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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 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 : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t76/t76.abi
- output file -> t76.abo
- root for input files -> t76i
- root for output files -> t76o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 4
mpw = 89 nfft = 3375 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.380 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.165 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 14
mpw = 89 nfft = 3375 nkpt = 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.572 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 14
mpw = 89 nfft = 3375 nkpt = 14
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.572 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 41
mpw = 92 nfft = 3375 nkpt = 41
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 6.054 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.729 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.8220000000E+00 6.8220000000E+00 6.8220000000E+00 Bohr
amu 6.35460000E+01
chkprim 0
ecut 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 2
getden4 2
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 0
iatsph3 1
iatsph4 1
iscf1 17
iscf2 17
iscf3 17
iscf4 -2
istwfk1 1 0 0 0
istwfk2 1 0 0 0 0 0 0 0 0 0
0 0 0 0
istwfk3 1 0 0 0 0 0 0 0 0 0
0 0 0 0
istwfk4 1 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 0 0 0 1
0 0 0 0 0 0 0 0 0 0
0
ixc 7
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-02 5.00000000E-02
0.00000000E+00 1.00000000E-01 1.00000000E-01
0.00000000E+00 1.50000000E-01 1.50000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
0.00000000E+00 3.00000000E-01 3.00000000E-01
0.00000000E+00 3.50000000E-01 3.50000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
0.00000000E+00 4.50000000E-01 4.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-02 5.00000000E-01 5.50000000E-01
1.00000000E-01 5.00000000E-01 6.00000000E-01
1.50000000E-01 5.00000000E-01 6.50000000E-01
2.00000000E-01 5.00000000E-01 7.00000000E-01
2.50000000E-01 5.00000000E-01 7.50000000E-01
2.85714286E-01 5.00000000E-01 7.14285714E-01
3.21428571E-01 5.00000000E-01 6.78571429E-01
3.57142857E-01 5.00000000E-01 6.42857143E-01
3.92857143E-01 5.00000000E-01 6.07142857E-01
4.28571429E-01 5.00000000E-01 5.71428571E-01
4.64285714E-01 5.00000000E-01 5.35714286E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
4.28571429E-01 4.28571429E-01 4.28571429E-01
3.57142857E-01 3.57142857E-01 3.57142857E-01
2.85714286E-01 2.85714286E-01 2.85714286E-01
2.14285714E-01 2.14285714E-01 2.14285714E-01
1.42857143E-01 1.42857143E-01 1.42857143E-01
7.14285714E-02 7.14285714E-02 7.14285714E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.40909091E-02 3.40909091E-02 6.81818182E-02
6.81818182E-02 6.81818182E-02 1.36363636E-01
1.02272727E-01 1.02272727E-01 2.04545455E-01
1.36363636E-01 1.36363636E-01 2.72727273E-01
1.70454545E-01 1.70454545E-01 3.40909091E-01
2.04545455E-01 2.04545455E-01 4.09090909E-01
2.38636364E-01 2.38636364E-01 4.77272727E-01
2.72727273E-01 2.72727273E-01 5.45454545E-01
3.06818182E-01 3.06818182E-01 6.13636364E-01
3.40909091E-01 3.40909091E-01 6.81818182E-01
3.75000000E-01 3.75000000E-01 7.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 -5
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen1 1.44716474E+01
kptrlen2 1.44716474E+01
kptrlen3 1.44716474E+01
kptrlen4 3.00000000E+01
kssform1 1
kssform2 1
kssform3 3
kssform4 3
P mkmem1 4
P mkmem2 14
P mkmem3 14
P mkmem4 41
natom 1
natsph3 1
natsph4 1
nband1 30
nband2 30
nband3 30
nband4 30
nbandkss1 0
nbandkss2 0
nbandkss3 2
nbandkss4 2
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 2
ndtset 4
ngfft 15 15 15
ngfftdg 16 16 16
nkpt1 4
nkpt2 14
nkpt3 14
nkpt4 41
nline1 5
nline2 3
nline3 5
nline4 5
nnsclo1 2
nnsclo2 3
nnsclo3 2
nnsclo4 2
nstep 20
nsym1 48
nsym2 1
nsym3 1
nsym4 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
pawecutdg 1.20000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 0
pawfatbnd3 0
pawfatbnd4 1
pawovlp -1.0000000000E+00
pawprtvol 3
plowan_bandi1 0
plowan_bandi2 0
plowan_bandi3 5
plowan_bandi4 5
plowan_bandf1 0
plowan_bandf2 0
plowan_bandf3 10
plowan_bandf4 10
plowan_compute1 0
plowan_compute2 0
plowan_compute3 1
plowan_compute4 1
plowan_natom1 0
plowan_natom2 0
plowan_natom3 1
plowan_natom4 1
plowan_nt1 0
plowan_nt2 0
plowan_nt3 2
plowan_nt4 0
plowan_realspace1 0
plowan_realspace2 0
plowan_realspace3 1
plowan_realspace4 0
plowan_it3 0 0 0 1 0 0
plowan_iatom3 1
plowan_iatom4 1
plowan_nbl3 1
plowan_nbl4 1
plowan_lcalc3 2
plowan_lcalc4 2
plowan_projcalc3 5
plowan_projcalc4 5
prtdos1 0
prtdos2 0
prtdos3 3
prtdos4 0
rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 225
spgroup2 1
spgroup3 1
spgroup4 1
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1
symafm3 1
symafm4 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symrel2 1 0 0 0 1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-10
tsmear 3.67490000E-03 Hartree
typat 1
useylm 1
wtk1 0.03704 0.29630 0.22222 0.44444
wtk2 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407
wtk3 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407
wtk4 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000
znucl 29.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 4, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846
R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846
R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846
Unit cell volume ucvol= 7.9373431E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.497394 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Cu_LDA_abinit
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Cu_LDA_abinit
- Paw atomic data for element Cu - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 29.00000 19.00000 20070404 znucl, zion, pspdat
7 7 2 0 1445 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20631958
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1445 , AA= 0.22070E-03 BB= 0.64004E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1440 , AA= 0.22070E-03 BB= 0.64004E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1676 , AA= 0.22070E-03 BB= 0.64004E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.01847678E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 5, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -197.17766875181 -1.972E+02 1.025E+02 3.486E+01
ETOT 2 -198.06676707898 -8.891E-01 4.099E-02 9.223E+00
ETOT 3 -197.83947027414 2.273E-01 7.549E-03 1.403E+01
ETOT 4 -197.52059300735 3.189E-01 7.149E-05 3.711E+00
ETOT 5 -197.44809963502 7.249E-02 8.209E-05 8.929E-01
ETOT 6 -197.42611743320 2.198E-02 5.564E-07 3.744E-03
ETOT 7 -197.42607344971 4.398E-05 9.351E-09 4.906E-04
ETOT 8 -197.42605753690 1.591E-05 1.353E-10 8.842E-05
ETOT 9 -197.42605590079 1.636E-06 8.626E-10 4.767E-06
ETOT 10 -197.42605583210 6.869E-08 3.206E-10 1.957E-07
ETOT 11 -197.42605582932 2.780E-09 8.317E-11 2.907E-08
At SCF step 11 max residual= 8.32E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.54866924E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.54866924E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.54866924E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.4110000, 3.4110000, 0.0000000, ]
- [ 0.0000000, 3.4110000, 3.4110000, ]
- [ 3.4110000, 0.0000000, 3.4110000, ]
lattice_lengths: [ 4.82388, 4.82388, 4.82388, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.9373431E+01
convergence: {deltae: 2.780E-09, res2: 2.907E-08, residm: 8.317E-11, diffor: null, }
etotal : -1.97426056E+02
entropy : 0.00000000E+00
fermie : 1.36205295E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.54866924E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.54866924E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.54866924E-03, ]
pressure_GPa: -1.3383E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20632 17.92749396
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 14.329454804127934
Compensation charge over fine fft grid = 14.329685499545054
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-3.61165 0.23352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.23352 0.21601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.33596 0.00000 0.00000 0.04838 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16669 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16734 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.99932 -0.00858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00858 1.29317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99827 0.00000 0.00000 -0.04120 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 1.31818 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.97448 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.95202 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.069E-12; max= 83.175E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.822000000000 6.822000000000 6.822000000000 bohr
= 3.610046917001 3.610046917001 3.610046917001 angstroms
prteigrs : about to open file t76o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.13621 Average Vxc (hartree)= -0.55081
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.77543 -2.32171 -2.32171 -2.32171 -0.13064 0.09912 0.09912 0.09912
0.11798 0.11798 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050
1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497
2.89780 2.89780 2.89780 3.19753 3.19753 3.41819
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992
1.98606 1.98606 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
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.31962427156075E+00
hartree : 2.57465927135635E+01
xc : -1.36913857690688E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
local_psp : -6.66720992207698E+01
spherical_terms : -4.06497676071530E+01
internal : -1.97424227535735E+02
'-kT*entropy' : -1.83459720045958E-03
total_energy : -1.97426062132936E+02
total_energy_eV : -5.37223636066752E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.05637137986080E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
xc_dc : -2.14546568829277E+01
spherical_terms : -4.69286586267202E+01
internal : -1.97424221232124E+02
'-kT*entropy' : -1.83459720045958E-03
total_energy_dc : -1.97426055829324E+02
total_energy_dc_eV : -5.37223618913753E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.54866924E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.54866924E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.54866924E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3383E+02 GPa]
- sigma(1 1)= 1.33826447E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.33826447E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.33826447E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 14, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846
R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846
R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846
Unit cell volume ucvol= 7.9373431E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.497394 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 20, nline: 3, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -197.38187340583 -1.974E+02 9.506E-01 3.538E-03
ETOT 2 -197.42670689482 -4.483E-02 6.910E-03 2.244E-02
ETOT 3 -197.42608158214 6.253E-04 6.137E-04 1.058E-03
ETOT 4 -197.42606644970 1.513E-05 1.667E-04 4.438E-04
ETOT 5 -197.42606109249 5.357E-06 6.266E-05 2.205E-04
ETOT 6 -197.42605866910 2.423E-06 1.384E-05 1.190E-04
ETOT 7 -197.42605757293 1.096E-06 5.056E-06 7.311E-05
ETOT 8 -197.42605759104 -1.812E-08 1.097E-06 7.386E-05
ETOT 9 -197.42605724627 3.448E-07 4.132E-07 5.945E-05
ETOT 10 -197.42605582872 1.418E-06 1.052E-07 7.044E-10
ETOT 11 -197.42605582871 1.106E-11 3.044E-08 5.481E-11
ETOT 12 -197.42605582871 -2.842E-14 8.079E-09 4.088E-11
ETOT 13 -197.42605582871 2.558E-13 2.333E-09 2.096E-11
ETOT 14 -197.42605582871 1.421E-13 6.227E-10 2.088E-11
ETOT 15 -197.42605582871 -8.527E-14 1.797E-10 2.358E-11
ETOT 16 -197.42605582871 3.695E-13 9.971E-11 2.006E-14
At SCF step 16 max residual= 9.97E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55055743E-03 sigma(3 2)= 3.52072399E-10
sigma(2 2)= 4.55052797E-03 sigma(3 1)= -6.46069948E-08
sigma(3 3)= 4.55051239E-03 sigma(2 1)= -5.19839963E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.4110000, 3.4110000, 0.0000000, ]
- [ 0.0000000, 3.4110000, 3.4110000, ]
- [ 3.4110000, 0.0000000, 3.4110000, ]
lattice_lengths: [ 4.82388, 4.82388, 4.82388, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.9373431E+01
convergence: {deltae: 3.695E-13, res2: 2.006E-14, residm: 9.971E-11, diffor: null, }
etotal : -1.97426056E+02
entropy : 0.00000000E+00
fermie : 1.36195627E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.55055743E-03, -5.19839963E-08, -6.46069948E-08, ]
- [ -5.19839963E-08, 4.55052797E-03, 3.52072399E-10, ]
- [ -6.46069948E-08, 3.52072399E-10, 4.55051239E-03, ]
pressure_GPa: -1.3388E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20632 17.92752377
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 14.329426767001905
Compensation charge over fine fft grid = 14.329751666335468
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.301E-12; max= 99.707E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1718E-05; max dE/dt= 1.6135E-05; dE/dt below (all hartree)
1 -0.000006890509 -0.000010205495 0.000016134621
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.851E-06 4.871E-06 -1.879E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.466E-04 2.505E-04 -9.663E-05 e/A
length scales= 6.822000000000 6.822000000000 6.822000000000 bohr
= 3.610046917001 3.610046917001 3.610046917001 angstroms
prteigrs : about to open file t76o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.13620 Average Vxc (hartree)= -0.55081
Eigenvalues (hartree) for nkpt= 14 k points:
kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911
0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050
1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497
2.89780 2.89780 2.89780 3.19753 3.19753 3.41819
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992
1.98606 1.98606 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
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 6.31959145201191E+00
hartree : 2.57464895364135E+01
xc : -1.36913700676256E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
local_psp : -6.66719661566337E+01
spherical_terms : -4.06497740936990E+01
internal : -1.97424221253401E+02
'-kT*entropy' : -1.83453984175308E-03
total_energy : -1.97426055793242E+02
total_energy_eV : -5.37223618815570E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.05639074938591E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
xc_dc : -2.14545587695745E+01
spherical_terms : -4.69285631015671E+01
internal : -1.97424221288869E+02
'-kT*entropy' : -1.83453984175308E-03
total_energy_dc : -1.97426055828710E+02
total_energy_dc_eV : -5.37223618912083E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55055743E-03 sigma(3 2)= 3.52072399E-10
sigma(2 2)= 4.55052797E-03 sigma(3 1)= -6.46069948E-08
sigma(3 3)= 4.55051239E-03 sigma(2 1)= -5.19839963E-08
-Cartesian components of stress tensor (GPa) [Pressure= -1.3388E+02 GPa]
- sigma(1 1)= 1.33881999E+02 sigma(3 2)= 1.03583259E-05
- sigma(2 2)= 1.33881133E+02 sigma(3 1)= -1.90080309E-03
- sigma(3 3)= 1.33880674E+02 sigma(2 1)= -1.52942172E-03
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 14, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 89, }
cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846
R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846
R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846
Unit cell volume ucvol= 7.9373431E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.497394 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t76o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 84.333 84.147
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 20, nline: 5, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -197.42605582871 -1.974E+02 9.959E-11 1.248E-13
At SCF step 1 max residual= 9.96E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55056227E-03 sigma(3 2)= 2.74115614E-10
sigma(2 2)= 4.55053309E-03 sigma(3 1)= -6.43546063E-08
sigma(3 3)= 4.55051786E-03 sigma(2 1)= -5.17762846E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.4110000, 3.4110000, 0.0000000, ]
- [ 0.0000000, 3.4110000, 3.4110000, ]
- [ 3.4110000, 0.0000000, 3.4110000, ]
lattice_lengths: [ 4.82388, 4.82388, 4.82388, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.9373431E+01
convergence: {deltae: -1.974E+02, res2: 1.248E-13, residm: 9.959E-11, diffor: null, }
etotal : -1.97426056E+02
entropy : 0.00000000E+00
fermie : 1.36195598E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.55056227E-03, -5.17762846E-08, -6.43546063E-08, ]
- [ -5.17762846E-08, 4.55053309E-03, 2.74115614E-10, ]
- [ -6.43546063E-08, 2.74115614E-10, 4.55051786E-03, ]
pressure_GPa: -1.3388E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20632 17.92752387
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 14.329426716303573
Compensation charge over fine fft grid = 14.329751861812463
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ...
