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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t07/t07.abi
- output file -> t07.abo
- root for input files -> t07i
- root for output files -> t07o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 4
mpw = 486 nfft = 8000 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 9.905 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.447 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 1
mpw = 231 nfft = 8000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 9.418 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.055 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 3 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 4
mpw = 486 nfft = 8000 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 9.905 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.447 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 4 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 4
mpw = 486 nfft = 8000 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 9.905 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.447 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 5 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 4
mpw = 486 nfft = 8000 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 9.905 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.447 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 6 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 6
mpw = 486 nfft = 8000 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.055 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.669 Mbytes ; DEN or POT disk file : 0.208 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 7.6533908382E+00 7.6533908382E+00 7.6533908382E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 2
getden4 0
getden5 0
getden6 0
istwfk2 2
ixc 11
ixcpositron1 1
ixcpositron2 2
ixcpositron3 2
ixcpositron4 11
ixcpositron5 11
ixcpositron6 11
jdtset 1 2 3 4 5 6
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptopt1 1
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen1 3.06135634E+01
kptrlen2 3.00000000E+01
kptrlen3 3.06135634E+01
kptrlen4 3.06135634E+01
kptrlen5 3.06135634E+01
kptrlen6 3.06135634E+01
P mkmem1 4
P mkmem2 1
P mkmem3 4
P mkmem4 4
P mkmem5 4
P mkmem6 6
natom 4
nband1 15
nband2 15
nband3 15
nband4 15
nband5 15
nband6 15
ndtset 6
ngfft 20 20 20
ngfftdg 30 30 30
nkpt1 4
nkpt2 1
nkpt3 4
nkpt4 4
nkpt5 4
nkpt6 6
nstep 50
nsym1 192
nsym2 192
nsym3 192
nsym4 192
nsym5 192
nsym6 8
ntypat 1
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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
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0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ2 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
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
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0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
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
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
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
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
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
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
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
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occopt 7
optforces1 0
optforces2 0
optforces3 0
optforces4 0
optforces5 0
optforces6 1
optstress 0
pawecutdg 1.50000000E+01 Hartree
positron1 0
positron2 1
positron3 2
positron4 -1
positron5 -10
positron6 -10
posnstep 4
postoldfe1 1.00000000E-06 Hartree
postoldfe2 1.00000000E-06 Hartree
postoldfe3 1.00000000E-06 Hartree
postoldfe4 1.00000000E-06 Hartree
postoldfe5 1.00000000E-06 Hartree
postoldfe6 0.00000000E+00 Hartree
postoldff1 0.00000000E+00
postoldff2 0.00000000E+00
postoldff3 0.00000000E+00
postoldff4 0.00000000E+00
postoldff5 0.00000000E+00
postoldff6 1.50000000E-03
prteig 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 0
spgroup3 0
spgroup4 0
spgroup5 0
spgroup6 99
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm3 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm5 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm6 1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
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0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
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-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
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symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
tnons5 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
tolvrs 2.00000000E-10
typat 1 1 1 1
useylm 1
wtk1 0.12500 0.37500 0.37500 0.12500
wtk2 1.00000
wtk3 0.12500 0.37500 0.37500 0.12500
wtk4 0.12500 0.37500 0.37500 0.12500
wtk5 0.12500 0.37500 0.37500 0.12500
wtk6 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0655000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9032293275E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.1000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 4, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 486, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
- 13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.95286598E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 484.000 483.982
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.3732636956513 -8.373E+00 1.010E-01 9.681E-01
ETOT 2 -8.3952441716183 -2.198E-02 1.856E-04 1.971E-01
ETOT 3 -8.3913619496043 3.882E-03 3.854E-05 2.293E-04
ETOT 4 -8.3913538752405 8.074E-06 1.329E-05 2.295E-05
ETOT 5 -8.3913511625837 2.713E-06 1.510E-05 3.485E-07
ETOT 6 -8.3913513909476 -2.284E-07 6.109E-06 1.638E-08
ETOT 7 -8.3913514306334 -3.969E-08 8.715E-06 2.376E-10
ETOT 8 -8.3913514138219 1.681E-08 3.454E-06 2.864E-13
At SCF step 8 nres2 = 2.86E-13 < tolvrs= 2.00E-10 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: 1.681E-08, res2: 2.864E-13, residm: 3.454E-06, diffor: 0.000E+00, }
etotal : -8.39135141E+00
entropy : 0.00000000E+00
fermie : 2.59658281E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.38246013
2 1.62419 0.38246013
3 1.62419 0.38246013
4 1.62419 0.38246013
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.184294742828390
Compensation charge over fine fft grid = 0.184319159199952
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.12643 0.15757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15757 0.19426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.05142 0.00000 0.00000 0.05972 0.00000 0.00000
0.00000 0.00000 0.00000 0.05142 0.00000 0.00000 0.05972 0.00000
0.00000 0.00000 0.00000 0.00000 0.05142 0.00000 0.00000 0.05972
0.00000 0.00000 0.05972 0.00000 0.00000 0.06834 0.00000 0.00000
0.00000 0.00000 0.00000 0.05972 0.00000 0.00000 0.06834 0.00000
0.00000 0.00000 0.00000 0.00000 0.05972 0.00000 0.00000 0.06834
Atom # 4
0.12643 0.15757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15757 0.19426 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.05142 0.00000 0.00000 0.05972 0.00000 0.00000
0.00000 0.00000 0.00000 0.05142 0.00000 0.00000 0.05972 0.00000
0.00000 0.00000 0.00000 0.00000 0.05142 0.00000 0.00000 0.05972
0.00000 0.00000 0.05972 0.00000 0.00000 0.06834 0.00000 0.00000
0.00000 0.00000 0.00000 0.05972 0.00000 0.00000 0.06834 0.00000
