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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 19h28 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/mpiio_t22_MPI4/t22.abi
- output file -> t22_MPI4.abo
- root for input files -> t22_MPI4i
- root for output files -> t22_MPI4o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 64 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.423 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 64 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.155 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 3 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 5
mpw = 68 nfft = 2916 nkpt = 5
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.492 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.127 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 4 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 5
mpw = 68 nfft = 2916 nkpt = 5
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.224 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.127 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 5 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 64 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.248 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 6 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 64 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.514 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 7 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 5
mpw = 90 nfft = 2916 nkpt = 5
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.875 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.167 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 8 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 5
mpw = 90 nfft = 2916 nkpt = 5
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.608 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.167 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 9 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 64 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 12.782 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.358 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 --------
- iomode 1
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
bs_loband6 0
bs_loband7 0
bs_loband8 0
bs_loband9 0 0
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
dilatmx1 1.00000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
dilatmx5 1.00000000E+00
dilatmx6 1.00000000E+00
dilatmx7 1.10000000E+00
dilatmx8 1.10000000E+00
dilatmx9 1.00000000E+00
ecut 1.60000000E+01 Hartree
ecutsm1 0.00000000E+00 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
ecutsm5 0.00000000E+00 Hartree
ecutsm6 0.00000000E+00 Hartree
ecutsm7 5.00000000E-01 Hartree
ecutsm8 5.00000000E-01 Hartree
ecutsm9 0.00000000E+00 Hartree
enunit 2
- fftalg 401
ionmov1 0
ionmov2 0
ionmov3 0
ionmov4 0
ionmov5 3
ionmov6 3
ionmov7 3
ionmov8 3
ionmov9 0
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 7
iscf6 17
iscf7 17
iscf8 17
iscf9 17
istwfk1 1
istwfk2 1
istwfk5 1
istwfk6 1
istwfk9 1
ixc1 2
ixc2 2
ixc3 2
ixc4 2
ixc5 2
ixc6 2
ixc7 2
ixc8 2
ixc9 1
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 0
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 0
kptopt6 0
kptopt7 1
kptopt8 1
kptopt9 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 3.00000000E+01
kptrlen2 3.00000000E+01
kptrlen3 1.40000000E+01
kptrlen4 1.40000000E+01
kptrlen5 3.00000000E+01
kptrlen6 3.00000000E+01
kptrlen7 1.40000000E+01
kptrlen8 1.40000000E+01
kptrlen9 3.00000000E+01
P mkmem1 1
P mkmem2 1
P mkmem3 5
P mkmem4 5
P mkmem5 1
P mkmem6 1
P mkmem7 5
P mkmem8 5
P mkmem9 1
natom 2
nband1 12
nband2 12
nband3 12
nband4 12
nband5 12
nband6 12
nband7 12
nband8 12
nband9 12
ndtset 9
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 1
nkpt2 1
nkpt3 5
nkpt4 5
nkpt5 1
nkpt6 1
nkpt7 5
nkpt8 5
nkpt9 1
nblock_lobpcg 6
- npband 2
- npfft 2
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 1
nspden7 1
nspden8 1
nspden9 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nsppol9 2
nstep 5
nsym 12
ntime1 1
ntime2 1
ntime3 1
ntime4 1
ntime5 3
ntime6 3
ntime7 3
ntime8 3
ntime9 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 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 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ9 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 0
occopt2 7
occopt3 0
occopt4 7
occopt5 0
occopt6 7
occopt7 0
occopt8 7
occopt9 1
optcell1 0
optcell2 0
optcell3 0
optcell4 0
optcell5 0
optcell6 0
optcell7 1
optcell8 1
optcell9 0
optforces1 2
optforces2 2
optforces3 2
optforces4 2
optforces5 1
optforces6 1
optforces7 1
optforces8 1
optforces9 2
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 -9.99900000E+01
spinmagntarget4 -9.99900000E+01
spinmagntarget5 -9.99900000E+01
spinmagntarget6 -9.99900000E+01
spinmagntarget7 -9.99900000E+01
spinmagntarget8 -9.99900000E+01
spinmagntarget9 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 1.00000000E-10 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