... only 12 components have been written...
======================================================================================
== Start computation of Projected Local Orbitals Wannier functions == 2
== Lower and upper values of the selected bands 5 10
== Number of atoms 1
== Atoms selected 1
== Nb of angular momenta used for each atom 1
== Value of the angular momenta for atom 1 is : 2
== Value of the projectors for atom 1 is : 5
== For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis
(The band structure is shifted by fermie = 3.7060 eV )
Wannier band structure for atom 1
1 -1.009 -1.009 -1.009 -0.496 -0.496
2 -2.023 -1.255 -1.255 -0.361 -0.361
3 -2.023 -1.255 -1.255 -0.361 -0.361
4 -2.353 -1.795 -0.434 -0.434 -0.301
5 -2.319 -1.555 -0.720 -0.639 -0.358
6 -2.023 -1.255 -1.255 -0.361 -0.361
7 -2.353 -1.795 -0.434 -0.434 -0.301
8 -2.319 -1.555 -0.720 -0.639 -0.358
9 -2.353 -1.795 -0.434 -0.434 -0.301
10 -2.023 -1.255 -1.255 -0.361 -0.361
11 -2.319 -1.555 -0.720 -0.639 -0.358
12 -2.319 -1.555 -0.720 -0.639 -0.358
13 -2.319 -1.555 -0.720 -0.639 -0.358
14 -2.319 -1.555 -0.720 -0.639 -0.358
Print the psichi coefficients in data.plowann
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
number of Gamma centered plane waves 135
number of Gamma centered shells 135
number of bands 2
maximum angular momentum components 3
Conjugate gradient eigenvalues
k eigenvalues [Hartree]
1 -3.7754 -2.3217
2 -3.7750 -2.3252
3 -3.7750 -2.3252
4 -3.7748 -2.3252
5 -3.7747 -2.3251
6 -3.7750 -2.3252
7 -3.7748 -2.3252
8 -3.7747 -2.3251
9 -3.7748 -2.3252
10 -3.7750 -2.3252
11 -3.7747 -2.3251
12 -3.7747 -2.3251
13 -3.7747 -2.3251
14 -3.7747 -2.3251
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)a(n',k,G) = 0.000000
max sum_G a(n,k,G)a(n',k,G) = 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.091E-12; max= 99.589E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1720E-05; max dE/dt= 1.6137E-05; dE/dt below (all hartree)
1 -0.000006890866 -0.000010207340 0.000016137139
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.852E-06 4.872E-06 -1.879E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.466E-04 2.505E-04 -9.664E-05 e/A
length scales= 6.822000000000 6.822000000000 6.822000000000 bohr
= 3.610046917001 3.610046917001 3.610046917001 angstroms
prteigrs : about to open file t76o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.13620 Average Vxc (hartree)= -0.55081
Eigenvalues (hartree) for nkpt= 14 k points:
kpt# 1, nband= 30, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911
0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050
1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497
2.89780 2.89780 2.89780 3.19753 3.19753 3.41819
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99992 1.99992
1.98606 1.98606 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
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 6.31959136284782E+00
hartree : 2.57464893442230E+01
xc : -1.36913700398658E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
local_psp : -6.66719659064202E+01
spherical_terms : -4.06497742149497E+01
internal : -1.97424221378033E+02
'-kT*entropy' : -1.83453969284422E-03
total_energy : -1.97426055917726E+02
total_energy_eV : -5.37223619154305E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.05639080707568E+01
Ewald energy : -1.21308649131859E+02
psp_core : 1.28314572079917E+01
xc_dc : -2.14545585863455E+01
spherical_terms : -4.69285627080475E+01
internal : -1.97424221289018E+02
'-kT*entropy' : -1.83453969284422E-03
total_energy_dc : -1.97426055828710E+02
total_energy_dc_eV : -5.37223618912083E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55056227E-03 sigma(3 2)= 2.74115614E-10
sigma(2 2)= 4.55053309E-03 sigma(3 1)= -6.43546063E-08
sigma(3 3)= 4.55051786E-03 sigma(2 1)= -5.17762846E-08
-Cartesian components of stress tensor (GPa) [Pressure= -1.3388E+02 GPa]
- sigma(1 1)= 1.33882142E+02 sigma(3 2)= 8.06475844E-06
- sigma(2 2)= 1.33881283E+02 sigma(3 1)= -1.89337757E-03
- sigma(3 3)= 1.33880835E+02 sigma(2 1)= -1.52331063E-03
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 41, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 12.0, }
electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.4110000 3.4110000 0.0000000 G(1)= 0.1465846 0.1465846 -0.1465846
R(2)= 0.0000000 3.4110000 3.4110000 G(2)= -0.1465846 0.1465846 0.1465846
R(3)= 3.4110000 0.0000000 3.4110000 G(3)= 0.1465846 -0.1465846 0.1465846
Unit cell volume ucvol= 7.9373431E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.29100
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.497394 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.12700
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prteigrs : about to open file t76o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.29E-11 2.56E-11 1.48E-11 2.48E-11 4.14E-11 1.12E-11 3.84E-12 1.94E-12
4.40E-12 1.80E-12 9.58E-12 7.85E-12 2.80E-12 2.10E-12 6.17E-13 3.43E-12
1.02E-11 4.17E-12 1.36E-11 5.10E-12 3.71E-11 8.74E-12 6.71E-11 3.72E-12
9.25E-12 6.95E-12 1.15E-11 5.45E-11 5.10E-11 6.06E-11
-3.7754E+00 -2.3217E+00 -2.3217E+00 -2.3217E+00 -1.3064E-01 9.9108E-02
9.9108E-02 9.9108E-02 1.1797E-01 1.1797E-01 1.0461E+00 1.1555E+00
1.1555E+00 1.1555E+00 1.2205E+00 1.2205E+00 1.2205E+00 1.3821E+00
1.6127E+00 1.6127E+00 1.6127E+00 1.6276E+00 1.6276E+00 2.4250E+00
2.8978E+00 2.8978E+00 2.8978E+00 3.1975E+00 3.1975E+00 3.4182E+00
Non-SCF case, kpt 2 ( 0.00000 0.05000 0.05000), residuals and eigenvalues=
1.94E-11 3.67E-12 5.57E-12 5.33E-11 1.77E-11 6.47E-12 4.82E-11 3.14E-11
4.97E-11 3.85E-11 3.59E-11 9.50E-13 1.99E-11 1.28E-12 7.76E-11 5.95E-11
7.28E-12 8.77E-12 1.55E-12 1.15E-12 9.85E-11 1.32E-11 3.76E-11 1.70E-11
9.27E-11 3.37E-11 4.04E-11 3.25E-11 2.03E-07 4.59E-06
-3.7754E+00 -2.3221E+00 -2.3221E+00 -2.3221E+00 -1.2624E-01 8.6763E-02
8.8970E-02 8.8970E-02 1.1480E-01 1.1594E-01 1.0286E+00 1.1031E+00
1.1031E+00 1.1346E+00 1.2450E+00 1.2720E+00 1.2720E+00 1.3980E+00
1.4950E+00 1.6167E+00 1.6167E+00 1.6264E+00 1.7438E+00 2.4394E+00
2.8311E+00 2.8732E+00 2.8732E+00 3.1663E+00 3.2607E+00 3.3397E+00
Non-SCF case, kpt 3 ( 0.00000 0.10000 0.10000), residuals and eigenvalues=
2.51E-11 1.54E-11 7.01E-11 3.93E-12 2.24E-11 2.44E-11 9.45E-12 3.67E-11
8.78E-11 3.89E-11 2.88E-11 8.20E-11 9.77E-11 8.04E-11 1.49E-11 6.67E-13
2.35E-11 1.87E-11 5.14E-11 2.67E-11 1.71E-11 1.38E-12 5.80E-11 5.65E-11
1.95E-11 1.24E-11 3.59E-11 8.43E-11 4.81E-08 1.15E-07
-3.7754E+00 -2.3226E+00 -2.3223E+00 -2.3223E+00 -1.1320E-01 8.2491E-02
8.8912E-02 8.8912E-02 1.0801E-01 1.1684E-01 9.9419E-01 1.0321E+00
1.0321E+00 1.0891E+00 1.3080E+00 1.3329E+00 1.3474E+00 1.3474E+00
1.4903E+00 1.6316E+00 1.6433E+00 1.6433E+00 1.8638E+00 2.4856E+00
2.7203E+00 2.8280E+00 2.8280E+00 3.0742E+00 3.2774E+00 3.2774E+00
Non-SCF case, kpt 4 ( 0.00000 0.15000 0.15000), residuals and eigenvalues=
3.79E-12 2.45E-11 9.55E-12 1.54E-11 1.95E-11 8.26E-12 7.85E-11 4.00E-11
9.80E-11 2.89E-12 9.41E-12 1.24E-11 8.22E-12 1.50E-11 2.23E-12 3.67E-11
2.33E-11 3.39E-12 9.04E-11 2.19E-11 5.34E-12 1.43E-11 2.35E-12 8.54E-11
1.14E-11 3.80E-11 1.74E-11 6.25E-11 7.52E-09 2.99E-07
-3.7753E+00 -2.3231E+00 -2.3224E+00 -2.3224E+00 -9.2005E-02 7.6448E-02
9.3070E-02 9.3070E-02 1.0325E-01 1.1893E-01 9.5905E-01 9.6356E-01
9.6356E-01 1.0357E+00 1.2191E+00 1.3904E+00 1.4247E+00 1.4247E+00
1.5607E+00 1.6416E+00 1.6881E+00 1.6881E+00 1.9747E+00 2.5596E+00
2.6042E+00 2.7534E+00 2.7534E+00 2.9797E+00 3.2457E+00 3.2457E+00
Non-SCF case, kpt 5 ( 0.00000 0.20000 0.20000), residuals and eigenvalues=
2.71E-12 2.01E-11 1.17E-11 6.36E-12 1.15E-11 1.62E-12 2.38E-12 2.34E-11
9.86E-11 5.78E-11 4.44E-11 6.64E-11 3.85E-12 1.96E-12 1.22E-12 1.68E-12
7.13E-11 1.73E-12 4.91E-11 1.32E-11 3.10E-12 2.79E-12 1.51E-11 5.74E-11
3.85E-11 5.64E-11 4.71E-11 8.06E-11 4.30E-07 1.84E-05
-3.7752E+00 -2.3237E+00 -2.3228E+00 -2.3228E+00 -6.3777E-02 6.9227E-02
9.7928E-02 9.7928E-02 9.9623E-02 1.1772E-01 8.9887E-01 8.9887E-01
9.2828E-01 9.7000E-01 1.1227E+00 1.4865E+00 1.5016E+00 1.5016E+00
1.6391E+00 1.6510E+00 1.7504E+00 1.7504E+00 2.0738E+00 2.4913E+00
2.6504E+00 2.6575E+00 2.6575E+00 2.8963E+00 3.2195E+00 3.2196E+00
Non-SCF case, kpt 6 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
5.62E-12 9.99E-12 1.05E-11 4.12E-12 1.50E-11 2.24E-11 1.51E-11 2.35E-12