0.00000 0.00000 0.00000 0.00000 0.05972 0.00000 0.00000 0.06834
Augmentation waves occupancies Rhoij:
Atom # 1
1.94226 -0.33079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.33079 0.10611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274 0.00000 0.00000
0.00000 0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274 0.00000
0.00000 0.00000 0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274
0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244 0.00000 0.00000
0.00000 0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244 0.00000
0.00000 0.00000 0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244
Atom # 4
1.94226 -0.33079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.33079 0.10611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274 0.00000 0.00000
0.00000 0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274 0.00000
0.00000 0.00000 0.00000 0.00000 1.32737 0.00000 0.00000 -0.29274
0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244 0.00000 0.00000
0.00000 0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244 0.00000
0.00000 0.00000 0.00000 0.00000 -0.29274 0.00000 0.00000 0.08244
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.219E-09; max= 34.535E-07
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.02500000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.25966 Average Vxc (hartree)= -0.37422
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.13767 0.10297 0.10297 0.10297 0.26967 0.26967 0.26967 0.33709
0.33709 0.33709 0.47123 0.47123 0.47123 0.53055 0.53055
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.15689 0.15689 0.15689 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 : 3.49196574538096E+00
hartree : 1.41259343611476E-02
xc : -8.51744386222741E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
local_psp : 4.22517331545692E-01
spherical_terms : 6.54998649701281E+00
internal : -8.38635656514293E+00
'-kT*entropy' : -4.98773715957249E-03
total_energy : -8.39134430230250E+00
total_energy_eV : -2.28340090911377E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.11989340522461E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
xc_dc : -4.14398418310329E+00
spherical_terms : 4.98523531243244E+00
internal : -8.38636367666236E+00
'-kT*entropy' : -4.98773715957249E-03
total_energy_dc : -8.39135141382193E+00
total_energy_dc_eV : -2.28340284425662E+02
...
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 1, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 231, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
- 13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 461.000 461.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5723797971782 -8.572E+00 5.921E-02 4.869E-02
ETOT 2 -8.5684741609247 3.906E-03 1.127E-02 1.080E-02
ETOT 3 -8.5664555509840 2.019E-03 9.729E-03 7.142E-05
ETOT 4 -8.5664292976611 2.625E-05 3.588E-03 2.664E-06
ETOT 5 -8.5664845831119 -5.529E-05 2.614E-03 1.256E-08
ETOT 6 -8.5664829849374 1.598E-06 1.377E-03 9.301E-10
ETOT 7 -8.5664831901926 -2.053E-07 4.313E-04 1.555E-10
At SCF step 7 nres2 = 1.55E-10 < tolvrs= 2.00E-10 =>converged.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: -2.053E-07, res2: 1.555E-10, residm: 4.313E-04, diffor: 0.000E+00, }
etotal : -8.56648319E+00
entropy : 0.00000000E+00
fermie : -1.45865353E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.00308755
2 1.62419 0.00308755
3 1.62419 0.00308755
4 1.62419 0.00308755
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.001749359641124
Compensation charge over fine fft grid = -0.001749633246793
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the positronic Dij
Atom # 1
1.55479 1.71815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71815 1.89757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68397 0.00000 0.00000 0.70963 0.00000 0.00000
0.00000 0.00000 0.00000 0.68397 0.00000 0.00000 0.70963 0.00000
0.00000 0.00000 0.00000 0.00000 0.68397 0.00000 0.00000 0.70963
0.00000 0.00000 0.70963 0.00000 0.00000 0.73595 0.00000 0.00000
0.00000 0.00000 0.00000 0.70963 0.00000 0.00000 0.73595 0.00000
0.00000 0.00000 0.00000 0.00000 0.70963 0.00000 0.00000 0.73595
Atom # 4
1.55479 1.71815 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71815 1.89757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68397 0.00000 0.00000 0.70963 0.00000 0.00000
0.00000 0.00000 0.00000 0.68397 0.00000 0.00000 0.70963 0.00000
0.00000 0.00000 0.00000 0.00000 0.68397 0.00000 0.00000 0.70963
0.00000 0.00000 0.70963 0.00000 0.00000 0.73595 0.00000 0.00000
0.00000 0.00000 0.00000 0.70963 0.00000 0.00000 0.73595 0.00000
0.00000 0.00000 0.00000 0.00000 0.70963 0.00000 0.00000 0.73595
Augmentation waves occupancies Rhoij:
-Note: these are the positronic Rhoij
Atom # 1
2.56135 -2.24259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-2.24259 1.96349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Atom # 4
2.56135 -2.24259 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-2.24259 1.96349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
# Electron-positron correlation provided by Puska, Seitsonen, and Nieminen
Ref: M.J. Puska, A.P. Seitsonen and R.M. Nieminen, Phys. Rev. B 52, 10947 (1994)
# Enhancement factor of Puska, Seitsonen, and Nieminen
Ref.: M.J. Puska, A.P. Seitsonen and R.M. Nieminen, Phys. Rev. B 52, 10947 (1994)
Positron lifetime (ps) = 1.61496503E+02
Positron lifetime with IPM for core elec. (ps) = 1.68512049E+02
Annihilation rate (ns-1) = 6.19208456E+00
Annihilation rate with IPM for core elec. (ns-1) = 5.93429374E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.41093511E-01
Valence contribution to ann.rate (ns-1) = 5.25099105E+00
Core contribution to ann.rate with IPM (ns-1) = 6.48286054E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.28600769E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 5.60724429E+00
Plane-wave valence contribution to ann.rate (ns-1) = 5.24826702E+00
On-site core contribution to ann.rate (ns-1) = 5.82116241E-01
On-site valence contribution to ann.rate (ns-1) = 2.72402401E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 5.44258666E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.59397536E-01
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.647E-06; max= 43.135E-05
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.02500000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = -0.14587 Average Vxc (hartree)= -0.19059
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.14587 0.10213 0.10213 0.10213 0.22755 0.22755 0.22755 0.33402
0.33402 0.33402 0.61257 0.61259 0.61260 0.61323 0.61521
occupation numbers for kpt# 1
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.99273572282338E-01
local_psp : -1.99936987377977E-01
spherical_terms : 1.04737563771240E-02
'-kT*entropy' : -0.00000000000000E+00
positronic : 9.81034128148398E-03
electronic : -8.39135141382193E+00
electron_positron_interaction: -1.84942182086039E-01
total_energy : -8.56648325462649E+00
total_energy_eV : -2.33105864171903E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.45865352937174E-01
spherical_terms : 0.00000000000000E+00
'-kT*entropy' : -0.00000000000000E+00
electron_positron_dc: 1.55675758652523E-01
positronic : 9.81040571534844E-03
electronic : -8.39135141382193E+00
electron_positron_interaction: -1.84942182086039E-01
total_energy_dc : -8.56648319019262E+00
total_energy_dc_eV : -2.33105862418569E+02
...