toldfe9 1.00000000E-10 Hartree
toldff1 0.00000000E+00
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 1.00000000E-06
toldff6 1.00000000E-06
toldff7 1.00000000E-07
toldff8 1.00000000E-07
toldff9 0.00000000E+00
tolmxf1 5.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tolmxf5 1.00000000E-05
tolmxf6 1.00000000E-05
tolmxf7 1.00000000E-05
tolmxf8 1.00000000E-05
tolmxf9 5.00000000E-05
tsmear1 1.00000000E-02 Hartree
tsmear2 1.00000000E-03 Hartree
tsmear3 1.00000000E-02 Hartree
tsmear4 1.00000000E-03 Hartree
tsmear5 1.00000000E-02 Hartree
tsmear6 1.00000000E-03 Hartree
tsmear7 1.00000000E-02 Hartree
tsmear8 1.00000000E-03 Hartree
tsmear9 1.00000000E-02 Hartree
typat 1 1
useylm 1
wfoptalg 114
wtk1 1.00000
wtk2 1.00000
wtk3 0.37500 0.18750 0.18750 0.18750 0.06250
wtk4 0.37500 0.18750 0.18750 0.18750 0.06250
wtk5 1.00000
wtk6 1.00000
wtk7 0.37500 0.18750 0.18750 0.18750 0.06250
wtk8 0.37500 0.18750 0.18750 0.18750 0.06250
wtk9 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 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/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-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
4.71224288E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 64.000 64.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -10.531215163315 -1.053E+01 7.772E-06 7.591E+01
ETOT 2 -10.431627921870 9.959E-02 6.343E-08 7.490E+00
ETOT 3 -10.420305506396 1.132E-02 4.742E-09 1.178E-01
ETOT 4 -10.420270228800 3.528E-05 4.802E-10 1.740E-03
ETOT 5 -10.420271393161 -1.164E-06 2.328E-11 1.747E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20166716E-03 sigma(3 2)= -1.74765211E-03
sigma(2 2)= -8.20166716E-03 sigma(3 1)= -1.74765211E-03
sigma(3 3)= -8.20166716E-03 sigma(2 1)= -1.74765211E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.164E-06 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.164E-06, res2: 1.747E-05, residm: 2.328E-11, diffor: null, }
etotal : -1.04202714E+01
entropy : 0.00000000E+00
fermie : 4.73395900E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.20166716E-03, -1.74765211E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -8.20166716E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -1.74765211E-03, -8.20166716E-03, ]
pressure_GPa: 2.4130E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35567618E-01, -2.35567618E-01, -2.35567618E-01, ]
- [ 2.35567618E-01, 2.35567618E-01, 2.35567618E-01, ]
force_length_stats: {min: 4.08015083E-01, max: 4.08015083E-01, mean: 4.08015083E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.43018232
2 1.11202 1.44084977
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475375873458584
Compensation charge over fine fft grid = 0.475340142101686
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18493 15.88864 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88864 19.06392 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
0.00193 0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Atom # 2
13.18493 15.88864 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88864 19.06392 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
-0.00193 -0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59364 -0.17141 -0.17141 -0.17141 0.08262 0.08262 0.08262
-0.59364 0.18594 0.00662 0.00662 0.00662 -0.02116 -0.02116 -0.02116
-0.17141 0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
-0.17141 0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
-0.17141 0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
0.08262 -0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
Atom # 2
1.92840 -0.59364 0.17141 0.17141 0.17141 -0.08262 -0.08262 -0.08262
-0.59364 0.18594 -0.00662 -0.00662 -0.00662 0.02116 0.02116 0.02116
0.17141 -0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
0.17141 -0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
0.17141 -0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
-0.08262 0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.908E-13; max= 23.284E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6490E+00; max dE/dt= 1.6490E+00; dE/dt below (all hartree)
1 1.648973326404 1.648973326404 1.648973326404
2 -1.648973326404 -1.648973326404 -1.648973326404
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23556761805774 -0.23556761805774 -0.23556761805774
2 0.23556761805774 0.23556761805774 0.23556761805774
frms,max,avg= 2.3556762E-01 2.3556762E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.11337294180673 -12.11337294180673 -12.11337294180673
2 12.11337294180673 12.11337294180673 12.11337294180673
frms,max,avg= 1.2113373E+01 1.2113373E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.47340 Average Vxc (hartree)= -0.46290
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35845 0.29974 0.47340 0.47340 0.52386 0.52386 0.69374 0.80935
0.98781 1.25620 1.25620 1.30028
Fermi (or HOMO) energy (eV) = 12.88176 Average Vxc (eV)= -12.59611
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.75400 8.15639 12.88176 12.88176 14.25508 14.25508 18.87757 22.02364
26.87979 34.18282 34.18282 35.38242