1.70E-11 2.37E-11 5.62E-11 1.46E-11 4.56E-11 9.81E-12 4.43E-12 2.95E-11
2.00E-11 7.96E-11 2.62E-11 1.07E-11 4.41E-12 1.53E-11 7.43E-11 1.09E-11
6.92E-11 2.29E-11 1.10E-11 5.14E-11 1.64E-10 3.95E-04
-3.7750E+00 -2.3243E+00 -2.3231E+00 -2.3231E+00 -3.1464E-02 6.1545E-02
9.8348E-02 1.0565E-01 1.0565E-01 1.2047E-01 8.4102E-01 8.4102E-01
8.8250E-01 9.0297E-01 1.0599E+00 1.5783E+00 1.5783E+00 1.5942E+00
1.6690E+00 1.7136E+00 1.8290E+00 1.8290E+00 2.1661E+00 2.3863E+00
2.5526E+00 2.5526E+00 2.6990E+00 2.8876E+00 3.1430E+00 3.1460E+00
Non-SCF case, kpt 7 ( 0.00000 0.30000 0.30000), residuals and eigenvalues=
6.91E-12 1.76E-11 2.76E-11 1.34E-12 6.20E-12 1.07E-11 1.85E-11 5.09E-12
1.97E-11 1.14E-11 1.91E-11 2.47E-11 3.55E-12 6.08E-12 1.56E-12 7.57E-12
9.43E-13 2.18E-12 6.64E-12 8.40E-12 4.28E-12 1.30E-11 2.71E-11 2.68E-11
6.80E-11 5.72E-11 3.93E-11 5.23E-11 1.47E-10 7.32E-11
-3.7749E+00 -2.3249E+00 -2.3233E+00 -2.3233E+00 -1.8380E-03 5.4145E-02
1.0796E-01 1.1434E-01 1.1434E-01 1.2333E-01 7.8167E-01 7.9055E-01
7.9055E-01 8.8309E-01 1.0242E+00 1.6564E+00 1.6564E+00 1.6908E+00
1.7123E+00 1.7817E+00 1.9213E+00 1.9213E+00 2.2419E+00 2.2914E+00
2.4452E+00 2.4452E+00 2.6809E+00 2.9860E+00 2.9882E+00 3.0059E+00
Non-SCF case, kpt 8 ( 0.00000 0.35000 0.35000), residuals and eigenvalues=
4.38E-11 3.00E-12 1.12E-11 6.67E-12 6.84E-11 1.78E-11 4.96E-11 6.73E-12
4.27E-11 5.95E-12 8.53E-12 6.48E-11 6.83E-12 1.43E-11 1.72E-11 3.19E-12
8.73E-12 8.45E-12 1.31E-11 4.55E-11 1.96E-11 1.70E-11 5.20E-12 1.73E-11
2.80E-11 6.48E-12 1.16E-11 3.25E-11 2.86E-11 9.06E-11
-3.7748E+00 -2.3253E+00 -2.3235E+00 -2.3235E+00 1.5753E-02 4.7724E-02
1.2315E-01 1.2315E-01 1.2597E-01 1.3756E-01 6.8032E-01 7.4892E-01
7.4892E-01 8.6826E-01 1.0034E+00 1.7155E+00 1.7373E+00 1.7373E+00
1.8403E+00 1.8417E+00 2.0237E+00 2.0237E+00 2.2088E+00 2.2809E+00
2.3400E+00 2.3400E+00 2.6912E+00 2.8095E+00 2.8546E+00 2.8546E+00
Non-SCF case, kpt 9 ( 0.00000 0.40000 0.40000), residuals and eigenvalues=
3.30E-11 8.49E-12 3.17E-11 4.46E-12 8.64E-11 2.72E-12 6.99E-11 5.98E-11
6.13E-11 5.25E-12 3.68E-12 5.36E-11 3.88E-12 4.63E-12 4.66E-11 3.10E-11
2.01E-12 2.26E-12 4.11E-11 3.14E-12 6.06E-12 3.45E-12 8.61E-12 7.52E-11
6.28E-12 5.91E-11 3.06E-11 6.62E-11 1.81E-11 2.78E-11
-3.7747E+00 -2.3258E+00 -2.3238E+00 -2.3238E+00 2.0788E-02 4.1177E-02
1.2810E-01 1.2863E-01 1.2863E-01 1.8466E-01 5.8614E-01 7.1736E-01
7.1736E-01 8.5803E-01 9.9135E-01 1.7406E+00 1.8216E+00 1.8216E+00
1.8911E+00 1.9754E+00 2.1183E+00 2.1183E+00 2.1418E+00 2.2453E+00
2.2453E+00 2.2758E+00 2.6287E+00 2.7050E+00 2.7050E+00 2.7608E+00
Non-SCF case, kpt 10 ( 0.00000 0.45000 0.45000), residuals and eigenvalues=
6.14E-12 1.62E-11 2.90E-11 2.64E-11 2.20E-11 1.49E-11 5.65E-11 5.68E-12
4.72E-12 7.02E-12 4.71E-12 5.66E-11 4.66E-12 8.65E-11 2.44E-12 7.75E-12
8.15E-12 1.06E-11 4.65E-11 1.85E-11 6.77E-11 2.48E-11 1.29E-11 4.09E-11
2.85E-11 6.48E-11 4.34E-11 6.92E-11 6.81E-11 8.25E-11
-3.7747E+00 -2.3262E+00 -2.3239E+00 -2.3239E+00 1.7532E-02 3.7783E-02
1.2948E-01 1.3312E-01 1.3312E-01 2.3520E-01 5.0915E-01 6.9771E-01
6.9771E-01 8.5205E-01 9.8522E-01 1.7611E+00 1.9095E+00 1.9095E+00
1.9197E+00 2.0959E+00 2.0990E+00 2.0990E+00 2.1167E+00 2.2562E+00
2.2780E+00 2.2780E+00 2.4624E+00 2.5650E+00 2.5650E+00 2.8577E+00
Non-SCF case, kpt 11 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
5.85E-12 5.61E-12 5.28E-12 4.02E-11 9.56E-12 8.20E-12 2.51E-11 1.06E-12
5.06E-12 8.46E-12 1.09E-11 1.55E-11 3.51E-12 4.74E-12 1.98E-11 4.23E-11
8.69E-11 5.38E-12 1.25E-11 8.68E-12 6.55E-12 4.64E-12 7.61E-11 9.47E-11
4.28E-11 1.50E-11 2.29E-11 2.56E-11 5.64E-11 8.84E-11
-3.7746E+00 -2.3263E+00 -2.3239E+00 -2.3239E+00 1.7223E-02 3.6643E-02
1.2996E-01 1.3488E-01 1.3488E-01 2.6134E-01 4.7457E-01 6.9105E-01
6.9105E-01 8.5009E-01 9.8334E-01 1.7694E+00 1.9324E+00 1.9809E+00
1.9809E+00 2.0300E+00 2.0300E+00 2.0791E+00 2.2207E+00 2.2463E+00
2.3503E+00 2.3547E+00 2.3547E+00 2.4738E+00 2.4738E+00 2.9211E+00
Non-SCF case, kpt 12 ( 0.05000 0.50000 0.55000), residuals and eigenvalues=
9.26E-11 7.43E-11 3.08E-12 5.82E-12 2.95E-11 4.39E-11 8.07E-11 2.91E-11
5.53E-12 3.31E-11 1.19E-11 3.06E-11 4.62E-12 1.13E-11 1.61E-11 5.31E-12
3.44E-11 1.93E-11 2.42E-11 1.30E-11 7.27E-11 5.76E-11 2.58E-11 6.84E-11
4.34E-12 1.27E-11 1.18E-11 3.21E-11 6.71E-11 4.83E-11
-3.7746E+00 -2.3263E+00 -2.3240E+00 -2.3239E+00 1.9224E-02 3.8048E-02
1.2812E-01 1.2856E-01 1.3492E-01 2.7227E-01 4.7615E-01 6.6157E-01
6.7418E-01 8.8508E-01 1.0104E+00 1.7195E+00 1.8785E+00 1.9387E+00
1.9818E+00 2.0309E+00 2.0974E+00 2.1149E+00 2.2117E+00 2.2796E+00
2.2875E+00 2.3711E+00 2.4380E+00 2.4581E+00 2.4914E+00 2.9404E+00
Non-SCF case, kpt 13 ( 0.10000 0.50000 0.60000), residuals and eigenvalues=
6.56E-11 5.29E-12 2.81E-11 3.88E-12 9.59E-11 8.29E-11 5.94E-12 6.02E-12
2.78E-12 7.94E-12 8.55E-12 3.13E-12 1.49E-12 4.44E-12 4.63E-12 3.84E-11
2.28E-11 7.38E-12 1.51E-11 2.18E-11 3.93E-12 8.28E-11 8.22E-12 1.98E-11
6.05E-12 1.20E-11 4.95E-12 3.21E-11 3.48E-11 3.65E-11
-3.7746E+00 -2.3261E+00 -2.3240E+00 -2.3238E+00 2.5356E-02 4.5432E-02
1.1272E-01 1.2461E-01 1.3505E-01 3.0015E-01 4.8105E-01 6.0528E-01
6.3698E-01 9.5805E-01 1.0777E+00 1.6049E+00 1.8113E+00 1.8727E+00
1.9844E+00 2.0315E+00 2.1230E+00 2.1914E+00 2.2271E+00 2.2542E+00
2.3325E+00 2.4198E+00 2.4586E+00 2.5364E+00 2.5421E+00 2.9904E+00
Non-SCF case, kpt 14 ( 0.15000 0.50000 0.65000), residuals and eigenvalues=
2.15E-11 4.78E-11 9.70E-11 4.85E-11 6.59E-11 1.64E-11 4.26E-12 7.92E-11
6.37E-11 5.85E-11 6.50E-12 3.29E-12 7.09E-11 2.28E-11 3.53E-12 1.53E-11
3.78E-11 5.10E-11 4.51E-12 6.78E-11 2.38E-11 6.39E-11 9.66E-11 9.79E-11
5.46E-12 1.82E-11 3.70E-11 7.78E-11 2.24E-11 7.01E-07
-3.7746E+00 -2.3258E+00 -2.3243E+00 -2.3238E+00 3.2592E-02 4.7340E-02
9.4986E-02 1.1913E-01 1.3514E-01 3.3825E-01 4.8954E-01 5.4547E-01
5.9723E-01 1.0454E+00 1.1664E+00 1.4810E+00 1.6790E+00 1.8893E+00
1.9873E+00 2.0179E+00 2.1178E+00 2.1709E+00 2.1999E+00 2.3455E+00
2.3540E+00 2.4440E+00 2.5782E+00 2.5934E+00 2.6433E+00 3.0528E+00
Non-SCF case, kpt 15 ( 0.20000 0.50000 0.70000), residuals and eigenvalues=
6.95E-12 7.28E-11 6.53E-11 1.32E-11 5.84E-12 3.28E-12 5.42E-12 8.44E-11
2.30E-12 5.73E-11 6.90E-13 3.93E-12 1.20E-11 1.22E-12 2.05E-12 3.84E-12
5.95E-12 9.99E-12 2.04E-11 4.99E-11 1.01E-11 2.42E-11 3.66E-11 6.41E-11
1.94E-11 2.99E-11 4.18E-11 3.51E-11 4.06E-11 1.14E-04
-3.7746E+00 -2.3252E+00 -2.3245E+00 -2.3238E+00 4.3666E-02 5.6018E-02
7.9899E-02 1.1289E-01 1.3600E-01 3.8320E-01 4.8768E-01 5.0173E-01
5.6402E-01 1.1426E+00 1.2610E+00 1.3610E+00 1.5612E+00 1.9185E+00
1.9888E+00 1.9901E+00 2.1184E+00 2.1595E+00 2.2118E+00 2.2991E+00
2.3684E+00 2.6222E+00 2.6489E+00 2.6947E+00 2.7510E+00 2.9892E+00
Non-SCF case, kpt 16 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
8.76E-12 6.48E-11 4.34E-11 2.34E-11 2.68E-12 2.06E-11 2.68E-12 6.19E-11
4.96E-11 5.71E-11 1.70E-11 2.36E-11 3.29E-12 1.36E-12 9.10E-13 3.61E-12
1.73E-11 1.34E-11 6.18E-12 4.66E-11 4.78E-11 1.04E-11 8.61E-12 2.56E-11
1.52E-11 7.58E-11 6.72E-11 6.79E-11 8.02E-11 6.24E-11
-3.7746E+00 -2.3248E+00 -2.3248E+00 -2.3238E+00 4.7044E-02 6.8776E-02
6.8776E-02 1.1012E-01 1.3752E-01 4.3342E-01 4.3342E-01 5.1074E-01
5.4766E-01 1.2482E+00 1.2482E+00 1.3203E+00 1.4950E+00 1.9529E+00
1.9529E+00 1.9912E+00 2.1177E+00 2.1616E+00 2.2521E+00 2.2521E+00
2.3734E+00 2.6783E+00 2.7582E+00 2.7991E+00 2.7991E+00 2.8890E+00
Non-SCF case, kpt 17 ( 0.28571 0.50000 0.71429), residuals and eigenvalues=
7.59E-11 6.61E-12 2.30E-12 1.15E-11 1.44E-11 1.67E-12 2.21E-11 4.78E-12
1.82E-11 2.41E-11 5.68E-11 1.68E-11 1.26E-11 1.25E-11 3.64E-12 7.50E-11
2.61E-12 7.64E-11 5.74E-11 4.04E-11 3.66E-11 6.28E-11 1.39E-11 4.52E-11
6.31E-11 8.16E-11 2.87E-11 9.89E-11 8.21E-09 3.70E-07
-3.7746E+00 -2.3251E+00 -2.3249E+00 -2.3237E+00 4.5451E-02 6.4694E-02
6.7010E-02 1.0946E-01 1.3425E-01 4.0053E-01 4.1817E-01 5.4864E-01
5.7513E-01 1.2093E+00 1.2443E+00 1.3651E+00 1.5064E+00 1.8326E+00
1.9224E+00 2.0545E+00 2.1125E+00 2.1256E+00 2.2499E+00 2.2977E+00
2.4480E+00 2.6208E+00 2.7225E+00 2.7906E+00 2.8240E+00 2.8536E+00
Non-SCF case, kpt 18 ( 0.32143 0.50000 0.67857), residuals and eigenvalues=
1.39E-11 1.23E-11 7.67E-11 7.41E-12 1.07E-11 2.12E-11 7.00E-11 5.22E-12
7.69E-12 5.35E-12 2.45E-12 2.19E-11 3.40E-11 6.71E-12 2.19E-11 3.03E-11
2.97E-12 2.90E-12 8.77E-12 8.54E-11 2.25E-11 5.54E-11 1.95E-11 3.80E-11