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 4, nkpt: 4, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 486, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
- 13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 484.000 483.982
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5527309808574 -8.553E+00 1.016E-01 1.027E+00
ETOT 2 -8.5720812902039 -1.935E-02 2.536E-04 2.067E-01
ETOT 3 -8.5675559213434 4.525E-03 8.098E-05 1.812E-04
ETOT 4 -8.5675445211878 1.140E-05 2.527E-05 1.762E-05
ETOT 5 -8.5675409999369 3.521E-06 2.720E-05 1.050E-07
ETOT 6 -8.5675411602077 -1.603E-07 9.906E-06 8.570E-09
ETOT 7 -8.5675412403753 -8.017E-08 1.182E-05 9.100E-11
At SCF step 7 nres2 = 9.10E-11 < tolvrs= 2.00E-10 =>converged.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: -8.017E-08, res2: 9.100E-11, residm: 1.182E-05, diffor: 0.000E+00, }
etotal : -8.56754124E+00
entropy : 0.00000000E+00
fermie : 2.54602002E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.37306087
2 1.62419 0.37306087
3 1.62419 0.37306087
4 1.62419 0.37306087
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.181950168073706
Compensation charge over fine fft grid = 0.181973245067070
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the electronic Dij
Atom # 1
0.12649 0.15759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15759 0.19424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.05148 0.00000 0.00000 0.05975 0.00000 0.00000
0.00000 0.00000 0.00000 0.05148 0.00000 0.00000 0.05975 0.00000
0.00000 0.00000 0.00000 0.00000 0.05148 0.00000 0.00000 0.05975
0.00000 0.00000 0.05975 0.00000 0.00000 0.06835 0.00000 0.00000
0.00000 0.00000 0.00000 0.05975 0.00000 0.00000 0.06835 0.00000
0.00000 0.00000 0.00000 0.00000 0.05975 0.00000 0.00000 0.06835
Atom # 4
0.12649 0.15759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.15759 0.19424 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.05148 0.00000 0.00000 0.05975 0.00000 0.00000
0.00000 0.00000 0.00000 0.05148 0.00000 0.00000 0.05975 0.00000
0.00000 0.00000 0.00000 0.00000 0.05148 0.00000 0.00000 0.05975
0.00000 0.00000 0.05975 0.00000 0.00000 0.06835 0.00000 0.00000
0.00000 0.00000 0.00000 0.05975 0.00000 0.00000 0.06835 0.00000
0.00000 0.00000 0.00000 0.00000 0.05975 0.00000 0.00000 0.06835
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.98234 -0.37401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37401 0.11662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929 0.00000 0.00000
0.00000 0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929 0.00000
0.00000 0.00000 0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929
0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549
Atom # 4
1.98234 -0.37401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37401 0.11662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929 0.00000 0.00000
0.00000 0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929 0.00000
0.00000 0.00000 0.00000 0.00000 1.37504 0.00000 0.00000 -0.32929
0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32929 0.00000 0.00000 0.09549
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
# Electron-positron correlation provided by Puska, Seitsonen, and Nieminen
Ref: M.J. Puska, A.P. Seitsonen and R.M. Nieminen, Phys. Rev. B 52, 10947 (1994)
# Enhancement factor of Puska, Seitsonen, and Nieminen
Ref.: M.J. Puska, A.P. Seitsonen and R.M. Nieminen, Phys. Rev. B 52, 10947 (1994)
Positron lifetime (ps) = 1.60641722E+02
Positron lifetime with IPM for core elec. (ps) = 1.67586647E+02
Annihilation rate (ns-1) = 6.22503286E+00
Annihilation rate with IPM for core elec. (ns-1) = 5.96706252E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.41361840E-01
Valence contribution to ann.rate (ns-1) = 5.28367102E+00
Core contribution to ann.rate with IPM (ns-1) = 6.48286054E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.31877646E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 5.64022822E+00
Plane-wave valence contribution to ann.rate (ns-1) = 5.28097830E+00
On-site core contribution to ann.rate (ns-1) = 5.82111921E-01
On-site valence contribution to ann.rate (ns-1) = 2.69272067E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 5.47538209E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.59397536E-01
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.753E-08; max= 11.822E-06
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.02500000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.25460 Average Vxc (hartree)= -0.37964
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.14321 0.09764 0.09764 0.09764 0.26374 0.26374 0.26374 0.33289
0.33289 0.33289 0.46780 0.46780 0.46780 0.52570 0.52570
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.19631 0.19631 0.19631 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 : 3.47835695069084E+00
hartree : 1.33336138243445E-02
xc : -8.51084138851488E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
local_psp : 4.75497594104296E-01
spherical_terms : 6.50589122716320E+00
'-kT*entropy' : -5.11747995391496E-03