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.71135628268956E+00
hartree : 1.52176090568648E+00
xc : -3.90839358059243E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -6.84969602973897E+00
spherical_terms : 1.79538746651498E+00
total_energy : -1.04209379188667E+01
total_energy_eV : -2.83568141891510E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.77616173597117E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -6.33637788338469E-01
spherical_terms : 1.28557622632233E-01
total_energy_dc : -1.04202713931613E+01
total_energy_dc_eV : -2.83550004804690E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20166716E-03 sigma(3 2)= -1.74765211E-03
sigma(2 2)= -8.20166716E-03 sigma(3 1)= -1.74765211E-03
sigma(3 3)= -8.20166716E-03 sigma(2 1)= -1.74765211E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4130E+02 GPa]
- sigma(1 1)= -2.41301338E+02 sigma(3 2)= -5.14176915E+01
- sigma(2 2)= -2.41301338E+02 sigma(3 1)= -5.14176915E+01
- sigma(3 3)= -2.41301338E+02 sigma(2 1)= -5.14176915E+01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 64.000 64.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -10.531215163315 -1.053E+01 7.772E-06 7.591E+01
ETOT 2 -10.431627921870 9.959E-02 6.343E-08 7.490E+00
ETOT 3 -10.420305506396 1.132E-02 4.742E-09 1.178E-01
ETOT 4 -10.420270228800 3.528E-05 4.802E-10 1.740E-03
ETOT 5 -10.420271393161 -1.164E-06 2.328E-11 1.747E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20166716E-03 sigma(3 2)= -1.74765211E-03
sigma(2 2)= -8.20166716E-03 sigma(3 1)= -1.74765211E-03
sigma(3 3)= -8.20166716E-03 sigma(2 1)= -1.74765211E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.164E-06 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.164E-06, res2: 1.747E-05, residm: 2.328E-11, diffor: null, }
etotal : -1.04202714E+01
entropy : 0.00000000E+00
fermie : 4.97018832E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.20166716E-03, -1.74765211E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -8.20166716E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -1.74765211E-03, -8.20166716E-03, ]
pressure_GPa: 2.4130E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35567618E-01, -2.35567618E-01, -2.35567618E-01, ]
- [ 2.35567618E-01, 2.35567618E-01, 2.35567618E-01, ]
force_length_stats: {min: 4.08015083E-01, max: 4.08015083E-01, mean: 4.08015083E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.43018232
2 1.11202 1.44084977
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475375873458584
Compensation charge over fine fft grid = 0.475340142101686
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18493 15.88864 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88864 19.06392 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
0.00193 0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Atom # 2
13.18493 15.88864 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88864 19.06392 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
-0.00193 -0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59364 -0.17141 -0.17141 -0.17141 0.08262 0.08262 0.08262
-0.59364 0.18594 0.00662 0.00662 0.00662 -0.02116 -0.02116 -0.02116
-0.17141 0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
-0.17141 0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
-0.17141 0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
0.08262 -0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
Atom # 2
1.92840 -0.59364 0.17141 0.17141 0.17141 -0.08262 -0.08262 -0.08262
-0.59364 0.18594 -0.00662 -0.00662 -0.00662 0.02116 0.02116 0.02116
0.17141 -0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
0.17141 -0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
0.17141 -0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
-0.08262 0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.908E-13; max= 23.284E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6490E+00; max dE/dt= 1.6490E+00; dE/dt below (all hartree)
1 1.648973326404 1.648973326404 1.648973326404
2 -1.648973326404 -1.648973326404 -1.648973326404
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23556761805774 -0.23556761805774 -0.23556761805774
2 0.23556761805774 0.23556761805774 0.23556761805774
frms,max,avg= 2.3556762E-01 2.3556762E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.11337294180673 -12.11337294180673 -12.11337294180673
2 12.11337294180673 12.11337294180673 12.11337294180673
frms,max,avg= 1.2113373E+01 1.2113373E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.49702 Average Vxc (hartree)= -0.46290
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35845 0.29974 0.47340 0.47340 0.52386 0.52386 0.69374 0.80935
0.98781 1.25620 1.25620 1.30028
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 13.52457 Average Vxc (eV)= -12.59611
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.75400 8.15639 12.88176 12.88176 14.25508 14.25508 18.87757 22.02364
26.87979 34.18282 34.18282 35.38242
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.71135628268956E+00
hartree : 1.52176090568648E+00