5.93E-11 6.14E-11 5.75E-11 5.24E-11 1.14E-09 1.36E-06
-3.7747E+00 -2.3254E+00 -2.3247E+00 -2.3236E+00 5.0138E-02 5.7367E-02
7.0583E-02 1.0739E-01 1.3060E-01 3.5044E-01 3.9346E-01 6.1474E-01
6.3599E-01 1.1555E+00 1.2346E+00 1.4393E+00 1.5382E+00 1.6927E+00
1.8356E+00 2.0122E+00 2.0654E+00 2.2282E+00 2.2729E+00 2.3732E+00
2.5535E+00 2.5789E+00 2.6865E+00 2.7007E+00 2.7938E+00 2.8886E+00
Non-SCF case, kpt 19 ( 0.35714 0.50000 0.64286), residuals and eigenvalues=
5.57E-11 2.77E-11 6.36E-12 4.79E-11 7.82E-11 1.18E-11 5.44E-12 2.68E-12
4.36E-12 4.83E-12 9.92E-11 2.25E-11 3.15E-12 1.23E-11 9.14E-12 4.69E-11
5.62E-11 1.57E-11 3.17E-11 3.19E-11 9.59E-12 9.66E-11 3.28E-11 3.90E-11
1.18E-11 1.02E-11 4.02E-11 9.69E-11 1.25E-08 9.38E-06
-3.7747E+00 -2.3257E+00 -2.3242E+00 -2.3233E+00 4.7151E-02 5.8996E-02
7.6769E-02 1.0248E-01 1.2891E-01 3.0231E-01 3.7381E-01 6.8967E-01
7.1250E-01 1.1075E+00 1.2221E+00 1.5200E+00 1.5587E+00 1.5826E+00
1.7231E+00 1.9661E+00 2.0379E+00 2.3137E+00 2.3220E+00 2.3481E+00
2.5739E+00 2.6059E+00 2.6569E+00 2.6981E+00 2.8096E+00 2.9015E+00
Non-SCF case, kpt 20 ( 0.39286 0.50000 0.60714), residuals and eigenvalues=
1.47E-11 1.20E-11 4.42E-12 4.92E-11 4.33E-12 3.19E-12 2.05E-12 1.78E-12
2.87E-12 6.02E-11 3.88E-12 5.07E-11 1.90E-12 1.30E-12 3.81E-11 9.53E-13
3.43E-12 7.14E-12 3.46E-11 6.39E-11 8.96E-11 5.17E-11 3.04E-11 9.88E-12
3.80E-11 2.88E-11 5.08E-11 9.60E-11 2.82E-07 1.67E-05
-3.7747E+00 -2.3260E+00 -2.3237E+00 -2.3231E+00 3.3388E-02 7.0279E-02
8.7520E-02 9.5207E-02 1.2971E-01 2.5844E-01 3.6058E-01 7.7112E-01
7.9850E-01 1.0684E+00 1.2074E+00 1.4253E+00 1.5718E+00 1.6136E+00
1.6753E+00 1.9276E+00 2.0176E+00 2.2419E+00 2.3619E+00 2.4111E+00
2.4616E+00 2.6222E+00 2.7127E+00 2.7358E+00 2.8804E+00 2.9140E+00
Non-SCF case, kpt 21 ( 0.42857 0.50000 0.57143), residuals and eigenvalues=
4.65E-11 5.35E-11 2.94E-11 9.45E-11 9.92E-12 8.84E-12 7.65E-12 5.34E-11
2.55E-11 7.47E-12 3.53E-12 4.27E-11 3.10E-11 3.10E-11 4.41E-11 1.80E-11
6.96E-11 4.33E-11 2.64E-11 8.03E-12 1.60E-11 3.04E-11 7.78E-11 4.38E-11
3.97E-11 6.29E-11 4.03E-11 4.81E-11 1.64E-09 4.73E-06
-3.7748E+00 -2.3263E+00 -2.3232E+00 -2.3229E+00 2.3163E-02 7.8193E-02
9.0249E-02 1.0162E-01 1.3060E-01 2.1956E-01 3.5272E-01 8.5748E-01
8.9031E-01 1.0398E+00 1.1880E+00 1.3030E+00 1.4720E+00 1.7070E+00
1.7374E+00 1.9008E+00 1.9946E+00 2.1364E+00 2.3475E+00 2.4366E+00
2.4780E+00 2.6063E+00 2.7280E+00 2.7574E+00 2.8342E+00 2.9883E+00
Non-SCF case, kpt 22 ( 0.46429 0.50000 0.53571), residuals and eigenvalues=
9.49E-11 2.12E-11 6.11E-12 2.69E-11 7.10E-12 3.00E-12 1.37E-11 6.64E-11
3.68E-12 2.43E-12 3.02E-11 1.71E-11 2.49E-12 7.31E-12 2.68E-12 1.11E-11
3.69E-11 7.26E-11 4.54E-12 1.74E-11 4.08E-12 1.38E-11 5.99E-12 4.37E-11
5.49E-11 1.33E-11 3.45E-11 3.32E-11 4.17E-11 2.84E-07
-3.7748E+00 -2.3264E+00 -2.3229E+00 -2.3228E+00 1.6172E-02 8.3390E-02
8.6214E-02 1.1891E-01 1.3105E-01 1.8688E-01 3.4862E-01 9.4384E-01
9.8025E-01 1.0250E+00 1.1560E+00 1.1919E+00 1.3918E+00 1.8011E+00
1.8090E+00 1.8877E+00 1.9614E+00 2.0278E+00 2.2781E+00 2.4954E+00
2.5181E+00 2.6011E+00 2.7056E+00 2.7667E+00 2.7838E+00 3.0449E+00
Non-SCF case, kpt 23 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
5.74E-12 4.38E-11 3.41E-11 5.12E-11 2.26E-11 7.36E-11 9.51E-11 4.88E-11
1.04E-11 5.75E-11 4.21E-11 7.12E-11 9.69E-11 1.89E-12 2.99E-11 7.98E-11
8.72E-12 2.98E-11 1.21E-11 2.39E-11 5.06E-11 9.17E-12 1.28E-11 6.39E-11
7.81E-11 7.51E-11 6.91E-11 1.43E-11 3.64E-11 2.30E-06
-3.7748E+00 -2.3265E+00 -2.3229E+00 -2.3229E+00 1.2135E-02 8.1357E-02
8.1357E-02 1.3111E-01 1.3111E-01 1.6950E-01 3.4720E-01 9.8829E-01
1.0359E+00 1.0359E+00 1.1222E+00 1.1222E+00 1.3612E+00 1.8509E+00
1.8509E+00 1.9197E+00 1.9299E+00 1.9299E+00 2.2481E+00 2.5241E+00
2.5241E+00 2.6018E+00 2.6800E+00 2.7653E+00 2.7653E+00 3.0420E+00
Non-SCF case, kpt 24 ( 0.42857 0.42857 0.42857), residuals and eigenvalues=
1.95E-11 5.32E-12 7.82E-12 2.25E-11 2.72E-12 1.28E-11 2.19E-11 8.06E-12
1.27E-11 4.63E-12 1.25E-11 7.51E-12 2.39E-11 6.41E-11 1.12E-11 5.36E-12
7.75E-12 4.51E-12 2.93E-11 5.46E-12 4.41E-12 1.20E-11 1.81E-11 1.35E-11
1.32E-11 3.33E-11 4.88E-11 2.10E-11 3.68E-11 9.47E-08
-3.7749E+00 -2.3263E+00 -2.3229E+00 -2.3229E+00 1.0258E-02 8.2301E-02
8.2301E-02 1.2920E-01 1.2920E-01 1.3928E-01 3.9363E-01 9.9364E-01
1.0355E+00 1.0355E+00 1.1362E+00 1.1362E+00 1.3570E+00 1.7534E+00
1.7534E+00 1.8797E+00 2.0378E+00 2.0378E+00 2.3059E+00 2.4053E+00
2.4329E+00 2.4329E+00 2.8647E+00 2.8647E+00 2.8856E+00 3.0279E+00
Non-SCF case, kpt 25 ( 0.35714 0.35714 0.35714), residuals and eigenvalues=
4.11E-11 5.99E-11 4.37E-11 7.16E-12 6.50E-12 8.02E-11 4.00E-12 3.65E-12
2.63E-12 7.87E-11 1.85E-12 2.32E-12 1.11E-12 3.45E-12 7.67E-12 3.97E-12
3.57E-11 1.51E-11 8.56E-12 1.51E-11 8.44E-12 8.49E-12 1.44E-11 6.01E-11
1.51E-11 2.73E-11 4.74E-11 6.18E-11 6.17E-11 6.89E-11
-3.7749E+00 -2.3257E+00 -2.3226E+00 -2.3226E+00 -2.6477E-03 8.8921E-02
8.8921E-02 9.6934E-02 1.2427E-01 1.2427E-01 4.9010E-01 1.0088E+00
1.0383E+00 1.0383E+00 1.1743E+00 1.1743E+00 1.3452E+00 1.6395E+00
1.6395E+00 1.8012E+00 2.1820E+00 2.1895E+00 2.1895E+00 2.2862E+00
2.2862E+00 2.4377E+00 2.9522E+00 3.0072E+00 3.0397E+00 3.0397E+00
Non-SCF case, kpt 26 ( 0.28571 0.28571 0.28571), residuals and eigenvalues=
8.61E-12 3.54E-11 4.34E-12 3.19E-11 1.94E-11 1.70E-12 2.85E-12 2.17E-11
9.32E-12 4.17E-12 2.68E-11 1.41E-11 8.81E-11 3.13E-11 5.00E-12 5.89E-11
3.67E-11 2.53E-11 1.59E-11 2.13E-12 4.70E-12 1.69E-11 4.42E-11 1.35E-11
1.72E-11 2.03E-11 4.67E-11 5.44E-11 1.02E-09 1.05E-09
-3.7751E+00 -2.3248E+00 -2.3225E+00 -2.3225E+00 -3.4532E-02 7.9786E-02
9.0693E-02 9.0693E-02 1.1700E-01 1.1700E-01 6.0632E-01 1.0298E+00
1.0473E+00 1.0473E+00 1.2289E+00 1.2289E+00 1.3293E+00 1.5316E+00
1.5316E+00 1.7269E+00 1.9720E+00 2.1373E+00 2.1373E+00 2.3491E+00
2.3491E+00 2.5667E+00 2.8650E+00 2.9680E+00 3.1902E+00 3.1902E+00
Non-SCF case, kpt 27 ( 0.21429 0.21429 0.21429), residuals and eigenvalues=
6.79E-12 2.97E-11 1.11E-12 1.73E-11 6.16E-11 3.07E-12 1.00E-11 2.98E-12
9.75E-13 8.39E-11 1.27E-11 2.43E-12 9.45E-12 7.26E-12 8.91E-12 3.90E-12
4.02E-12 2.52E-11 1.74E-11 1.21E-11 3.93E-12 3.35E-12 2.79E-12 2.28E-11
1.93E-11 8.85E-11 2.01E-11 5.56E-11 1.34E-08 3.23E-08
-3.7752E+00 -2.3240E+00 -2.3224E+00 -2.3224E+00 -7.2884E-02 7.7260E-02
9.1886E-02 9.1886E-02 1.1187E-01 1.1187E-01 7.3433E-01 1.0514E+00
1.0653E+00 1.0653E+00 1.2905E+00 1.2905E+00 1.3152E+00 1.4448E+00
1.4448E+00 1.6589E+00 1.7826E+00 1.9936E+00 1.9936E+00 2.5139E+00
2.5139E+00 2.5807E+00 2.9108E+00 2.9334E+00 3.2567E+00 3.2567E+00
Non-SCF case, kpt 28 ( 0.14286 0.14286 0.14286), residuals and eigenvalues=
2.47E-12 2.87E-12 4.77E-11 6.40E-11 6.72E-13 4.94E-12 1.04E-11 4.64E-12
9.83E-12 1.76E-12 8.12E-12 8.52E-12 2.22E-12 1.56E-11 4.62E-12 4.86E-12
5.91E-11 3.03E-11 7.98E-12 4.08E-12 3.53E-11 5.08E-11 8.55E-12 2.89E-11
3.80E-11 4.09E-11 5.49E-11 3.92E-11 5.40E-09 1.77E-08
-3.7753E+00 -2.3231E+00 -2.3222E+00 -2.3222E+00 -1.0416E-01 8.0480E-02
8.9992E-02 8.9992E-02 1.1109E-01 1.1109E-01 8.6978E-01 1.0682E+00
1.0925E+00 1.0925E+00 1.3061E+00 1.3061E+00 1.3070E+00 1.4299E+00
1.4299E+00 1.5593E+00 1.6574E+00 1.8584E+00 1.8584E+00 2.5083E+00
2.6774E+00 2.6774E+00 2.9072E+00 3.0751E+00 3.2478E+00 3.2478E+00
Non-SCF case, kpt 29 ( 0.07143 0.07143 0.07143), residuals and eigenvalues=
3.09E-12 1.84E-12 4.52E-12 8.71E-12 4.26E-11 5.61E-11 2.25E-11 8.95E-12
2.35E-12 4.35E-12 7.11E-12 3.70E-12 8.78E-12 8.65E-12 5.43E-12 2.49E-12
1.56E-11 1.04E-11 1.38E-11 1.90E-11 1.07E-11 3.79E-11 1.56E-11 1.06E-11
5.31E-11 3.20E-11 5.51E-11 7.62E-11 3.96E-11 1.40E-10
-3.7754E+00 -2.3223E+00 -2.3218E+00 -2.3218E+00 -1.2392E-01 8.9823E-02
9.4232E-02 9.4232E-02 1.1661E-01 1.1661E-01 9.9946E-01 1.0883E+00
1.1289E+00 1.1289E+00 1.2549E+00 1.2549E+00 1.2881E+00 1.4282E+00
1.5128E+00 1.5128E+00 1.6189E+00 1.7374E+00 1.7374E+00 2.4475E+00
2.8272E+00 2.8272E+00 2.9034E+00 3.2234E+00 3.2234E+00 3.2703E+00
Non-SCF case, kpt 30 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.29E-11 2.56E-11 1.48E-11 2.48E-11 4.14E-11 1.12E-11 3.84E-12 1.94E-12
4.40E-12 1.80E-12 9.58E-12 7.85E-12 2.80E-12 2.10E-12 6.17E-13 3.43E-12
1.02E-11 4.17E-12 1.36E-11 5.10E-12 3.71E-11 8.74E-12 6.71E-11 3.72E-12
9.25E-12 6.95E-12 1.15E-11 5.45E-11 5.10E-11 6.06E-11
-3.7754E+00 -2.3217E+00 -2.3217E+00 -2.3217E+00 -1.3064E-01 9.9108E-02