electronic : -8.39038769390224E+00
positronic : 9.81040571534955E-03
electron_positron_interaction: -1.87015188071583E-01
total_energy : -8.56759247625847E+00
total_energy_eV : -2.33136047627517E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.05623438827635E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
xc_dc : -4.14314074097491E+00
spherical_terms : 4.98635205854310E+00
'-kT*entropy' : -5.11747995391496E-03
electron_positron_dc: 6.28435273064705E-02
electronic : -8.39033645801903E+00
positronic : 9.81040571534955E-03
electron_positron_interaction: -1.87015188071583E-01
total_energy_dc : -8.56754124037527E+00
total_energy_dc_eV : -2.33134653428232E+02
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 4, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 486, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
- 13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 484.000 483.982
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION
ETOT 1 -8.3732636956513 -8.373E+00 1.010E-01 9.681E-01
ETOT 2 -8.3952441716183 -2.198E-02 1.856E-04 1.971E-01
ETOT 3 -8.3913619496043 3.882E-03 3.854E-05 2.293E-04
ETOT 4 -8.3913538752405 8.074E-06 1.329E-05 2.295E-05
ETOT 5 -8.3913511625837 2.713E-06 1.510E-05 3.485E-07
ETOT 6 -8.3913513909476 -2.284E-07 6.109E-06 1.638E-08
ETOT 7 -8.3913514306334 -3.969E-08 8.715E-06 2.376E-10
ETOT 8 -8.3913514138219 1.681E-08 3.454E-06 2.864E-13
At SCF step 8 nres2 = 2.86E-13 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 9 -8.5890729382200 -1.977E-01 3.249E-01 4.093E-02
ETOT 10 -8.6121557568708 -2.308E-02 2.645E-02 1.775E-02
ETOT 11 -8.6122195143839 -6.376E-05 2.697E-02 1.984E-04
ETOT 12 -8.6122194763722 3.801E-08 1.516E-02 1.660E-05
ETOT 13 -8.6122194784201 -2.048E-09 3.504E-03 1.027E-07
ETOT 14 -8.6122194783810 3.911E-11 1.462E-03 6.819E-09
ETOT 15 -8.6122194783750 5.922E-12 3.381E-03 1.081E-10
At SCF step 15 nres2 = 1.08E-10 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 16 -8.5608661005663 5.135E-02 2.412E-02 5.844E-02
ETOT 17 -8.6134984158001 -5.263E-02 9.596E-03 1.693E-02
ETOT 18 -8.6133872209621 1.112E-04 5.245E-04 6.420E-03
ETOT 19 -8.6133215170230 6.570E-05 6.120E-05 1.898E-04
ETOT 20 -8.6133198704182 1.647E-06 3.338E-04 9.372E-07
ETOT 21 -8.6133190991475 7.713E-07 4.271E-04 1.135E-08
ETOT 22 -8.6133192411424 -1.420E-07 4.956E-04 6.044E-10
ETOT 23 -8.6133192366253 4.517E-09 1.054E-04 2.925E-11
At SCF step 23 nres2 = 2.93E-11 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 24 -8.5908017731893 2.252E-02 2.577E-01 1.588E-03
ETOT 25 -8.6132617736518 -2.246E-02 2.993E-02 4.490E-04
ETOT 26 -8.6133322020333 -7.043E-05 1.202E-03 2.878E-04
ETOT 27 -8.6133324394273 -2.374E-07 2.173E-03 2.204E-04
ETOT 28 -8.6133324539455 -1.452E-08 1.392E-02 8.933E-05
ETOT 29 -8.6133324551231 -1.178E-09 8.821E-03 2.476E-05
ETOT 30 -8.6133324565600 -1.437E-09 2.040E-03 2.874E-06
ETOT 31 -8.6133324564959 6.411E-11 1.007E-03 7.660E-09
ETOT 32 -8.6133324564908 5.082E-12 2.887E-04 1.138E-10
At SCF step 32 nres2 = 1.14E-10 < tolvrs= 2.00E-10 =>converged.
scprqt: WARNING -
posnstep= 4 was not enough SCF cycles to converge difference between
etotal from electronic calculation and etotal from positronic calculation;
diff= 1.322E-05 exceeds postoldfe= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: 5.082E-12, res2: 1.138E-10, residm: 2.887E-04, diffor: 0.000E+00, }
etotal : -8.61333246E+00
entropy : 0.00000000E+00
fermie : -1.59864893E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.37337291
2 1.62419 0.37337291
3 1.62419 0.37337291
4 1.62419 0.37337291
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.000613124062983
Compensation charge over fine fft grid = -0.000612433471387
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the positronic Dij
Atom # 1
1.54838 1.71136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71136 1.89040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
0.00000 0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
0.00000 0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Atom # 4
1.54838 1.71136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71136 1.89040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
0.00000 0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
0.00000 0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.98018 -0.37180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37180 0.11613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759 0.00000 0.00000
0.00000 0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759 0.00000
0.00000 0.00000 0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759
0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489
Atom # 4
1.98018 -0.37180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37180 0.11613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759 0.00000 0.00000
0.00000 0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759 0.00000
0.00000 0.00000 0.00000 0.00000 1.37199 0.00000 0.00000 -0.32759
0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32759 0.00000 0.00000 0.09489