xc : -3.90839358059243E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -6.84969602973897E+00
spherical_terms : 1.79538746651498E+00
internal : -1.04209379188667E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.04209379188667E+01
total_energy_eV : -2.83568141891510E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.77616173597117E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -6.33637788338469E-01
spherical_terms : 1.28557622632233E-01
internal : -1.04202713931613E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.04202713931613E+01
total_energy_dc_eV : -2.83550004804690E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20166716E-03 sigma(3 2)= -1.74765211E-03
sigma(2 2)= -8.20166716E-03 sigma(3 1)= -1.74765211E-03
sigma(3 3)= -8.20166716E-03 sigma(2 1)= -1.74765211E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4130E+02 GPa]
- sigma(1 1)= -2.41301338E+02 sigma(3 2)= -5.14176915E+01
- sigma(2 2)= -2.41301338E+02 sigma(3 1)= -5.14176915E+01
- sigma(3 3)= -2.41301338E+02 sigma(2 1)= -5.14176915E+01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.313 66.310
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.494500000429 -1.149E+01 8.818E-06 1.637E+01
ETOT 2 -11.474864018851 1.964E-02 9.327E-11 1.227E+00
ETOT 3 -11.473272197056 1.592E-03 3.217E-07 1.358E-02
ETOT 4 -11.473262840925 9.356E-06 2.735E-10 1.358E-04
ETOT 5 -11.473262856093 -1.517E-08 3.025E-11 2.700E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21411198E-03 sigma(3 2)= -1.48505841E-04
sigma(2 2)= 1.21411198E-03 sigma(3 1)= -1.48505841E-04
sigma(3 3)= 1.21411198E-03 sigma(2 1)= -1.48505841E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.517E-08 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.517E-08, res2: 2.700E-06, residm: 3.025E-11, diffor: null, }
etotal : -1.14732629E+01
entropy : 0.00000000E+00
fermie : 3.42195466E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21411198E-03, -1.48505841E-04, -1.48505841E-04, ]
- [ -1.48505841E-04, 1.21411198E-03, -1.48505841E-04, ]
- [ -1.48505841E-04, -1.48505841E-04, 1.21411198E-03, ]
pressure_GPa: -3.5720E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.53123106E-02, -8.53123106E-02, -8.53123106E-02, ]
- [ 8.53123106E-02, 8.53123106E-02, 8.53123106E-02, ]
force_length_stats: {min: 1.47765257E-01, max: 1.47765257E-01, mean: 1.47765257E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26263393
2 1.11202 1.27190963
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.229390766193727
Compensation charge over fine fft grid = 0.229348966198609
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49085 0.59219 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59219 0.71142 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.00002 0.00002 -0.08600 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
0.00002 0.00002 -0.00011 -0.08600 -0.00011 -0.00013 -0.08630 -0.00013
0.00002 0.00002 -0.00011 -0.00011 -0.08600 -0.00013 -0.00013 -0.08630
0.00004 0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
0.00004 0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
0.00004 0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Atom # 2
0.49085 0.59219 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59219 0.71142 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
-0.00002 -0.00002 -0.08600 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
-0.00002 -0.00002 -0.00011 -0.08600 -0.00011 -0.00013 -0.08630 -0.00013
-0.00002 -0.00002 -0.00011 -0.00011 -0.08600 -0.00013 -0.00013 -0.08630
-0.00004 -0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
-0.00004 -0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
-0.00004 -0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Total pseudopotential strength Dij (eV):
Atom # 1
13.35668 16.11422 0.00065 0.00065 0.00065 0.00108 0.00108 0.00108
16.11422 19.35864 0.00050 0.00050 0.00050 0.00098 0.00098 0.00098
0.00065 0.00050 -2.34029 -0.00287 -0.00287 -2.34840 -0.00343 -0.00343
0.00065 0.00050 -0.00287 -2.34029 -0.00287 -0.00343 -2.34840 -0.00343
0.00065 0.00050 -0.00287 -0.00287 -2.34029 -0.00343 -0.00343 -2.34840
0.00108 0.00098 -2.34840 -0.00343 -0.00343 -2.24212 -0.00410 -0.00410
0.00108 0.00098 -0.00343 -2.34840 -0.00343 -0.00410 -2.24212 -0.00410
0.00108 0.00098 -0.00343 -0.00343 -2.34840 -0.00410 -0.00410 -2.24212
Atom # 2
13.35668 16.11422 -0.00065 -0.00065 -0.00065 -0.00108 -0.00108 -0.00108
16.11422 19.35864 -0.00050 -0.00050 -0.00050 -0.00098 -0.00098 -0.00098
-0.00065 -0.00050 -2.34029 -0.00287 -0.00287 -2.34840 -0.00343 -0.00343
-0.00065 -0.00050 -0.00287 -2.34029 -0.00287 -0.00343 -2.34840 -0.00343
-0.00065 -0.00050 -0.00287 -0.00287 -2.34029 -0.00343 -0.00343 -2.34840
-0.00108 -0.00098 -2.34840 -0.00343 -0.00343 -2.24212 -0.00410 -0.00410
-0.00108 -0.00098 -0.00343 -2.34840 -0.00343 -0.00410 -2.24212 -0.00410
-0.00108 -0.00098 -0.00343 -0.00343 -2.34840 -0.00410 -0.00410 -2.24212
Augmentation waves occupancies Rhoij:
Atom # 1
1.76363 -0.15876 -0.17083 -0.17083 -0.17083 0.08298 0.08298 0.08298