9.9108E-02 9.9108E-02 1.1797E-01 1.1797E-01 1.0461E+00 1.1555E+00
1.1555E+00 1.1555E+00 1.2205E+00 1.2205E+00 1.2205E+00 1.3821E+00
1.6127E+00 1.6127E+00 1.6127E+00 1.6276E+00 1.6276E+00 2.4250E+00
2.8978E+00 2.8978E+00 2.8978E+00 3.1975E+00 3.1975E+00 3.4182E+00
Non-SCF case, kpt 31 ( 0.03409 0.03409 0.06818), residuals and eigenvalues=
9.42E-11 6.15E-12 1.88E-12 2.93E-11 4.01E-11 3.68E-11 5.41E-11 6.36E-13
2.07E-11 3.42E-11 6.04E-13 1.30E-11 3.23E-13 5.92E-13 7.16E-11 8.57E-11
4.71E-11 7.07E-11 9.05E-12 1.44E-11 2.06E-11 2.76E-11 1.78E-11 4.75E-12
1.73E-11 3.36E-11 8.60E-11 6.83E-11 5.10E-10 3.96E-06
-3.7754E+00 -2.3222E+00 -2.3221E+00 -2.3219E+00 -1.2655E-01 8.7082E-02
8.9464E-02 9.2423E-02 1.1522E-01 1.1650E-01 1.0236E+00 1.0919E+00
1.1208E+00 1.1609E+00 1.2208E+00 1.2544E+00 1.2829E+00 1.4055E+00
1.5110E+00 1.5605E+00 1.6165E+00 1.6797E+00 1.7295E+00 2.4382E+00
2.8340E+00 2.8791E+00 2.8804E+00 3.1933E+00 3.2350E+00 3.3239E+00
Non-SCF case, kpt 32 ( 0.06818 0.06818 0.13636), residuals and eigenvalues=
6.08E-12 7.19E-12 4.75E-12 1.54E-11 2.81E-12 6.91E-13 7.63E-11 9.83E-13
2.64E-13 6.31E-13 3.13E-12 6.83E-13 6.46E-13 1.85E-12 1.82E-12 3.56E-11
8.41E-12 6.99E-11 5.87E-12 9.00E-12 5.75E-11 8.71E-11 2.96E-12 2.54E-11
1.90E-11 1.48E-11 2.04E-11 9.19E-11 3.32E-08 1.76E-07
-3.7754E+00 -2.3226E+00 -2.3222E+00 -2.3219E+00 -1.1442E-01 8.3848E-02
9.0951E-02 9.2264E-02 1.1231E-01 1.1570E-01 9.5731E-01 1.0018E+00
1.1165E+00 1.1773E+00 1.2274E+00 1.2564E+00 1.3773E+00 1.4137E+00
1.4667E+00 1.5334E+00 1.6424E+00 1.7438E+00 1.8435E+00 2.4785E+00
2.7130E+00 2.8405E+00 2.8508E+00 3.1817E+00 3.2217E+00 3.2492E+00
Non-SCF case, kpt 33 ( 0.10227 0.10227 0.20455), residuals and eigenvalues=
2.46E-12 2.06E-11 1.73E-11 4.40E-11 4.45E-13 3.40E-12 2.88E-11 8.30E-11
4.81E-11 2.05E-12 3.79E-12 9.74E-11 7.73E-11 2.49E-12 1.11E-12 3.31E-12
3.46E-12 4.49E-12 5.25E-12 6.44E-12 1.46E-11 2.60E-11 1.23E-11 4.71E-11
5.95E-11 2.43E-11 6.56E-11 7.14E-11 3.56E-11 2.32E-10
-3.7753E+00 -2.3233E+00 -2.3225E+00 -2.3221E+00 -9.4673E-02 7.7621E-02
9.1121E-02 9.5191E-02 1.0619E-01 1.1642E-01 8.7785E-01 9.1391E-01
1.1354E+00 1.2016E+00 1.2229E+00 1.2378E+00 1.3223E+00 1.4724E+00
1.4822E+00 1.5959E+00 1.6886E+00 1.8114E+00 1.9624E+00 2.5167E+00
2.5847E+00 2.7827E+00 2.8080E+00 3.1131E+00 3.1714E+00 3.1800E+00
Non-SCF case, kpt 34 ( 0.13636 0.13636 0.27273), residuals and eigenvalues=
1.93E-12 2.22E-11 3.28E-12 1.53E-12 8.90E-12 2.89E-11 1.54E-11 3.48E-11
2.75E-11 2.25E-11 2.47E-12 2.82E-11 1.85E-12 1.52E-12 9.43E-11 3.36E-11
3.72E-12 1.97E-12 1.17E-11 6.12E-12 2.14E-11 5.17E-11 6.18E-12 6.33E-12
4.19E-11 2.47E-11 3.21E-11 2.55E-11 1.24E-10 3.43E-08
-3.7752E+00 -2.3239E+00 -2.3227E+00 -2.3222E+00 -6.8207E-02 7.3304E-02
9.4865E-02 9.6490E-02 1.0318E-01 1.2114E-01 7.9905E-01 8.3192E-01
1.1660E+00 1.1737E+00 1.2038E+00 1.2541E+00 1.2719E+00 1.4879E+00
1.5613E+00 1.6839E+00 1.7608E+00 1.8923E+00 2.0870E+00 2.3865E+00
2.6337E+00 2.7162E+00 2.7607E+00 3.0114E+00 3.1094E+00 3.1884E+00
Non-SCF case, kpt 35 ( 0.17045 0.17045 0.34091), residuals and eigenvalues=
2.16E-11 2.03E-11 9.95E-11 1.91E-11 1.05E-11 1.67E-12 6.21E-13 1.56E-12
2.07E-12 9.70E-13 5.06E-12 1.04E-11 3.36E-11 5.83E-13 1.76E-12 3.28E-12
5.35E-12 7.62E-12 1.99E-11 2.74E-11 6.38E-11 5.41E-12 1.89E-11 9.63E-11
1.51E-11 4.17E-11 4.67E-11 5.48E-11 4.41E-10 4.33E-07
-3.7751E+00 -2.3243E+00 -2.3230E+00 -2.3223E+00 -3.6687E-02 6.9750E-02
9.4856E-02 9.9562E-02 1.0324E-01 1.3210E-01 7.2356E-01 7.5735E-01
1.1210E+00 1.1364E+00 1.2058E+00 1.2758E+00 1.3078E+00 1.5042E+00
1.6406E+00 1.7568E+00 1.8595E+00 1.9977E+00 2.2155E+00 2.2259E+00
2.6489E+00 2.7130E+00 2.7171E+00 2.9151E+00 3.0726E+00 3.1898E+00
Non-SCF case, kpt 36 ( 0.20455 0.20455 0.40909), residuals and eigenvalues=
5.90E-12 7.56E-12 5.53E-12 3.95E-12 6.08E-11 5.12E-11 2.32E-11 8.52E-12
1.90E-11 3.10E-11 3.82E-11 3.31E-11 4.23E-11 9.45E-12 4.88E-11 7.44E-13
8.64E-13 8.97E-11 1.09E-12 1.72E-12 3.54E-11 3.93E-11 7.44E-11 2.80E-11
3.02E-11 2.74E-11 2.12E-11 8.41E-11 2.29E-05 1.50E-04
-3.7750E+00 -2.3248E+00 -2.3235E+00 -2.3226E+00 -3.8683E-03 6.6943E-02
8.3570E-02 1.0108E-01 1.0306E-01 1.4720E-01 6.5180E-01 6.9093E-01
1.0610E+00 1.0716E+00 1.2527E+00 1.3028E+00 1.3613E+00 1.5272E+00
1.7140E+00 1.8075E+00 1.9777E+00 2.0472E+00 2.1417E+00 2.3400E+00
2.5804E+00 2.6666E+00 2.7646E+00 2.8251E+00 3.0782E+00 3.0987E+00
Non-SCF case, kpt 37 ( 0.23864 0.23864 0.47727), residuals and eigenvalues=
2.00E-11 8.46E-11 1.40E-11 4.75E-12 3.35E-11 5.69E-12 1.46E-11 3.02E-11
3.16E-12 1.50E-11 1.08E-11 5.41E-12 1.69E-12 9.67E-12 3.32E-11 7.57E-11
3.62E-11 6.95E-11 9.52E-12 9.78E-12 1.07E-11 6.69E-12 2.62E-11 5.84E-11
3.66E-11 6.84E-11 2.22E-11 7.71E-11 4.19E-08 2.37E-05
-3.7749E+00 -2.3253E+00 -2.3240E+00 -2.3228E+00 2.4172E-02 6.4256E-02
7.6474E-02 9.9815E-02 1.0834E-01 1.7367E-01 5.8476E-01 6.3378E-01
9.9003E-01 1.0281E+00 1.3079E+00 1.3364E+00 1.4245E+00 1.5598E+00
1.7868E+00 1.8540E+00 1.8922E+00 2.1035E+00 2.2810E+00 2.4221E+00
2.5640E+00 2.6248E+00 2.7401E+00 2.7714E+00 2.9250E+00 3.0476E+00
Non-SCF case, kpt 38 ( 0.27273 0.27273 0.54545), residuals and eigenvalues=
1.06E-11 7.61E-12 6.96E-12 1.58E-11 1.85E-12 1.35E-11 7.21E-12 1.02E-11
5.81E-12 6.54E-12 1.45E-11 1.48E-11 6.46E-12 3.18E-11 2.17E-11 7.79E-11
2.33E-12 1.23E-12 9.09E-12 4.15E-11 8.27E-11 2.72E-11 4.20E-11 8.92E-11
8.71E-11 5.62E-11 3.27E-11 4.06E-11 4.96E-11 2.47E-06
-3.7748E+00 -2.3254E+00 -2.3244E+00 -2.3230E+00 4.2416E-02 6.6730E-02
6.8533E-02 1.0169E-01 1.1392E-01 2.1555E-01 5.2226E-01 5.8674E-01
9.2468E-01 9.9243E-01 1.3703E+00 1.3772E+00 1.4945E+00 1.5942E+00
1.7448E+00 1.8614E+00 1.9007E+00 2.2325E+00 2.4071E+00 2.4361E+00
2.5878E+00 2.6417E+00 2.6788E+00 2.7506E+00 2.7636E+00 2.9250E+00
Non-SCF case, kpt 39 ( 0.30682 0.30682 0.61364), residuals and eigenvalues=
3.12E-11 7.71E-11 1.50E-11 7.32E-11 1.73E-11 2.70E-11 3.75E-11 2.94E-11
4.67E-11 2.88E-11 1.69E-11 4.37E-11 3.28E-11 1.66E-11 1.84E-11 2.53E-11
1.42E-12 3.50E-12 8.70E-12 1.19E-11 6.41E-11 3.45E-11 3.11E-11 7.24E-11
2.66E-11 2.70E-11 3.14E-11 4.97E-11 8.62E-11 5.53E-10
-3.7747E+00 -2.3253E+00 -2.3248E+00 -2.3232E+00 4.9704E-02 5.9892E-02
7.2358E-02 1.0555E-01 1.1925E-01 2.7225E-01 4.6443E-01 5.4984E-01
8.6549E-01 9.6416E-01 1.4253E+00 1.4396E+00 1.5581E+00 1.5701E+00
1.6816E+00 1.9373E+00 1.9507E+00 2.3385E+00 2.3611E+00 2.5554E+00
2.5819E+00 2.6103E+00 2.6484E+00 2.6912E+00 2.7339E+00 2.7955E+00
Non-SCF case, kpt 40 ( 0.34091 0.34091 0.68182), residuals and eigenvalues=
4.25E-12 7.55E-11 2.62E-12 1.08E-11 6.88E-12 1.28E-11 3.29E-12 3.52E-12
5.88E-11 7.49E-12 1.10E-11 1.19E-12 5.88E-11 1.43E-12 1.35E-11 3.05E-11
1.55E-11 7.31E-11 1.97E-12 6.23E-11 7.94E-11 1.08E-11 8.44E-11 6.60E-11
5.49E-11 7.01E-11 6.62E-11 7.07E-11 7.26E-10 6.36E-09
-3.7747E+00 -2.3251E+00 -2.3250E+00 -2.3234E+00 4.8663E-02 5.1651E-02
8.1315E-02 1.1109E-01 1.2407E-01 3.4064E-01 4.1147E-01 5.2255E-01
8.1324E-01 9.4236E-01 1.4268E+00 1.4808E+00 1.5157E+00 1.6504E+00
1.7287E+00 2.0063E+00 2.0129E+00 2.3138E+00 2.3740E+00 2.4632E+00
2.5306E+00 2.6179E+00 2.6257E+00 2.6411E+00 2.7521E+00 2.7727E+00
Non-SCF case, kpt 41 ( 0.37500 0.37500 0.75000), residuals and eigenvalues=
8.39E-12 1.40E-11 1.61E-11 5.67E-12 1.08E-11 2.55E-12 1.45E-11 4.14E-11
2.06E-12 1.55E-11 5.37E-11 4.81E-11 2.02E-12 2.72E-12 2.20E-12 1.37E-11
9.45E-12 1.88E-11 5.94E-11 3.15E-11 4.30E-11 8.94E-12 7.99E-11 3.30E-11
1.85E-11 2.84E-11 6.78E-11 2.75E-11 3.74E-11 9.81E-08
-3.7746E+00 -2.3254E+00 -2.3245E+00 -2.3235E+00 4.0747E-02 4.8286E-02
9.4784E-02 1.1774E-01 1.2820E-01 3.6380E-01 4.1712E-01 5.0433E-01
7.6889E-01 9.2571E-01 1.2933E+00 1.5438E+00 1.5990E+00 1.7347E+00
1.7945E+00 2.0691E+00 2.0873E+00 2.2683E+00 2.3274E+00 2.3404E+00
2.5090E+00 2.5465E+00 2.5583E+00 2.5609E+00 2.6594E+00 2.8660E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.4110000, 3.4110000, 0.0000000, ]
- [ 0.0000000, 3.4110000, 3.4110000, ]
- [ 3.4110000, 0.0000000, 3.4110000, ]
lattice_lengths: [ 4.82388, 4.82388, 4.82388, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.9373431E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.952E-11, diffor: 0.000E+00, }
etotal : -1.97426056E+02
entropy : 0.00000000E+00
fermie : 1.36195627E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