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
# Zero-positron density limit of Arponen and Pajanne fitted by Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
# Enhancement factor of Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
Positron lifetime (ps) = 1.56602581E+02
Positron lifetime with IPM for core elec. (ps) = 1.61643885E+02
Annihilation rate (ns-1) = 6.38559081E+00
Annihilation rate with IPM for core elec. (ns-1) = 6.18643878E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 8.86482237E-01
Valence contribution to ann.rate (ns-1) = 5.49910857E+00
Core contribution to ann.rate with IPM (ns-1) = 6.48827451E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.53761133E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 5.76326767E+00
Plane-wave valence contribution to ann.rate (ns-1) = 5.49498862E+00
On-site core contribution to ann.rate (ns-1) = 6.18203186E-01
On-site valence contribution to ann.rate (ns-1) = 4.11994906E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 5.65462367E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.23453565E-01
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.865E-07; max= 28.875E-05
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.02500000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.25597 Average Vxc (hartree)= -0.33036
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999
9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999
occupation numbers for kpt# 1
9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999
9.99999 9.99999 9.99999 9.99999 9.99999 9.99999 9.99999
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.47812503097151E+00
hartree : 1.30978363007721E-02
xc : -8.51081992235022E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
local_psp : 4.74604509260681E-01
spherical_terms : 6.50735159807326E+00
'-kT*entropy' : -5.14343180800608E-03
electronic : -8.39029259076812E+00
positronic : 9.29316596247674E-02
electron_positron_interaction: -3.15977713483300E-01
total_energy : -8.61333864462665E+00
total_energy_eV : -2.34380864175108E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.07265636028705E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
xc_dc : -4.14284344242118E+00
spherical_terms : 4.98631954220536E+00
'-kT*entropy' : -5.14343180800608E-03
electron_positron_dc: 4.62327589462244E-02
electronic : -8.39028642400667E+00
positronic : 9.29316596247674E-02
electron_positron_interaction: -3.15977713483300E-01
total_energy_dc : -8.61333247786520E+00
total_energy_dc_eV : -2.34380696368995E+02
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 4, nkpt: 4, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 486, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.gga.uspp.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Aluminium
- 13.00000 3.00000 20050712 znucl, zion, pspdat
7 11 1 0 604 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.62418712
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 604 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 636 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 662 , AA= 0.70145E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 713 , AA= 0.70145E-04 BB= 0.16667E-01
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 484.000 483.982
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION
ETOT 1 -8.3732636956513 -8.373E+00 1.010E-01 9.681E-01
ETOT 2 -8.3952441716183 -2.198E-02 1.856E-04 1.971E-01
ETOT 3 -8.3913619496043 3.882E-03 3.854E-05 2.293E-04
ETOT 4 -8.3913538752405 8.074E-06 1.329E-05 2.295E-05
ETOT 5 -8.3913511625837 2.713E-06 1.510E-05 3.485E-07
ETOT 6 -8.3913513909476 -2.284E-07 6.109E-06 1.638E-08
ETOT 7 -8.3913514306334 -3.969E-08 8.715E-06 2.376E-10
ETOT 8 -8.3913514138219 1.681E-08 3.454E-06 2.864E-13
At SCF step 8 nres2 = 2.86E-13 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 9 -8.5890729382200 -1.977E-01 3.249E-01 4.093E-02
ETOT 10 -8.6121557568708 -2.308E-02 2.645E-02 1.775E-02
ETOT 11 -8.6122195143839 -6.376E-05 2.697E-02 1.984E-04
ETOT 12 -8.6122194763722 3.801E-08 1.516E-02 1.660E-05
ETOT 13 -8.6122194784201 -2.048E-09 3.504E-03 1.027E-07
ETOT 14 -8.6122194783810 3.911E-11 1.462E-03 6.819E-09
ETOT 15 -8.6122194783750 5.922E-12 3.381E-03 1.081E-10
At SCF step 15 nres2 = 1.08E-10 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 16 -8.6133778149101 -1.158E-03 3.671E-05 6.670E-03
ETOT 17 -8.6133340875753 4.373E-05 7.552E-06 1.221E-03
ETOT 18 -8.6133212058135 1.288E-05 2.853E-06 8.151E-06
ETOT 19 -8.6133193847498 1.821E-06 2.639E-06 3.188E-07
ETOT 20 -8.6133191447332 2.400E-07 1.212E-06 8.353E-10
ETOT 21 -8.6133192292517 -8.452E-08 1.167E-06 2.485E-11
At SCF step 21 nres2 = 2.49E-11 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 22 -8.6133321772933 -1.295E-05 8.261E-04 1.531E-05
ETOT 23 -8.6133322840797 -1.068E-07 1.464E-01 3.337E-06
ETOT 24 -8.6133322843887 -3.091E-10 2.426E-03 1.404E-08
ETOT 25 -8.6133322843830 5.791E-12 1.532E-03 7.160E-10
ETOT 26 -8.6133322843814 1.554E-12 1.405E-04 2.383E-11
At SCF step 26 nres2 = 2.38E-11 < tolvrs= 2.00E-10 =>converged.
