724 0.1 7.730 0.1 640 1.00 1.00
- vtorho(bef. vtowfk) 4.160 0.0 4.159 0.0 640 1.00 1.00
- vtowfk 8150.575 90.4 8149.397 90.4 640 1.00 1.00
- vtorho(newocc) 2.703 0.0 2.702 0.0 640 1.00 1.00
- vtorho(mkrho 1) 58.286 0.6 58.277 0.6 640 1.00 1.00
- vtorho(mkrho 2) 18.764 0.2 18.762 0.2 640 1.00 1.00
- subtotal 8245.345 91.5 8244.152 91.4 1.00 1.00
Partitioning of vtowfk
- vtowfk 8150.575 90.4 8149.397 90.4 640 1.00 1.00
- vtowfk(2) 7257.146 80.5 7256.121 80.5 -64 1.00 1.00
- prep_nonlop%vtowfk 146.860 1.6 146.836 1.6 12800 1.00 1.00
- vtowfk(3) 746.562 8.3 746.433 8.3 -64 1.00 1.00
- subtotal 8150.575 90.4 8149.397 90.4 1.00 1.00
Partitioning of getghc
- getghc 2684.865 29.8 2684.409 29.8 76800 1.00 1.00
- fourwf%getghc 313.008 3.5 312.950 3.5 76800 1.00 1.00
- nonlop%getghc 2369.886 26.3 2369.491 26.3 76800 1.00 1.00
- getghc-other 1.971 0.0 1.968 0.0 -64 1.00 1.00
- subtotal 2684.865 29.8 2684.409 29.8 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 337.662 3.7 337.606 3.7 100756 1.00 1.00
- fourwf%getghc 313.008 3.5 312.950 3.5 76800 1.00 1.00
- fourwf%prep_four 24.654 0.3 24.657 0.3 23956 1.00 1.00
- subtotal 337.662 3.7 337.606 3.7 1.00 1.00
Partitioning of prep_getghc
- prep_getghc 3409.363 37.8 3408.787 37.8 76800 1.00 1.00
- prep_getghc(before if) 3.089 0.0 3.105 0.0 76800 0.99 0.99
- prep_getghc(aft. getghc) 5.472 0.1 5.473 0.1 76800 1.00 1.00
- prep_getghc(alltoall) 713.702 7.9 713.696 7.9 153600 1.00 1.00
- prep_getghc(getghc - 2 ) 2685.247 29.8 2684.801 29.8 76800 1.00 1.00
- subtotal 3409.363 37.8 3408.787 37.8 1.00 1.00
Partitioning of prep_fourwf
- prep_fourwf 31.648 0.4 31.643 0.4 12800 1.00 1.00
- fourwf%prep_four 24.654 0.3 24.657 0.3 23956 1.00 1.00
- alltoall%prep_fo 6.697 0.1 6.699 0.1 12800 1.00 1.00
- subtotal 31.351 0.3 31.355 0.3 1.00 1.00
Partitioning of prep_nonlop
- prep_nonlop 236.820 2.6 236.783 2.6 14016 1.00 1.00
- nonlop%prep_nonl%vtowfk 140.247 1.6 140.223 1.6 12800 1.00 1.00
- nonlop%prep_nonl%forstrn 78.067 0.9 78.054 0.9 1216 1.00 1.00
- prep_nonlop(alltoall) 7.473 0.1 7.477 0.1 14016 1.00 1.00
- (other) 11.032 0.1 11.029 0.1 -1 1.00 1.00
- subtotal 236.820 2.6 236.783 2.6 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 58.280 0.6 58.271 0.6 640 1.00 1.00
- mkrho%vtorho 58.280 0.6 58.271 0.6 640 1.00 1.00
- subtotal 58.280 0.6 58.271 0.6 1.00 1.00
Partitioning of inwffil
- inwffil 0.517 0.0 0.517 0.0 64 1.00 1.00
- subtotal 0.517 0.0 0.517 0.0 1.00 1.00
Partitioning of newkpt
- newkpt 0.517 0.0 0.516 0.0 64 1.00 1.00
- subtotal 0.516 0.0 0.516 0.0 1.00 1.00
Partitioning of newrho
- newrho 14.712 0.2 14.710 0.2 576 1.00 1.00
- fourdp%newrho 2.928 0.0 2.926 0.0 576 1.00 1.00
- subtotal 2.928 0.0 2.926 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 37.507 0.4 37.501 0.4 4800 1.00 1.00
- fourdp%(other) 34.579 0.4 34.574 0.4 4224 1.00 1.00
- fourdp%newrho 2.928 0.0 2.926 0.0 576 1.00 1.00
- subtotal 37.507 0.4 37.501 0.4 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 226.722 2.5 226.683 2.5 64 1.00 1.00
- afterscfloop(forstr) 224.542 2.5 224.503 2.5 64 1.00 1.00
- afterscfloop(final) 2.179 0.0 2.178 0.0 64 1.00 1.00
- subtotal 226.721 2.5 226.683 2.5 1.00 1.00
Partitioning of forstr
- forstr 224.392 2.5 224.354 2.5 64 1.00 1.00
- forstr(forstrnps) 98.805 1.1 98.789 1.1 64 1.00 1.00
- forstr(forces) 3.098 0.0 3.098 0.0 64 1.00 1.00
- forstr(stress) 121.780 1.4 121.758 1.4 64 1.00 1.00
- subtotal 224.391 2.5 224.354 2.5 1.00 1.00
Partitioning of forstrnps
- forstrnps 98.804 1.1 98.788 1.1 64 1.00 1.00