***** Print of fatbands activated ******
Number of atom: natsph = 1
atoms are = 1
(fatbands are in eV and are given for each value of L)
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20632 17.92752377
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 14.329426716303573
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-3.61166 0.23352 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.23352 0.21601 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -2.33597 0.00000 -0.00000 0.04838 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -2.33597 -0.00000 -0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -2.33597 0.00000 0.00000 0.04838 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.04838 0.00000 0.00000 0.03132 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.04838 -0.00000 0.00000 0.03132 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16735 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16735 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.16670 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16735 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.99932 -0.00858 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00858 1.29315 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 1.99827 0.00000 -0.00000 -0.04120 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 1.99827 -0.00000 0.00000 -0.04120 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 1.99827 -0.00000 -0.00000 -0.04120 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.04120 0.00000 -0.00000 1.31814 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.04120 -0.00000 0.00000 1.31814 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.04120 0.00000 0.00000 1.31814 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 1.95203 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.95203 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1.97448 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.95203 ...
... only 12 components have been written...
======================================================================================
== Start computation of Projected Local Orbitals Wannier functions == 2
== Lower and upper values of the selected bands 5 10
== Number of atoms 1
== Atoms selected 1
== Nb of angular momenta used for each atom 1
== Value of the angular momenta for atom 1 is : 2
== Value of the projectors for atom 1 is : 5
== For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis
(The band structure is shifted by fermie = 3.7060 eV )
Wannier band structure for atom 1
1 -1.009 -1.009 -1.009 -0.496 -0.496
2 -1.345 -1.285 -1.285 -0.582 -0.551
3 -1.461 -1.287 -1.287 -0.773 -0.527
4 -1.626 -1.173 -1.173 -0.927 -0.470
5 -1.822 -1.103 -1.041 -1.041 -0.503
6 -2.031 -1.346 -0.831 -0.831 -0.428
7 -2.233 -1.609 -0.595 -0.595 -0.350
8 -2.407 -1.892 -0.355 -0.355 -0.278
9 -2.586 -2.253 -0.220 -0.206 -0.206
10 -2.836 -2.678 -0.183 -0.084 -0.084
11 -3.237 -2.709 -0.170 -0.036 -0.036
12 -3.183 -2.671 -0.208 -0.065 -0.035
13 -3.016 -2.470 -0.315 -0.151 -0.031
14 -2.819 -2.418 -0.464 -0.298 -0.029
15 -2.518 -2.182 -0.634 -0.454 -0.005
16 -2.426 -1.835 -0.710 -0.614 0.036
17 -2.258 -1.946 -0.728 -0.627 -0.053
18 -2.145 -2.085 -0.784 -0.517 -0.152
19 -2.423 -1.903 -0.918 -0.399 -0.198
20 -2.797 -1.669 -1.115 -0.277 -0.177
21 -3.076 -1.528 -1.250 -0.187 -0.152
22 -3.266 -1.426 -1.360 -0.148 -0.140
23 -3.376 -1.492 -1.492 -0.138 -0.138
24 -2.738 -1.467 -1.467 -0.190 -0.190
25 -2.218 -1.286 -1.286 -0.325 -0.325
26 -1.878 -1.238 -1.238 -0.522 -0.522
27 -1.692 -1.206 -1.206 -0.662 -0.662
28 -1.531 -1.257 -1.257 -0.683 -0.683
29 -1.263 -1.142 -1.142 -0.533 -0.533
30 -1.009 -1.009 -1.009 -0.496 -0.496
31 -1.336 -1.272 -1.191 -0.571 -0.536
32 -1.424 -1.231 -1.199 -0.650 -0.559
33 -1.594 -1.227 -1.132 -0.816 -0.550
34 -1.711 -1.125 -1.110 -0.898 -0.473
35 -1.808 -1.164 -0.997 -0.897 -0.322
36 -1.884 -1.468 -0.956 -0.902 -0.262
37 -1.958 -1.674 -0.990 -0.758 -0.234
38 -1.897 -1.890 -0.939 -0.606 -0.283
39 -2.135 -1.737 -0.834 -0.461 -0.445
40 -2.369 -1.493 -0.701 -0.683 -0.330
41 -2.597 -2.392 -0.502 -0.218 -0.098
Print the psichi coefficients in data.plowann
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
number of Gamma centered plane waves 108
number of Gamma centered shells 108
number of bands 2
maximum angular momentum components 3
Conjugate gradient eigenvalues
k eigenvalues [Hartree]
1 -3.7754 -2.3217
2 -3.7754 -2.3221
3 -3.7754 -2.3226
4 -3.7753 -2.3231
5 -3.7752 -2.3237
6 -3.7750 -2.3243
7 -3.7749 -2.3249
8 -3.7748 -2.3253
9 -3.7747 -2.3258
10 -3.7747 -2.3262
11 -3.7746 -2.3263
12 -3.7746 -2.3263
13 -3.7746 -2.3261
14 -3.7746 -2.3258
15 -3.7746 -2.3252
16 -3.7746 -2.3248
17 -3.7746 -2.3251
18 -3.7747 -2.3254
19 -3.7747 -2.3257
20 -3.7747 -2.3260
21 -3.7748 -2.3263
22 -3.7748 -2.3264
23 -3.7748 -2.3265
24 -3.7749 -2.3263
25 -3.7749 -2.3257
26 -3.7751 -2.3248
27 -3.7752 -2.3240
28 -3.7753 -2.3231
29 -3.7754 -2.3223
30 -3.7754 -2.3217
31 -3.7754 -2.3222
32 -3.7754 -2.3226
33 -3.7753 -2.3233
34 -3.7752 -2.3239
35 -3.7751 -2.3243
36 -3.7750 -2.3248
37 -3.7749 -2.3253
38 -3.7748 -2.3254
39 -3.7747 -2.3253
40 -3.7747 -2.3251
41 -3.7746 -2.3254
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)a(n',k,G) = 0.000000
max sum_G a(n,k,G)a(n',k,G) = 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.570E-12; max= 99.519E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 6.822000000000 6.822000000000 6.822000000000 bohr
= 3.610046917001 3.610046917001 3.610046917001 angstroms
prteigrs : about to open file t76o_DS4_EIG
Eigenvalues (hartree) for nkpt= 41 k points:
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911
0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050
1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497
2.89780 2.89780 2.89780 3.19753 3.19753 3.41819
kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0500 0.0500 (reduced coord)
-3.77543 -2.32212 -2.32207 -2.32207 -0.12624 0.08676 0.08897 0.08897
0.11480 0.11594 1.02861 1.10313 1.10313 1.13459 1.24505 1.27204
1.27204 1.39802 1.49505 1.61671 1.61671 1.62640 1.74375 2.43937
2.83107 2.87321 2.87321 3.16629 3.26072 3.33972
kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.0000 0.1000 0.1000 (reduced coord)
-3.77537 -2.32265 -2.32225 -2.32225 -0.11320 0.08249 0.08891 0.08891
0.10801 0.11684 0.99419 1.03215 1.03215 1.08914 1.30801 1.33289
1.34744 1.34744 1.49027 1.63157 1.64330 1.64330 1.86382 2.48559
2.72034 2.82805 2.82805 3.07417 3.27740 3.27740
kpt# 4, nband= 30, wtk= 1.00000, kpt= 0.0000 0.1500 0.1500 (reduced coord)
-3.77527 -2.32314 -2.32245 -2.32245 -0.09200 0.07645 0.09307 0.09307
0.10325 0.11893 0.95905 0.96356 0.96356 1.03567 1.21908 1.39045
1.42473 1.42473 1.56067 1.64163 1.68808 1.68808 1.97474 2.55963
2.60420 2.75341 2.75341 2.97969 3.24569 3.24569
kpt# 5, nband= 30, wtk= 1.00000, kpt= 0.0000 0.2000 0.2000 (reduced coord)
-3.77516 -2.32371 -2.32281 -2.32281 -0.06378 0.06923 0.09793 0.09793
0.09962 0.11772 0.89887 0.89887 0.92828 0.97000 1.12275 1.48651
1.50156 1.50156 1.63911 1.65104 1.75037 1.75037 2.07384 2.49125
2.65041 2.65747 2.65747 2.89627 3.21953 3.21956
kpt# 6, nband= 30, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
-3.77503 -2.32432 -2.32307 -2.32307 -0.03146 0.06155 0.09835 0.10565
0.10565 0.12047 0.84102 0.84102 0.88250 0.90297 1.05994 1.57830
1.57830 1.59415 1.66900 1.71362 1.82901 1.82901 2.16614 2.38629
2.55261 2.55261 2.69904 2.88760 3.14303 3.14599
kpt# 7, nband= 30, wtk= 1.00000, kpt= 0.0000 0.3000 0.3000 (reduced coord)
-3.77490 -2.32487 -2.32331 -2.32331 -0.00184 0.05415 0.10796 0.11434
0.11434 0.12333 0.78167 0.79055 0.79055 0.88309 1.02419 1.65640
1.65640 1.69084 1.71234 1.78173 1.92128 1.92128 2.24193 2.29141
2.44524 2.44524 2.68092 2.98603 2.98817 3.00594
kpt# 8, nband= 30, wtk= 1.00000, kpt= 0.0000 0.3500 0.3500 (reduced coord)
-3.77479 -2.32529 -2.32351 -2.32351 0.01575 0.04772 0.12315 0.12315
0.12597 0.13756 0.68032 0.74892 0.74892 0.86826 1.00343 1.71552
1.73731 1.73731 1.84030 1.84166 2.02366 2.02366 2.20882 2.28091
2.34000 2.34000 2.69119 2.80952 2.85456 2.85456
kpt# 9, nband= 30, wtk= 1.00000, kpt= 0.0000 0.4000 0.4000 (reduced coord)
-3.77470 -2.32580 -2.32375 -2.32375 0.02079 0.04118 0.12810 0.12863
0.12863 0.18466 0.58614 0.71736 0.71736 0.85803 0.99135 1.74061