scprqt: WARNING -
posnstep= 4 was not enough SCF cycles to converge difference between
etotal from electronic calculation and etotal from positronic calculation;
diff= 1.306E-05 exceeds postoldfe= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: 1.554E-12, res2: 2.383E-11, residm: 1.405E-04, diffor: 0.000E+00, }
etotal : -8.61333228E+00
entropy : 0.00000000E+00
fermie : -1.59864863E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.37337300
2 1.62419 0.37337300
3 1.62419 0.37337300
4 1.62419 0.37337300
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.000612392258620
Compensation charge over fine fft grid = -0.000612433513740
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the positronic Dij
Atom # 1
1.54838 1.71136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71136 1.89040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
0.00000 0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
0.00000 0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Atom # 4
1.54838 1.71136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.71136 1.89040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
0.00000 0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
0.00000 0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.98018 -0.37180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37180 0.11613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760 0.00000 0.00000
0.00000 0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760 0.00000
0.00000 0.00000 0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760
0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490
Atom # 4
1.98018 -0.37180 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.37180 0.11613 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760 0.00000 0.00000
0.00000 0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760 0.00000
0.00000 0.00000 0.00000 0.00000 1.37200 0.00000 0.00000 -0.32760
0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32760 0.00000 0.00000 0.09490
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
# Zero-positron density limit of Arponen and Pajanne fitted by Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
# Enhancement factor of Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
Positron lifetime (ps) = 1.56602590E+02
Positron lifetime with IPM for core elec. (ps) = 1.61643896E+02
Annihilation rate (ns-1) = 6.38559042E+00
Annihilation rate with IPM for core elec. (ns-1) = 6.18643837E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 8.86482282E-01
Valence contribution to ann.rate (ns-1) = 5.49910813E+00
Core contribution to ann.rate with IPM (ns-1) = 6.48827491E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.53761088E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 5.76326725E+00
Plane-wave valence contribution to ann.rate (ns-1) = 5.49498820E+00
On-site core contribution to ann.rate (ns-1) = 6.18203223E-01
On-site valence contribution to ann.rate (ns-1) = 4.11993984E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 5.65462325E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.23453571E-01
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.051E-07; max= 14.049E-05
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.02500000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.25597 Average Vxc (hartree)= -0.33036
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.14188 0.09902 0.09902 0.09902 0.26494 0.26494 0.26494 0.33434
0.33434 0.33434 0.46906 0.46906 0.46906 0.52714 0.52714
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.20479 0.20479 0.20479 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: 5, }
comment : Components of total free energy in Hartree
kinetic : 3.47812491705338E+00
hartree : 1.30978423601454E-02
xc : -8.51082000315271E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
local_psp : 4.74603845484440E-01
spherical_terms : 6.50736789425122E+00
'-kT*entropy' : -5.14343189467000E-03
electronic : -8.39027714711432E+00
positronic : 9.29314425853294E-02
electron_positron_interaction: -3.15977468480645E-01
total_energy : -8.61332317300963E+00
total_energy_eV : -2.34380443170998E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.07265675627464E+00
Ewald energy : -1.07831311739987E+01
psp_core : 4.35622962782581E-01
xc_dc : -4.14284345163363E+00
spherical_terms : 4.98631911397202E+00
'-kT*entropy' : -5.14343189467000E-03
electron_positron_dc: 4.62328737341029E-02
electronic : -8.39028635076366E+00
positronic : 9.29314425853294E-02
electron_positron_interaction: -3.15977468480645E-01
total_energy_dc : -8.61333237665898E+00
total_energy_dc_eV : -2.34380693615034E+02
...
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 4, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 486, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6533908 0.0000000 0.0000000 G(1)= 0.1306610 0.0000000 0.0000000
R(2)= 0.0000000 7.6533908 0.0000000 G(2)= 0.0000000 0.1306610 0.0000000
R(3)= 0.0000000 0.0000000 7.6533908 G(3)= 0.0000000 0.0000000 0.1306610
Unit cell volume ucvol= 4.4829271E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.05242
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 15.000 => boxcut(ratio)= 2.24831
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= 18.955903 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 484.000 483.982
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 2.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION
ETOT 1 -8.3747248418257 -8.375E+00 1.040E-01 9.723E-01 1.383E-03 1.383E-03
ETOT 2 -8.3951640256273 -2.044E-02 1.874E-04 1.974E-01 3.969E-03 3.753E-03
ETOT 3 -8.3912243762783 3.940E-03 6.838E-05 2.408E-04 2.170E-04 3.536E-03
ETOT 4 -8.3912156278392 8.748E-06 1.361E-05 2.766E-05 3.490E-05 3.571E-03
ETOT 5 -8.3912127638830 2.864E-06 2.980E-05 3.907E-07 5.990E-06 3.569E-03
ETOT 6 -8.3912128947181 -1.308E-07 5.352E-06 6.831E-08 8.285E-07 3.570E-03
ETOT 7 -8.3912129949784 -1.003E-07 1.584E-05 3.999E-10 2.161E-07 3.570E-03
ETOT 8 -8.3912129905283 4.450E-09 2.807E-06 6.158E-11 9.268E-08 3.570E-03
At SCF step 8 nres2 = 6.16E-11 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 9 -8.5893433006495 -1.981E-01 3.271E-01 4.184E-02 1.104E-02 7.467E-03
ETOT 10 -8.6122380128427 -2.289E-02 2.449E-02 1.790E-02 1.252E-03 7.635E-03
ETOT 11 -8.6123126542375 -7.464E-05 2.444E-02 2.242E-04 7.861E-05 7.654E-03
ETOT 12 -8.6123130163518 -3.621E-07 1.799E-02 3.403E-05 2.746E-05 7.674E-03
ETOT 13 -8.6123130244192 -8.067E-09 7.925E-03 3.470E-06 3.306E-06 7.677E-03
ETOT 14 -8.6123130244824 -6.326E-11 1.055E-02 6.234E-07 8.005E-07 7.678E-03
ETOT 15 -8.6123130244955 -1.312E-11 3.139E-02 2.052E-08 1.132E-07 7.678E-03
ETOT 16 -8.6123130245126 -1.701E-11 1.657E-02 1.396E-10 2.646E-08 7.678E-03
At SCF step 16 nres2 = 1.40E-10 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 17 -8.6136056692802 -1.293E-03 3.712E-05 8.203E-03 4.656E-03 3.022E-03
ETOT 18 -8.6135075498336 9.812E-05 5.437E-06 1.381E-03 4.739E-04 2.548E-03
ETOT 19 -8.6134868591945 2.069E-05 2.919E-06 1.828E-05 6.170E-05 2.486E-03
ETOT 20 -8.6134861893762 6.698E-07 2.290E-06 3.619E-06 3.425E-05 2.452E-03
ETOT 21 -8.6134856677353 5.216E-07 2.341E-06 1.421E-07 1.154E-05 2.464E-03
ETOT 22 -8.6134855516920 1.160E-07 1.714E-06 2.038E-08 4.865E-06 2.469E-03
ETOT 23 -8.6134855486481 3.044E-09 2.153E-06 6.751E-10 1.634E-06 2.467E-03
ETOT 24 -8.6134855537845 -5.136E-09 1.510E-06 1.914E-11 2.912E-07 2.467E-03
At SCF step 24 nres2 = 1.91E-11 < tolvrs= 2.00E-10 =>converged.