-0.15876 0.04716 0.03537 0.03537 0.03537 -0.01301 -0.01301 -0.01301
-0.17083 0.03537 1.84089 0.23771 0.23771 -0.40360 -0.10506 -0.10506
-0.17083 0.03537 0.23771 1.84089 0.23771 -0.10506 -0.40360 -0.10506
-0.17083 0.03537 0.23771 0.23771 1.84089 -0.10506 -0.10506 -0.40360
0.08298 -0.01301 -0.40360 -0.10506 -0.10506 0.14353 0.03275 0.03275
0.08298 -0.01301 -0.10506 -0.40360 -0.10506 0.03275 0.14353 0.03275
0.08298 -0.01301 -0.10506 -0.10506 -0.40360 0.03275 0.03275 0.14353
Atom # 2
1.76363 -0.15876 0.17083 0.17083 0.17083 -0.08298 -0.08298 -0.08298
-0.15876 0.04716 -0.03537 -0.03537 -0.03537 0.01301 0.01301 0.01301
0.17083 -0.03537 1.84089 0.23771 0.23771 -0.40360 -0.10506 -0.10506
0.17083 -0.03537 0.23771 1.84089 0.23771 -0.10506 -0.40360 -0.10506
0.17083 -0.03537 0.23771 0.23771 1.84089 -0.10506 -0.10506 -0.40360
-0.08298 0.01301 -0.40360 -0.10506 -0.10506 0.14353 0.03275 0.03275
-0.08298 0.01301 -0.10506 -0.40360 -0.10506 0.03275 0.14353 0.03275
-0.08298 0.01301 -0.10506 -0.10506 -0.40360 0.03275 0.03275 0.14353
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.809E-13; max= 30.248E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 5.9719E-01; max dE/dt= 5.9719E-01; dE/dt below (all hartree)
1 0.597186174359 0.597186174359 0.597186174359
2 -0.597186174359 -0.597186174359 -0.597186174359
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.08531231062278 -0.08531231062278 -0.08531231062278
2 0.08531231062278 0.08531231062278 0.08531231062278
frms,max,avg= 8.5312311E-02 8.5312311E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.38693502791915 -4.38693502791915 -4.38693502791916
2 4.38693502791915 4.38693502791915 4.38693502791916
frms,max,avg= 4.3869350E+00 4.3869350E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34220 Average Vxc (hartree)= -0.47858
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.19780 -0.01949 0.10971 0.18899 0.49339 0.71280 0.77845 0.85411
0.98902 1.16329 1.28719 1.42026
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 9.31161 Average Vxc (eV)= -13.02278
Eigenvalues ( eV ) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-5.38239 -0.53027 2.98524 5.14280 13.42576 19.39618 21.18278 23.24163
26.91258 31.65479 35.02632 38.64717
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 6.69613912793040E+00
hartree : 1.04870367581135E+00
xc : -3.73147576464188E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -5.55820922124405E+00
spherical_terms : 1.76271070663356E+00
total_energy : -1.14734844389369E+01
total_energy_eV : -3.12209389279648E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.94104129180646E-01
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -2.03968171792103E-01
spherical_terms : 1.27954149945095E-01
total_energy_dc : -1.14732628560926E+01
total_energy_dc_eV : -3.12203359703817E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21411198E-03 sigma(3 2)= -1.48505841E-04
sigma(2 2)= 1.21411198E-03 sigma(3 1)= -1.48505841E-04
sigma(3 3)= 1.21411198E-03 sigma(2 1)= -1.48505841E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.5720E+01 GPa]
- sigma(1 1)= 3.57204017E+01 sigma(3 2)= -4.36919194E+00
- sigma(2 2)= 3.57204017E+01 sigma(3 1)= -4.36919194E+00
- sigma(3 3)= 3.57204017E+01 sigma(2 1)= -4.36919194E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.313 66.310
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.494500000429 -1.149E+01 8.818E-06 1.637E+01
ETOT 2 -11.474864018851 1.964E-02 9.327E-11 1.227E+00
ETOT 3 -11.473272197056 1.592E-03 3.217E-07 1.358E-02
ETOT 4 -11.473262840925 9.356E-06 2.735E-10 1.358E-04
ETOT 5 -11.473262856093 -1.517E-08 3.025E-11 2.700E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21411198E-03 sigma(3 2)= -1.48505841E-04
sigma(2 2)= 1.21411198E-03 sigma(3 1)= -1.48505841E-04
sigma(3 3)= 1.21411198E-03 sigma(2 1)= -1.48505841E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.517E-08 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.517E-08, res2: 2.700E-06, residm: 3.025E-11, diffor: null, }
etotal : -1.14732629E+01
entropy : 0.00000000E+00
fermie : 4.31705940E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21411198E-03, -1.48505841E-04, -1.48505841E-04, ]
- [ -1.48505841E-04, 1.21411198E-03, -1.48505841E-04, ]
- [ -1.48505841E-04, -1.48505841E-04, 1.21411198E-03, ]
pressure_GPa: -3.5720E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.53123106E-02, -8.53123106E-02, -8.53123106E-02, ]
- [ 8.53123106E-02, 8.53123106E-02, 8.53123106E-02, ]
force_length_stats: {min: 1.47765257E-01, max: 1.47765257E-01, mean: 1.47765257E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26263393
2 1.11202 1.27190963
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.229390766193727
Compensation charge over fine fft grid = 0.229348966198609
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49085 0.59219 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59219 0.71142 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.00002 0.00002 -0.08600 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
0.00002 0.00002 -0.00011 -0.08600 -0.00011 -0.00013 -0.08630 -0.00013