1.82159 1.82159 1.89112 1.97539 2.11834 2.11834 2.14179 2.24535
2.24535 2.27584 2.62867 2.70498 2.70498 2.76076
kpt# 10, nband= 30, wtk= 1.00000, kpt= 0.0000 0.4500 0.4500 (reduced coord)
-3.77465 -2.32622 -2.32388 -2.32388 0.01753 0.03778 0.12948 0.13312
0.13312 0.23520 0.50915 0.69771 0.69771 0.85205 0.98522 1.76108
1.90949 1.90949 1.91970 2.09593 2.09901 2.09901 2.11670 2.25621
2.27800 2.27800 2.46241 2.56500 2.56500 2.85766
kpt# 11, nband= 30, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-3.77463 -2.32631 -2.32392 -2.32392 0.01722 0.03664 0.12996 0.13488
0.13488 0.26134 0.47457 0.69105 0.69105 0.85009 0.98334 1.76937
1.93239 1.98086 1.98086 2.02998 2.02998 2.07914 2.22072 2.24632
2.35030 2.35472 2.35472 2.47385 2.47385 2.92108
kpt# 12, nband= 30, wtk= 1.00000, kpt= 0.0500 0.5000 0.5500 (reduced coord)
-3.77463 -2.32625 -2.32395 -2.32390 0.01922 0.03805 0.12812 0.12856
0.13492 0.27227 0.47615 0.66157 0.67418 0.88508 1.01037 1.71946
1.87847 1.93866 1.98181 2.03090 2.09742 2.11486 2.21168 2.27961
2.28748 2.37106 2.43803 2.45808 2.49137 2.94036
kpt# 13, nband= 30, wtk= 1.00000, kpt= 0.1000 0.5000 0.6000 (reduced coord)
-3.77463 -2.32608 -2.32403 -2.32379 0.02536 0.04543 0.11272 0.12461
0.13505 0.30015 0.48105 0.60528 0.63698 0.95805 1.07768 1.60490
1.81134 1.87273 1.98439 2.03151 2.12296 2.19144 2.22715 2.25420
2.33253 2.41983 2.45855 2.53643 2.54207 2.99042
kpt# 14, nband= 30, wtk= 1.00000, kpt= 0.1500 0.5000 0.6500 (reduced coord)
-3.77464 -2.32581 -2.32430 -2.32383 0.03259 0.04734 0.09499 0.11913
0.13514 0.33825 0.48954 0.54547 0.59723 1.04540 1.16638 1.48100
1.67899 1.88935 1.98734 2.01793 2.11778 2.17088 2.19991 2.34546
2.35397 2.44403 2.57817 2.59336 2.64332 3.05281
kpt# 15, nband= 30, wtk= 1.00000, kpt= 0.2000 0.5000 0.7000 (reduced coord)
-3.77464 -2.32525 -2.32455 -2.32383 0.04367 0.05602 0.07990 0.11289
0.13600 0.38320 0.48768 0.50173 0.56402 1.14256 1.26097 1.36104
1.56116 1.91851 1.98882 1.99008 2.11845 2.15952 2.21175 2.29911
2.36844 2.62217 2.64893 2.69467 2.75105 2.98921
kpt# 16, nband= 30, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
-3.77463 -2.32479 -2.32479 -2.32375 0.04704 0.06878 0.06878 0.11012
0.13752 0.43342 0.43342 0.51074 0.54766 1.24817 1.24817 1.32033
1.49501 1.95291 1.95291 1.99117 2.11766 2.16163 2.25208 2.25208
2.37342 2.67829 2.75816 2.79908 2.79908 2.88900
kpt# 17, nband= 30, wtk= 1.00000, kpt= 0.2857 0.5000 0.7143 (reduced coord)
-3.77465 -2.32509 -2.32493 -2.32374 0.04545 0.06469 0.06701 0.10946
0.13425 0.40053 0.41817 0.54864 0.57513 1.20931 1.24432 1.36512
1.50642 1.83260 1.92244 2.05452 2.11247 2.12555 2.24992 2.29765
2.44800 2.62075 2.72251 2.79064 2.82396 2.85359
kpt# 18, nband= 30, wtk= 1.00000, kpt= 0.3214 0.5000 0.6786 (reduced coord)
-3.77467 -2.32537 -2.32468 -2.32356 0.05014 0.05737 0.07058 0.10739
0.13060 0.35044 0.39346 0.61474 0.63599 1.15552 1.23463 1.43928
1.53822 1.69274 1.83556 2.01218 2.06544 2.22819 2.27293 2.37324
2.55354 2.57889 2.68651 2.70066 2.79382 2.88863
kpt# 19, nband= 30, wtk= 1.00000, kpt= 0.3571 0.5000 0.6429 (reduced coord)
-3.77471 -2.32567 -2.32421 -2.32335 0.04715 0.05900 0.07677 0.10248
0.12891 0.30231 0.37381 0.68967 0.71250 1.10747 1.22213 1.52000
1.55875 1.58256 1.72307 1.96610 2.03786 2.31367 2.32201 2.34812
2.57394 2.60590 2.65690 2.69815 2.80962 2.90153
kpt# 20, nband= 30, wtk= 1.00000, kpt= 0.3929 0.5000 0.6071 (reduced coord)
-3.77474 -2.32602 -2.32371 -2.32307 0.03339 0.07028 0.08752 0.09521
0.12971 0.25844 0.36058 0.77112 0.79850 1.06839 1.20745 1.42528
1.57184 1.61362 1.67529 1.92756 2.01760 2.24189 2.36189 2.41115
2.46159 2.62219 2.71273 2.73582 2.88037 2.91400
kpt# 21, nband= 30, wtk= 1.00000, kpt= 0.4286 0.5000 0.5714 (reduced coord)
-3.77478 -2.32627 -2.32320 -2.32294 0.02316 0.07819 0.09025 0.10162
0.13060 0.21956 0.35272 0.85748 0.89031 1.03977 1.18797 1.30299
1.47202 1.70696 1.73741 1.90083 1.99460 2.13637 2.34753 2.43656
2.47798 2.60630 2.72798 2.75740 2.83417 2.98830
kpt# 22, nband= 30, wtk= 1.00000, kpt= 0.4643 0.5000 0.5357 (reduced coord)
-3.77481 -2.32644 -2.32292 -2.32283 0.01617 0.08339 0.08621 0.11891
0.13105 0.18688 0.34862 0.94384 0.98025 1.02501 1.15602 1.19195
1.39184 1.80113 1.80896 1.88774 1.96142 2.02776 2.27814 2.49544
2.51809 2.60110 2.70555 2.76667 2.78379 3.04486
kpt# 23, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.77483 -2.32650 -2.32295 -2.32295 0.01213 0.08136 0.08136 0.13111
0.13111 0.16950 0.34720 0.98829 1.03590 1.03590 1.12224 1.12224
1.36122 1.85094 1.85094 1.91973 1.92985 1.92985 2.24812 2.52411
2.52411 2.60178 2.67996 2.76531 2.76531 3.04205
kpt# 24, nband= 30, wtk= 1.00000, kpt= 0.4286 0.4286 0.4286 (reduced coord)
-3.77486 -2.32626 -2.32291 -2.32291 0.01026 0.08230 0.08230 0.12920
0.12920 0.13928 0.39363 0.99364 1.03550 1.03550 1.13618 1.13618
1.35695 1.75338 1.75338 1.87974 2.03784 2.03784 2.30586 2.40534
2.43293 2.43293 2.86470 2.86470 2.88562 3.02789
kpt# 25, nband= 30, wtk= 1.00000, kpt= 0.3571 0.3571 0.3571 (reduced coord)
-3.77494 -2.32568 -2.32261 -2.32261 -0.00265 0.08892 0.08892 0.09693
0.12427 0.12427 0.49010 1.00878 1.03828 1.03828 1.17430 1.17430
1.34516 1.63949 1.63949 1.80122 2.18199 2.18950 2.18950 2.28615
2.28615 2.43767 2.95224 3.00724 3.03967 3.03967
kpt# 26, nband= 30, wtk= 1.00000, kpt= 0.2857 0.2857 0.2857 (reduced coord)
-3.77506 -2.32481 -2.32252 -2.32252 -0.03453 0.07979 0.09069 0.09069
0.11700 0.11700 0.60632 1.02982 1.04726 1.04726 1.22887 1.22887
1.32925 1.53159 1.53159 1.72686 1.97203 2.13734 2.13734 2.34906
2.34906 2.56670 2.86503 2.96801 3.19015 3.19015
kpt# 27, nband= 30, wtk= 1.00000, kpt= 0.2143 0.2143 0.2143 (reduced coord)
-3.77520 -2.32395 -2.32237 -2.32237 -0.07288 0.07726 0.09189 0.09189
0.11187 0.11187 0.73433 1.05139 1.06529 1.06529 1.29047 1.29047
1.31517 1.44481 1.44481 1.65887 1.78265 1.99357 1.99357 2.51387
2.51387 2.58072 2.91077 2.93340 3.25669 3.25669
kpt# 28, nband= 30, wtk= 1.00000, kpt= 0.1429 0.1429 0.1429 (reduced coord)
-3.77533 -2.32311 -2.32222 -2.32222 -0.10416 0.08048 0.08999 0.08999
0.11109 0.11109 0.86978 1.06817 1.09249 1.09249 1.30609 1.30609
1.30698 1.42991 1.42991 1.55933 1.65743 1.85843 1.85843 2.50834
2.67742 2.67742 2.90723 3.07508 3.24780 3.24780
kpt# 29, nband= 30, wtk= 1.00000, kpt= 0.0714 0.0714 0.0714 (reduced coord)
-3.77541 -2.32226 -2.32184 -2.32184 -0.12392 0.08982 0.09423 0.09423
0.11661 0.11661 0.99946 1.08826 1.12894 1.12894 1.25492 1.25492
1.28808 1.42824 1.51279 1.51279 1.61889 1.73737 1.73737 2.44750
2.82722 2.82722 2.90341 3.22336 3.22336 3.27029
kpt# 30, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.77544 -2.32172 -2.32172 -2.32172 -0.13064 0.09911 0.09911 0.09911
0.11797 0.11797 1.04608 1.15547 1.15547 1.15547 1.22050 1.22050
1.22050 1.38206 1.61271 1.61271 1.61271 1.62759 1.62759 2.42497
2.89780 2.89780 2.89780 3.19753 3.19753 3.41819
kpt# 31, nband= 30, wtk= 1.00000, kpt= 0.0341 0.0341 0.0682 (reduced coord)
-3.77543 -2.32216 -2.32206 -2.32189 -0.12655 0.08708 0.08946 0.09242
0.11522 0.11650 1.02355 1.09194 1.12085 1.16089 1.22080 1.25437
1.28288 1.40552 1.51098 1.56051 1.61650 1.67968 1.72954 2.43824
2.83398 2.87913 2.88037 3.19335 3.23497 3.32388
kpt# 32, nband= 30, wtk= 1.00000, kpt= 0.0682 0.0682 0.1364 (reduced coord)
-3.77537 -2.32264 -2.32221 -2.32193 -0.11442 0.08385 0.09095 0.09226
0.11231 0.11570 0.95731 1.00185 1.11653 1.17729 1.22739 1.25643
1.37726 1.41368 1.46672 1.53343 1.64241 1.74381 1.84354 2.47847
2.71302 2.84047 2.85079 3.18174 3.22171 3.24919
kpt# 33, nband= 30, wtk= 1.00000, kpt= 0.1023 0.1023 0.2045 (reduced coord)
-3.77529 -2.32327 -2.32246 -2.32212 -0.09467 0.07762 0.09112 0.09519
0.10619 0.11642 0.87785 0.91391 1.13536 1.20159 1.22293 1.23782
1.32234 1.47238 1.48222 1.59586 1.68856 1.81138 1.96236 2.51666
2.58471 2.78269 2.80801 3.11312 3.17145 3.17996
kpt# 34, nband= 30, wtk= 1.00000, kpt= 0.1364 0.1364 0.2727 (reduced coord)
-3.77518 -2.32385 -2.32270 -2.32222 -0.06821 0.07330 0.09486 0.09649
0.10318 0.12114 0.79905 0.83192 1.16602 1.17369 1.20381 1.25408
1.27185 1.48789 1.56132 1.68386 1.76077 1.89229 2.08695 2.38655
2.63371 2.71622 2.76069 3.01139 3.10938 3.18842
kpt# 35, nband= 30, wtk= 1.00000, kpt= 0.1705 0.1705 0.3409 (reduced coord)
-3.77506 -2.32433 -2.32297 -2.32227 -0.03669 0.06975 0.09486 0.09956
0.10324 0.13210 0.72356 0.75735 1.12104 1.13639 1.20578 1.27582