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 25 -8.6135165400478 -3.099E-05 2.106E-02 8.042E-05 3.858E-03 6.325E-03
ETOT 26 -8.6135193676728 -2.828E-06 3.450E-02 3.201E-05 5.781E-04 5.747E-03
ETOT 27 -8.6135193736852 -6.012E-09 4.775E-03 3.142E-06 9.876E-06 5.757E-03
ETOT 28 -8.6135193738440 -1.588E-10 3.725E-03 1.965E-07 9.829E-07 5.756E-03
ETOT 29 -8.6135193738236 2.039E-11 6.357E-04 6.334E-09 1.415E-07 5.756E-03
ETOT 30 -8.6135193738054 1.816E-11 4.806E-04 9.468E-11 2.542E-08 5.756E-03
At SCF step 30 nres2 = 9.47E-11 < tolvrs= 2.00E-10 =>converged.
scprqt: WARNING -
posnstep= 4 was not enough SCF cycles to converge difference between
max. force from electronic calculation and max. force from positronic calculation;
diff= 3.382E-05 exceeds postoldff= 1.500E-03
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6533908, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6533908, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6533908, ]
lattice_lengths: [ 7.65339, 7.65339, 7.65339, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829271E+02
convergence: {deltae: 1.816E-11, res2: 9.468E-11, residm: 4.806E-04, diffor: 2.542E-08, }
etotal : -8.61351937E+00
entropy : 0.00000000E+00
fermie : -1.60449520E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.1000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -5.41401372E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 5.75603479E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 5.07199265E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -5.41401372E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 5.07199265E-03, max: 5.75603479E-03, mean: 5.41401372E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.62419 0.37342408
2 1.62419 0.39480621
3 1.62419 0.37334215
4 1.62419 0.37342408
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.000607927833805
Compensation charge over fine fft grid = -0.000607912393816
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the positronic Dij
Atom # 1
1.54838 1.71136 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
1.71136 1.89040 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
-0.00000 -0.00001 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Atom # 4
1.54838 1.71136 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
1.71136 1.89040 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001
0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000 0.00000
0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.68005 0.00000 0.00000 0.70570
0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000 0.00000
0.00000 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202 0.00000
-0.00000 -0.00001 0.00000 0.00000 0.70570 0.00000 0.00000 0.73202
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.98060 -0.37198 0.00000 0.00000 0.00870 0.00000 0.00000 -0.00446
-0.37198 0.11618 0.00000 0.00000 -0.00371 0.00000 0.00000 0.00136
0.00000 0.00000 1.37365 0.00000 0.00000 -0.32814 0.00000 0.00000
0.00000 0.00000 0.00000 1.37144 0.00000 0.00000 -0.32749 0.00000
0.00870 -0.00371 0.00000 0.00000 1.37249 0.00000 0.00000 -0.32778
0.00000 0.00000 -0.32814 0.00000 0.00000 0.09508 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32749 0.00000 0.00000 0.09485 0.00000
-0.00446 0.00136 0.00000 0.00000 -0.32778 0.00000 0.00000 0.09497
Atom # 4
1.98060 -0.37198 0.00000 0.00000 0.00870 0.00000 0.00000 -0.00446
-0.37198 0.11618 0.00000 0.00000 -0.00371 0.00000 0.00000 0.00136
0.00000 0.00000 1.37144 0.00000 0.00000 -0.32749 0.00000 0.00000
0.00000 0.00000 0.00000 1.37365 0.00000 0.00000 -0.32814 0.00000
0.00870 -0.00371 0.00000 0.00000 1.37249 0.00000 0.00000 -0.32778
0.00000 0.00000 -0.32749 0.00000 0.00000 0.09485 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32814 0.00000 0.00000 0.09508 0.00000
-0.00446 0.00136 0.00000 0.00000 -0.32778 0.00000 0.00000 0.09497
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
# Zero-positron density limit of Arponen and Pajanne fitted by Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
# Enhancement factor of Sterne & Kaiser
Ref.: P.A. Sterne and J.H. Kaiser, Phys. Rev. B 43, 13892 (1991)
Positron lifetime (ps) = 1.56693017E+02
Positron lifetime with IPM for core elec. (ps) = 1.61730294E+02
Annihilation rate (ns-1) = 6.38190534E+00
Annihilation rate with IPM for core elec. (ns-1) = 6.18313349E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 8.84660879E-01
Valence contribution to ann.rate (ns-1) = 5.49724446E+00
Core contribution to ann.rate with IPM (ns-1) = 6.47459042E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.53567445E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 5.76067163E+00
Plane-wave valence contribution to ann.rate (ns-1) = 5.49312796E+00
On-site core contribution to ann.rate (ns-1) = 6.17117205E-01
On-site valence contribution to ann.rate (ns-1) = 4.11650267E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 5.65232799E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.23096604E-01
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.374E-06; max= 48.059E-05
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.510000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 2.3947E-02; max dE/dt= 4.1517E-02; dE/dt below (all hartree)
1 0.041517147573 0.000000000000 0.000000000000
2 -0.043971599324 0.000000000000 0.000000000000
3 -0.038736357474 0.000000000000 0.000000000000
4 0.041517147573 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.06550000000000 2.02500000000000 0.00000000000000
3 2.02500000000000 0.00000000000000 2.02500000000000
4 0.00000000000000 2.02500000000000 2.02500000000000
cartesian forces (hartree/bohr) at end:
1 -0.00541401371789 -0.00000000000000 -0.00000000000000
2 0.00575603478810 -0.00000000000000 -0.00000000000000
3 0.00507199264767 -0.00000000000000 -0.00000000000000
4 -0.00541401371789 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.1288994E-03 5.7560348E-03 -1.066E-05 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.27839975552471 -0.00000000000000 -0.00000000000000
2 0.29598718461039 -0.00000000000000 -0.00000000000000
3 0.26081232643903 -0.00000000000000 -0.00000000000000
4 -0.27839975552471 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.6089446E-01 2.9598718E-01 -5.482E-04 0.000E+00 0.000E+00 e/A
length scales= 7.653390838187 7.653390838187 7.653390838187 bohr