0.00002 0.00002 -0.00011 -0.00011 -0.08600 -0.00013 -0.00013 -0.08630
0.00004 0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
0.00004 0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
0.00004 0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Atom # 2
0.49085 0.59219 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59219 0.71142 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
-0.00002 -0.00002 -0.08600 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
-0.00002 -0.00002 -0.00011 -0.08600 -0.00011 -0.00013 -0.08630 -0.00013
-0.00002 -0.00002 -0.00011 -0.00011 -0.08600 -0.00013 -0.00013 -0.08630
-0.00004 -0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
-0.00004 -0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
-0.00004 -0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Total pseudopotential strength Dij (eV):
Atom # 1
13.35668 16.11422 0.00065 0.00065 0.00065 0.00108 0.00108 0.00108
16.11422 19.35864 0.00050 0.00050 0.00050 0.00098 0.00098 0.00098
0.00065 0.00050 -2.34029 -0.00287 -0.00287 -2.34840 -0.00343 -0.00343
0.00065 0.00050 -0.00287 -2.34029 -0.00287 -0.00343 -2.34840 -0.00343
0.00065 0.00050 -0.00287 -0.00287 -2.34029 -0.00343 -0.00343 -2.34840
0.00108 0.00098 -2.34840 -0.00343 -0.00343 -2.24212 -0.00410 -0.00410
0.00108 0.00098 -0.00343 -2.34840 -0.00343 -0.00410 -2.24212 -0.00410
0.00108 0.00098 -0.00343 -0.00343 -2.34840 -0.00410 -0.00410 -2.24212
Atom # 2
13.35668 16.11422 -0.00065 -0.00065 -0.00065 -0.00108 -0.00108 -0.00108
16.11422 19.35864 -0.00050 -0.00050 -0.00050 -0.00098 -0.00098 -0.00098
-0.00065 -0.00050 -2.34029 -0.00287 -0.00287 -2.34840 -0.00343 -0.00343
-0.00065 -0.00050 -0.00287 -2.34029 -0.00287 -0.00343 -2.34840 -0.00343
-0.00065 -0.00050 -0.00287 -0.00287 -2.34029 -0.00343 -0.00343 -2.34840
-0.00108 -0.00098 -2.34840 -0.00343 -0.00343 -2.24212 -0.00410 -0.00410
-0.00108 -0.00098 -0.00343 -2.34840 -0.00343 -0.00410 -2.24212 -0.00410
-0.00108 -0.00098 -0.00343 -0.00343 -2.34840 -0.00410 -0.00410 -2.24212
Augmentation waves occupancies Rhoij:
Atom # 1
1.76363 -0.15876 -0.17083 -0.17083 -0.17083 0.08298 0.08298 0.08298
-0.15876 0.04716 0.03537 0.03537 0.03537 -0.01301 -0.01301 -0.01301
-0.17083 0.03537 1.84089 0.23771 0.23771 -0.40360 -0.10506 -0.10506
-0.17083 0.03537 0.23771 1.84089 0.23771 -0.10506 -0.40360 -0.10506
-0.17083 0.03537 0.23771 0.23771 1.84089 -0.10506 -0.10506 -0.40360
0.08298 -0.01301 -0.40360 -0.10506 -0.10506 0.14353 0.03275 0.03275
0.08298 -0.01301 -0.10506 -0.40360 -0.10506 0.03275 0.14353 0.03275
0.08298 -0.01301 -0.10506 -0.10506 -0.40360 0.03275 0.03275 0.14353
Atom # 2
1.76363 -0.15876 0.17083 0.17083 0.17083 -0.08298 -0.08298 -0.08298
-0.15876 0.04716 -0.03537 -0.03537 -0.03537 0.01301 0.01301 0.01301
0.17083 -0.03537 1.84089 0.23771 0.23771 -0.40360 -0.10506 -0.10506
0.17083 -0.03537 0.23771 1.84089 0.23771 -0.10506 -0.40360 -0.10506
0.17083 -0.03537 0.23771 0.23771 1.84089 -0.10506 -0.10506 -0.40360
-0.08298 0.01301 -0.40360 -0.10506 -0.10506 0.14353 0.03275 0.03275
-0.08298 0.01301 -0.10506 -0.40360 -0.10506 0.03275 0.14353 0.03275
-0.08298 0.01301 -0.10506 -0.10506 -0.40360 0.03275 0.03275 0.14353
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.809E-13; max= 30.248E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 5.9719E-01; max dE/dt= 5.9719E-01; dE/dt below (all hartree)
1 0.597186174359 0.597186174359 0.597186174359
2 -0.597186174359 -0.597186174359 -0.597186174359
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.08531231062278 -0.08531231062278 -0.08531231062278
2 0.08531231062278 0.08531231062278 0.08531231062278
frms,max,avg= 8.5312311E-02 8.5312311E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -4.38693502791915 -4.38693502791915 -4.38693502791916
2 4.38693502791915 4.38693502791915 4.38693502791916
frms,max,avg= 4.3869350E+00 4.3869350E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.43171 Average Vxc (hartree)= -0.47858
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.19780 -0.01949 0.10971 0.18899 0.49339 0.71280 0.77845 0.85411
0.98902 1.16329 1.28719 1.42026
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 11.74732 Average Vxc (eV)= -13.02278
Eigenvalues ( eV ) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-5.38239 -0.53027 2.98524 5.14280 13.42576 19.39618 21.18278 23.24163
26.91258 31.65479 35.02632 38.64717
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 : 6.69613912793040E+00
hartree : 1.04870367581135E+00
xc : -3.73147576464188E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -5.55820922124405E+00
spherical_terms : 1.76271070663356E+00
internal : -1.14734844389369E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.14734844389369E+01
total_energy_eV : -3.12209389279648E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.94104129180646E-01
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -2.03968171792103E-01
spherical_terms : 1.27954149945095E-01
internal : -1.14732628560926E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.14732628560926E+01