1.30775 1.50424 1.64056 1.75679 1.85950 1.99769 2.21550 2.22585
2.64893 2.71302 2.71712 2.91514 3.07264 3.18981
kpt# 36, nband= 30, wtk= 1.00000, kpt= 0.2045 0.2045 0.4091 (reduced coord)
-3.77496 -2.32480 -2.32354 -2.32259 -0.00387 0.06694 0.08357 0.10108
0.10306 0.14720 0.65180 0.69093 1.06102 1.07160 1.25274 1.30281
1.36126 1.52723 1.71400 1.80749 1.97770 2.04723 2.14170 2.34001
2.58037 2.66659 2.76460 2.82513 3.07818 3.09870
kpt# 37, nband= 30, wtk= 1.00000, kpt= 0.2386 0.2386 0.4773 (reduced coord)
-3.77486 -2.32526 -2.32398 -2.32280 0.02417 0.06426 0.07647 0.09981
0.10834 0.17367 0.58476 0.63378 0.99003 1.02806 1.30795 1.33640
1.42450 1.55977 1.78678 1.85403 1.89216 2.10346 2.28097 2.42210
2.56400 2.62481 2.74011 2.77135 2.92495 3.04762
kpt# 38, nband= 30, wtk= 1.00000, kpt= 0.2727 0.2727 0.5455 (reduced coord)
-3.77477 -2.32539 -2.32438 -2.32300 0.04242 0.06673 0.06853 0.10169
0.11392 0.21555 0.52226 0.58674 0.92468 0.99243 1.37032 1.37720
1.49451 1.59421 1.74477 1.86136 1.90070 2.23254 2.40709 2.43614
2.58779 2.64167 2.67885 2.75062 2.76356 2.92496
kpt# 39, nband= 30, wtk= 1.00000, kpt= 0.3068 0.3068 0.6136 (reduced coord)
-3.77471 -2.32531 -2.32478 -2.32318 0.04970 0.05989 0.07236 0.10555
0.11925 0.27225 0.46443 0.54984 0.86549 0.96416 1.42526 1.43963
1.55813 1.57011 1.68158 1.93730 1.95071 2.33849 2.36107 2.55539
2.58186 2.61032 2.64844 2.69122 2.73394 2.79555
kpt# 40, nband= 30, wtk= 1.00000, kpt= 0.3409 0.3409 0.6818 (reduced coord)
-3.77467 -2.32514 -2.32504 -2.32335 0.04866 0.05165 0.08131 0.11109
0.12407 0.34064 0.41147 0.52255 0.81324 0.94236 1.42677 1.48083
1.51573 1.65044 1.72868 2.00625 2.01295 2.31376 2.37399 2.46321
2.53057 2.61789 2.62570 2.64105 2.75212 2.77265
kpt# 41, nband= 30, wtk= 1.00000, kpt= 0.3750 0.3750 0.7500 (reduced coord)
-3.77465 -2.32544 -2.32455 -2.32348 0.04075 0.04829 0.09478 0.11774
0.12820 0.36380 0.41712 0.50433 0.76889 0.92571 1.29333 1.54382
1.59896 1.73471 1.79453 2.06910 2.08726 2.26825 2.32740 2.34038
2.50899 2.54650 2.55831 2.56092 2.65938 2.86602
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.8220000000E+00 6.8220000000E+00 6.8220000000E+00 Bohr
amu 6.35460000E+01
chkprim 0
ecut 8.00000000E+00 Hartree
etotal1 -1.9742605583E+02
etotal2 -1.9742605583E+02
etotal3 -1.9742605583E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 2
getden4 2
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 0
iatsph3 1
iatsph4 1
iscf1 17
iscf2 17
iscf3 17
iscf4 -2
istwfk1 1 0 0 0
istwfk2 1 0 0 0 0 0 0 0 0 0
0 0 0 0
istwfk3 1 0 0 0 0 0 0 0 0 0
0 0 0 0
istwfk4 1 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 0 0 0 1
0 0 0 0 0 0 0 0 0 0
0
ixc 7
jdtset 1 2 3 4
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-02 5.00000000E-02
0.00000000E+00 1.00000000E-01 1.00000000E-01
0.00000000E+00 1.50000000E-01 1.50000000E-01
0.00000000E+00 2.00000000E-01 2.00000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
0.00000000E+00 3.00000000E-01 3.00000000E-01
0.00000000E+00 3.50000000E-01 3.50000000E-01
0.00000000E+00 4.00000000E-01 4.00000000E-01
0.00000000E+00 4.50000000E-01 4.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-02 5.00000000E-01 5.50000000E-01
1.00000000E-01 5.00000000E-01 6.00000000E-01
1.50000000E-01 5.00000000E-01 6.50000000E-01
2.00000000E-01 5.00000000E-01 7.00000000E-01
2.50000000E-01 5.00000000E-01 7.50000000E-01
2.85714286E-01 5.00000000E-01 7.14285714E-01
3.21428571E-01 5.00000000E-01 6.78571429E-01
3.57142857E-01 5.00000000E-01 6.42857143E-01
3.92857143E-01 5.00000000E-01 6.07142857E-01
4.28571429E-01 5.00000000E-01 5.71428571E-01
4.64285714E-01 5.00000000E-01 5.35714286E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
4.28571429E-01 4.28571429E-01 4.28571429E-01
3.57142857E-01 3.57142857E-01 3.57142857E-01
2.85714286E-01 2.85714286E-01 2.85714286E-01
2.14285714E-01 2.14285714E-01 2.14285714E-01
1.42857143E-01 1.42857143E-01 1.42857143E-01
7.14285714E-02 7.14285714E-02 7.14285714E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
3.40909091E-02 3.40909091E-02 6.81818182E-02
6.81818182E-02 6.81818182E-02 1.36363636E-01
1.02272727E-01 1.02272727E-01 2.04545455E-01
1.36363636E-01 1.36363636E-01 2.72727273E-01
1.70454545E-01 1.70454545E-01 3.40909091E-01
2.04545455E-01 2.04545455E-01 4.09090909E-01
2.38636364E-01 2.38636364E-01 4.77272727E-01
2.72727273E-01 2.72727273E-01 5.45454545E-01
3.06818182E-01 3.06818182E-01 6.13636364E-01
3.40909091E-01 3.40909091E-01 6.81818182E-01
3.75000000E-01 3.75000000E-01 7.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 -5
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen1 1.44716474E+01
kptrlen2 1.44716474E+01
kptrlen3 1.44716474E+01
kptrlen4 3.00000000E+01
kssform1 1
kssform2 1
kssform3 3
kssform4 3
P mkmem1 4
P mkmem2 14
P mkmem3 14
P mkmem4 41
natom 1
natsph3 1
natsph4 1
nband1 30
nband2 30
nband3 30
nband4 30
nbandkss1 0
nbandkss2 0
nbandkss3 2
nbandkss4 2
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 2
ndtset 4
ngfft 15 15 15
ngfftdg 16 16 16
nkpt1 4
nkpt2 14
nkpt3 14
nkpt4 41
nline1 5
nline2 3
nline3 5
nline4 5
nnsclo1 2
nnsclo2 3
nnsclo3 2
nnsclo4 2
nstep 20
nsym1 48
nsym2 1
nsym3 1
nsym4 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 1.999917
1.999917 1.999917 1.986057 1.986057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999993
1.999993 1.999993 1.947316 1.947316 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.974143 1.974143 1.906066 1.902693 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.998509 1.945573 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 1.999917
1.999917 1.999917 1.986059 1.986058 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999993
1.999993 1.999993 1.947329 1.947328 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999993
1.999993 1.999993 1.947329 1.947328 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.974151 1.974151 1.906083 1.902585 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 1.999917
1.999917 1.999917 1.986059 1.986058 0.000000 0.000000
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occopt 3
pawecutdg 1.20000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 0
pawfatbnd3 0
pawfatbnd4 1
pawovlp -1.0000000000E+00
pawprtvol 3
plowan_bandi1 0
plowan_bandi2 0
plowan_bandi3 5
plowan_bandi4 5
plowan_bandf1 0
plowan_bandf2 0
plowan_bandf3 10
plowan_bandf4 10
plowan_compute1 0
plowan_compute2 0
plowan_compute3 1
plowan_compute4 1
plowan_natom1 0
plowan_natom2 0
plowan_natom3 1
plowan_natom4 1
plowan_nt1 0
plowan_nt2 0
plowan_nt3 2
plowan_nt4 0
plowan_realspace1 0
plowan_realspace2 0
plowan_realspace3 1
plowan_realspace4 0
plowan_it3 0 0 0 1 0 0
plowan_iatom3 1
plowan_iatom4 1
plowan_nbl3 1
plowan_nbl4 1
plowan_lcalc3 2
plowan_lcalc4 2
plowan_projcalc3 5
plowan_projcalc4 5
prtdos1 0
prtdos2 0
prtdos3 3
prtdos4 0
rprim 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 225
spgroup2 1
spgroup3 1
spgroup4 1
strten1 4.5486692390E-03 4.5486692390E-03 4.5486692390E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.5505574266E-03 4.5505279699E-03 4.5505123899E-03
3.5207239937E-10 -6.4606994845E-08 -5.1983996330E-08
strten3 4.5505622675E-03 4.5505330916E-03 4.5505178573E-03
2.7411561396E-10 -6.4354606326E-08 -5.1776284628E-08
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symafm2 1
symafm3 1
symafm4 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symrel2 1 0 0 0 1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1
symrel4 1 0 0 0 1 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-10
tsmear 3.67490000E-03 Hartree
typat 1
useylm 1
wtk1 0.03704 0.29630 0.22222 0.44444
wtk2 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407
wtk3 0.03704 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407 0.07407 0.07407 0.07407 0.07407
0.07407 0.07407
wtk4 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000
znucl 29.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
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] 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
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 7.1 wall= 7.5
================================================================================
Calculation completed.
.Delivered 16 WARNINGs and 23 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.1 wall= 7.5
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