= 4.050000000000 4.050000000000 4.050000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.25595 Average Vxc (hartree)= -0.33036
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.14189 0.09847 0.09901 0.09956 0.26415 0.26492 0.26567 0.33375
0.33432 0.33494 0.46895 0.46909 0.46911 0.52625 0.52767
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.24590 0.20464 0.16913 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: 6, }
comment : Components of total free energy in Hartree
kinetic : 3.47832747538748E+00
hartree : 1.32578824585614E-02
xc : -8.51091088505678E+00
Ewald energy : -1.07823924283109E+01
psp_core : 4.35622962782581E-01
local_psp : 4.73551024100705E-01
spherical_terms : 6.50760860985708E+00
'-kT*entropy' : -5.13588391329082E-03
electronic : -8.39007124269455E+00
positronic : 9.22404887243582E-02
electron_positron_interaction: -3.15684134459790E-01
total_energy : -8.61351488842998E+00
total_energy_eV : -2.34385660012893E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.07250187248320E+00
Ewald energy : -1.07823924283109E+01
psp_core : 4.35622962782581E-01
xc_dc : -4.14299555903390E+00
spherical_terms : 4.98631173387215E+00
'-kT*entropy' : -5.13588391329082E-03
electron_positron_dc: 4.60114981482632E-02
electronic : -8.39007580397188E+00
positronic : 9.22404887243582E-02
electron_positron_interaction: -3.15684134459790E-01
total_energy_dc : -8.61351944970731E+00
total_energy_dc_eV : -2.34385784131562E+02
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6533908382E+00 7.6533908382E+00 7.6533908382E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 8.00000000E+00 Hartree
etotal1 -8.3913514138E+00
etotal2 -8.5664831902E+00
etotal3 -8.5675412404E+00
etotal4 -8.6133324565E+00
etotal5 -8.6133322844E+00
etotal6 -8.6135193738E+00
fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart4 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart5 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart6 -5.4140137179E-03 -0.0000000000E+00 -0.0000000000E+00
5.7560347881E-03 -0.0000000000E+00 -0.0000000000E+00
5.0719926477E-03 -0.0000000000E+00 -0.0000000000E+00
-5.4140137179E-03 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 2
getden4 0
getden5 0
getden6 0
istwfk2 2
ixc 11
ixcpositron1 1
ixcpositron2 2
ixcpositron3 2
ixcpositron4 11
ixcpositron5 11
ixcpositron6 11
jdtset 1 2 3 4 5 6
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptopt1 1
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen1 3.06135634E+01
kptrlen2 3.00000000E+01
kptrlen3 3.06135634E+01
kptrlen4 3.06135634E+01
kptrlen5 3.06135634E+01
kptrlen6 3.06135634E+01
P mkmem1 4
P mkmem2 1
P mkmem3 4
P mkmem4 4
P mkmem5 4
P mkmem6 6
natom 4
nband1 15
nband2 15
nband3 15
nband4 15
nband5 15
nband6 15
ndtset 6
ngfft 20 20 20
ngfftdg 30 30 30
nkpt1 4
nkpt2 1
nkpt3 4
nkpt4 4
nkpt5 4
nkpt6 6
nstep 50
nsym1 192
nsym2 192
nsym3 192
nsym4 192
nsym5 192
nsym6 8
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.156887 0.156887
0.156887 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
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 0.921557
0.921557 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ2 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
occ3 2.000000 2.000000 2.000000 2.000000 0.196305 0.196305
0.196305 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
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 0.901848
0.901848 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990 9.999990 9.999990 9.999990
9.999990 9.999990 9.999990
occ5 2.000000 2.000000 2.000000 2.000000 0.204786 0.204786
0.204786 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
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 0.897607
0.897607 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.245903 0.204639
0.169126 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
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
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 0.961170
0.832538 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 0.896998
0.895920 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occopt 7
optforces1 0
optforces2 0
optforces3 0
optforces4 0
optforces5 0
optforces6 1
optstress 0
pawecutdg 1.50000000E+01 Hartree
positron1 0
positron2 1
positron3 2
positron4 -1
positron5 -10
positron6 -10
posnstep 4
postoldfe1 1.00000000E-06 Hartree
postoldfe2 1.00000000E-06 Hartree
postoldfe3 1.00000000E-06 Hartree
postoldfe4 1.00000000E-06 Hartree
postoldfe5 1.00000000E-06 Hartree
postoldfe6 0.00000000E+00 Hartree
postoldff1 0.00000000E+00
postoldff2 0.00000000E+00
postoldff3 0.00000000E+00
postoldff4 0.00000000E+00
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tolvrs 2.00000000E-10
typat 1 1 1 1
useylm 1
wtk1 0.12500 0.37500 0.37500 0.12500
wtk2 1.00000
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xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0250000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0655000000E+00 2.0250000000E+00 0.0000000000E+00
2.0250000000E+00 0.0000000000E+00 2.0250000000E+00
0.0000000000E+00 2.0250000000E+00 2.0250000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8266954191E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9032293275E+00 3.8266954191E+00 0.0000000000E+00
3.8266954191E+00 0.0000000000E+00 3.8266954191E+00
0.0000000000E+00 3.8266954191E+00 3.8266954191E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
xred6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.1000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
- 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] Two-component density functional theory within the projector augmented-wave approach:
- Accurate and self-consistent computations of positron lifetimes and momentum distributions
- J. Wiktor, G. Jomard and M. Torrent, Phys. Rev. B 92, 125113 (2015).
- Comment: to be cited in case the computation of electron-positron annihilation properties within the 2-component DFT, i.e. positron/=0.
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#wiktor2015
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 11.0 wall= 11.1
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 59 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.0 wall= 11.1
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