total_energy_dc_eV : -3.12203359703817E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21411198E-03 sigma(3 2)= -1.48505841E-04
sigma(2 2)= 1.21411198E-03 sigma(3 1)= -1.48505841E-04
sigma(3 3)= 1.21411198E-03 sigma(2 1)= -1.48505841E-04
-Cartesian components of stress tensor (GPa) [Pressure= -3.5720E+01 GPa]
- sigma(1 1)= 3.57204017E+01 sigma(3 2)= -4.36919194E+00
- sigma(2 2)= 3.57204017E+01 sigma(3 1)= -4.36919194E+00
- sigma(3 3)= 3.57204017E+01 sigma(2 1)= -4.36919194E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 64.000 64.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.393629754577 -1.039E+01 7.772E-06 4.525E+02 2.309E-01 2.309E-01
ETOT 2 -10.417658573570 -2.403E-02 6.923E-08 5.354E+01 2.810E-03 2.337E-01
ETOT 3 -10.420253761787 -2.595E-03 5.535E-09 3.848E-01 1.627E-03 2.354E-01
ETOT 4 -10.420271239626 -1.748E-05 1.070E-09 3.014E-03 2.026E-04 2.356E-01
ETOT 5 -10.420271391224 -1.516E-07 4.066E-11 2.472E-04 1.131E-05 2.356E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.19811505E-03 sigma(3 2)= -1.74790776E-03
sigma(2 2)= -8.19811505E-03 sigma(3 1)= -1.74790776E-03
sigma(3 3)= -8.19811505E-03 sigma(2 1)= -1.74790776E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 1.131E-05 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.516E-07, res2: 2.472E-04, residm: 4.066E-11, diffor: 1.131E-05, }
etotal : -1.04202714E+01
entropy : 0.00000000E+00
fermie : 4.73443377E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.19811505E-03, -1.74790776E-03, -1.74790776E-03, ]
- [ -1.74790776E-03, -8.19811505E-03, -1.74790776E-03, ]
- [ -1.74790776E-03, -1.74790776E-03, -8.19811505E-03, ]
pressure_GPa: 2.4120E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35569761E-01, -2.35569761E-01, -2.35569761E-01, ]
- [ 2.35569761E-01, 2.35569761E-01, 2.35569761E-01, ]
force_length_stats: {min: 4.08018795E-01, max: 4.08018795E-01, mean: 4.08018795E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.43014126
2 1.11202 1.44080846
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475321075906675
Compensation charge over fine fft grid = 0.475327017427515
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48453 0.58389 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58389 0.70058 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07194 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07194 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07194
Atom # 2
0.48453 0.58389 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58389 0.70058 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07194 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07194 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07194
Total pseudopotential strength Dij (eV):
Atom # 1
13.18484 15.88852 0.00110 0.00110 0.00110 0.00194 0.00194 0.00194
15.88852 19.06376 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14148 -0.00280 -0.00280 -2.11040 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14148 -0.00280 -0.00332 -2.11040 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14148 -0.00332 -0.00332 -2.11040
0.00194 0.00171 -2.11040 -0.00332 -0.00332 -1.95764 -0.00393 -0.00393
0.00194 0.00171 -0.00332 -2.11040 -0.00332 -0.00393 -1.95764 -0.00393
0.00194 0.00171 -0.00332 -0.00332 -2.11040 -0.00393 -0.00393 -1.95764
Atom # 2
13.18484 15.88852 -0.00110 -0.00110 -0.00110 -0.00194 -0.00194 -0.00194
15.88852 19.06376 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14148 -0.00280 -0.00280 -2.11040 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14148 -0.00280 -0.00332 -2.11040 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14148 -0.00332 -0.00332 -2.11040
-0.00194 -0.00171 -2.11040 -0.00332 -0.00332 -1.95764 -0.00393 -0.00393
-0.00194 -0.00171 -0.00332 -2.11040 -0.00332 -0.00393 -1.95764 -0.00393
-0.00194 -0.00171 -0.00332 -0.00332 -2.11040 -0.00393 -0.00393 -1.95764
Augmentation waves occupancies Rhoij:
Atom # 1
1.92843 -0.59369 -0.17143 -0.17143 -0.17143 0.08263 0.08263 0.08263
-0.59369 0.18597 0.00664 0.00664 0.00664 -0.02116 -0.02116 -0.02116
-0.17143 0.00664 1.19606 0.42395 0.42395 0.11469 -0.16099 -0.16099
-0.17143 0.00664 0.42395 1.19606 0.42395 -0.16099 0.11469 -0.16099
-0.17143 0.00664 0.42395 0.42395 1.19606 -0.16099 -0.16099 0.11469
0.08263 -0.02116 0.11469 -0.16099 -0.16099 0.07489 -0.02355 -0.02355
0.08263 -0.02116 -0.16099 0.11469 -0.16099 -0.02355 0.07489 -0.02355
0.08263 -0.02116 -0.16099 -0.16099 0.11469 -0.02355 -0.02355 0.07489
Atom # 2
1.92843 -0.59369 0.17143 0.17143 0.17143 -0.08263 -0.08263 -0.08263
-0.59369 0.18597 -0.00664 -0.00664 -0.00664 0.02116 0.02116 0.02116
0.17143 -0.00664 1.19606 0.42395 0.42395 0.11469 -0.16099 -0.16099
0.17143 -0.00664 0.42395 1.19606 0.42395 -0.16099 0.11469 -0.16099
0.17143 -0.00664 0.42395 0.42395 1.19606 -0.16099 -0.16099 0.11469
-0.08263 0.02116 0.11469 -0.16099 -0.16099 0.07489 -0.02355 -0.02355
-0.08263 0.02116 -0.16099 0.11469 -0.16099 -0.02355 0.07489 -0.02355
-0.08263 0.02116 -0.16099 -0.16099 0.11469 -0.02355 -0.02355 0.07489