- forstrnps(bef.loop band) 4.976 0.1 4.976 0.1 64 1.00 1.00
- forstrnps(nonlop+prep_ba 90.007 1.0 89.993 1.0 1216 1.00 1.00
- forstrnps(kinetic contr) 2.371 0.0 2.372 0.0 1216 1.00 1.00
- subtotal 98.804 1.1 98.788 1.1 1.00 1.00
Partitioning of outscfcv
- outscfcv 1.703 0.0 1.734 0.0 64 0.98 0.98
- subtotal 1.701 0.0 1.733 0.0 0.98 0.98
Partitioning of lobpcgwf2 core engine
- lobpcgwf2 7257.071 80.5 7256.045 80.5 768 1.00 1.00
- lobpcg_init 2.163 0.0 2.166 0.0 768 1.00 1.00
- lobpcg_run 7254.882 80.5 7253.857 80.4 768 1.00 1.00
- lobpcg_orthoWrtPrev 366.972 4.1 366.923 4.1 72960 1.00 1.00
- lobpcg_Bortho 569.819 6.3 569.772 6.3 77568 1.00 1.00
- lobpcg_RayleighRitz 2853.265 31.6 2852.923 31.6 77568 1.00 1.00
- lobpcg_maxResidu 31.385 0.3 31.400 0.3 138240 1.00 1.00
- lobpcg_run@getAX_BX 3409.782 37.8 3409.229 37.8 76800 1.00 1.00
- lobpcg_RayleighRitz@hegv 2151.309 23.9 2151.058 23.9 77568 1.00 1.00
- subtotal 16639.899 184.6 16637.650 184.5 1.00 1.00
Partitioning of low-level xgBlock type
- xgBlock_potrf 33.018 0.4 33.041 0.4 77568 1.00 1.00
- xgBlock_trsm 76.662 0.9 76.737 0.9 232704 1.00 1.00
- xgBlock_gemm 1483.227 16.5 1483.542 16.5 994560 1.00 1.00
- xgBlock_heev 2001.631 22.2 2001.415 22.2 16128 1.00 1.00
- xgBlock_hegvx 149.476 1.7 149.493 1.7 61440 1.00 1.00
- xgBlock_copy 8.920 0.1 8.989 0.1 493824 0.99 0.99
- subtotal 3720.327 41.3 3720.592 41.3 1.00 1.00
Partitioning of nonlop_ylm
- nonlop_ylm 2587.310 28.7 2586.870 28.7 181632 1.00 1.00
- nlo_ylm%opernla 1249.076 13.9 1248.763 13.8 1997952 1.00 1.00
- nlo_ylm%opernlb 1274.738 14.1 1275.189 14.1 1689600 1.00 1.00
- nlo_ylm%opernlc 47.569 0.5 47.650 0.5 1716352 1.00 1.00
- nlo_ylm(other) 15.778 0.2 15.119 0.2 181632 1.04 1.04
- subtotal 2587.310 28.7 2586.870 28.7 1.00 1.00
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 295.323 3.3 294.856 3.3 2005056 1.00 1.00
-
- forstrnps:synchr 0.001 0.0 0.000 0.0 128 2.70 2.70
- mkrho :MPIrhor 0.003 0.0 0.003 0.0 640 0.98 0.98
- alltoall%back_wf 43.303 0.5 43.162 0.5 177556 1.00 1.00
- alltoall%forw_wf 20.076 0.2 20.001 0.2 153600 1.00 1.00
- subtotal 63.383 0.7 63.166 0.7 1.00 1.00
Additional information
- timana(1) 0.006 0.0 0.006 0.0 64 1.00 1.00
- total timab 17.782 0.2 17.779 0.2 22300373 1.00 1.00
- fourwf 337.662 3.7 337.606 3.7 100756 1.00 1.00
- newocc 2.696 0.0 2.695 0.0 640 1.00 1.00
- nonlop(total) 2588.201 28.7 2587.768 28.7 90816 1.00 1.00
Additional information about PAW segments
- forces:pawatm2ff 1.226 0.0 1.226 0.0 64 1.00 1.00
- stress:pawatm2ff 0.686 0.0 0.686 0.0 64 1.00 1.00
- setvtr:pawatm2ff 12.591 0.1 12.589 0.1 64 1.00 1.00
- pawinit 9.644 0.1 9.643 0.1 128 1.00 1.00
- vtowfk:rhoij 146.893 1.6 146.851 1.6 12800 1.00 1.00
- vtorho:pawmkrhoij 6.882 0.1 6.882 0.1 640 1.00 1.00
- pawmkrho 10.852 0.1 10.850 0.1 640 1.00 1.00
- scfcv_core:mknhat 5.726 0.1 5.726 0.1 640 1.00 1.00
- nhatgrid 0.177 0.0 0.177 0.0 128 1.00 1.00
- pawdenpot 38.849 0.4 38.842 0.4 640 1.00 1.00
- pawdij/symdij 9.944 0.1 9.945 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) 313.008 76800 4.076 55296 0.074
- fourwf%(den) 0.000 0
- fourdp 37.507 4800 7.814 27648 0.283
- nonlop(apply) 2369.886 76800 30.858 10700 2.884
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 7.705 704 10.945 27648 0.396
================================================================================
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= 140.9 wall= 140.9
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9017.8 wall= 9020.0
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