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35570E-01 2.35570E-01 (free atoms)
-2.35569761054823E-01 -2.35569761054823E-01 -2.35569761054823E-01
2.35569761054823E-01 2.35569761054823E-01 2.35569761054823E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.64898832738376E+00 1.64898832738376E+00 1.64898832738376E+00
-1.64898832738376E+00 -1.64898832738376E+00 -1.64898832738376E+00
Total energy (etotal) [Ha]= -1.04202713912238E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.456701350352 -1.046E+01 7.912E-04 3.768E+02 1.347E-01 3.702E-01
ETOT 2 -10.507818148482 -5.112E-02 2.568E-08 4.890E+00 2.296E-02 3.932E-01
ETOT 3 -10.507984139083 -1.660E-04 2.272E-09 5.105E-01 7.100E-04 3.939E-01
ETOT 4 -10.508000849715 -1.671E-05 9.424E-10 2.667E-03 4.213E-04 3.943E-01
ETOT 5 -10.508000936269 -8.655E-08 3.322E-12 1.195E-05 9.530E-05 3.944E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.31192673E-03 sigma(3 2)= -9.56292156E-03
sigma(2 2)= -7.31192673E-03 sigma(3 1)= -9.56292156E-03
sigma(3 3)= -7.31192673E-03 sigma(2 1)= -9.56292156E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 9.530E-05 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -8.655E-08, res2: 1.195E-05, residm: 3.322E-12, diffor: 9.530E-05, }
etotal : -1.05080009E+01
entropy : 0.00000000E+00
fermie : 4.74892220E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.31192673E-03, -9.56292156E-03, -9.56292156E-03, ]
- [ -9.56292156E-03, -7.31192673E-03, -9.56292156E-03, ]
- [ -9.56292156E-03, -9.56292156E-03, -7.31192673E-03, ]
pressure_GPa: 2.1512E+02
xred :
- [ -3.3653E-02, -3.3653E-02, -3.3653E-02, C]
- [ 2.5365E-01, 2.5365E-01, 2.5365E-01, C]
cartesian_forces: # hartree/bohr
- [ -3.94414225E-01, -3.94414225E-01, -3.94414225E-01, ]
- [ 3.94414225E-01, 3.94414225E-01, 3.94414225E-01, ]
force_length_stats: {min: 6.83145477E-01, max: 6.83145477E-01, mean: 6.83145477E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.42269823
2 1.11202 1.42603873
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.468668793294019
Compensation charge over fine fft grid = 0.468672449846897
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48508 0.58460 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.58460 0.70150 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005
0.00003 0.00001 -0.07935 -0.00015 -0.00015 -0.07833 -0.00018 -0.00018
0.00003 0.00001 -0.00015 -0.07935 -0.00015 -0.00018 -0.07833 -0.00018
0.00003 0.00001 -0.00015 -0.00015 -0.07935 -0.00018 -0.00018 -0.07833
0.00006 0.00005 -0.07833 -0.00018 -0.00018 -0.07286 -0.00021 -0.00021
0.00006 0.00005 -0.00018 -0.07833 -0.00018 -0.00021 -0.07286 -0.00021
0.00006 0.00005 -0.00018 -0.00018 -0.07833 -0.00021 -0.00021 -0.07286
Atom # 2
0.48508 0.58460 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
0.58460 0.70150 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005
-0.00003 -0.00001 -0.07935 -0.00015 -0.00015 -0.07833 -0.00018 -0.00018
-0.00003 -0.00001 -0.00015 -0.07935 -0.00015 -0.00018 -0.07833 -0.00018
-0.00003 -0.00001 -0.00015 -0.00015 -0.07935 -0.00018 -0.00018 -0.07833
-0.00006 -0.00005 -0.07833 -0.00018 -0.00018 -0.07286 -0.00021 -0.00021
-0.00006 -0.00005 -0.00018 -0.07833 -0.00018 -0.00021 -0.07286 -0.00021
-0.00006 -0.00005 -0.00018 -0.00018 -0.07833 -0.00021 -0.00021 -0.07286
Total pseudopotential strength Dij (eV):
Atom # 1
13.19961 15.90778 0.00071 0.00071 0.00071 0.00172 0.00172 0.00172
15.90778 19.08876 0.00017 0.00017 0.00017 0.00128 0.00128 0.00128
0.00071 0.00017 -2.15909 -0.00413 -0.00413 -2.13144 -0.00489 -0.00489
0.00071 0.00017 -0.00413 -2.15909 -0.00413 -0.00489 -2.13144 -0.00489
0.00071 0.00017 -0.00413 -0.00413 -2.15909 -0.00489 -0.00489 -2.13144
0.00172 0.00128 -2.13144 -0.00489 -0.00489 -1.98274 -0.00577 -0.00577
0.00172 0.00128 -0.00489 -2.13144 -0.00489 -0.00577 -1.98274 -0.00577
0.00172 0.00128 -0.00489 -0.00489 -2.13144 -0.00577 -0.00577 -1.98274
Atom # 2
13.19961 15.90778 -0.00071 -0.00071 -0.00071 -0.00172 -0.00172 -0.00172
15.90778 19.08876 -0.00017 -0.00017 -0.00017 -0.00128 -0.00128 -0.00128
-0.00071 -0.00017 -2.15909 -0.00413 -0.00413 -2.13144 -0.00489 -0.00489
-0.00071 -0.00017 -0.00413 -2.15909 -0.00413 -0.00489 -2.13144 -0.00489
-0.00071 -0.00017 -0.00413 -0.00413 -2.15909 -0.00489 -0.00489 -2.13144
-0.00172 -0.00128 -2.13144 -0.00489 -0.00489 -1.98274 -0.00577 -0.00577
-0.00172 -0.00128 -0.00489 -2.13144 -0.00489 -0.00577 -1.98274 -0.00577
-0.00172 -0.00128 -0.00489 -0.00489 -2.13144 -0.00577 -0.00577 -1.98274
Augmentation waves occupancies Rhoij:
Atom # 1
1.88705 -0.56967 -0.01778 -0.01778 -0.01778 -0.00474 -0.00474 -0.00474
-0.56967 0.18517 -0.04657 -0.04657 -0.04657 -0.02368 -0.02368 -0.02368
-0.01778 -0.04657 1.22004 -0.30326 -0.30326 0.11502 0.09076 0.09076
-0.01778 -0.04657 -0.30326 1.22004 -0.30326 0.09076 0.11502 0.09076
-0.01778 -0.04657 -0.30326 -0.30326 1.22004 0.09076 0.09076 0.11502
-0.00474 -0.02368 0.11502 0.09076 0.09076 0.04804 0.04765 0.04765
-0.00474 -0.02368 0.09076 0.11502 0.09076 0.04765 0.04804 0.04765
-0.00474 -0.02368 0.09076 0.09076 0.11502 0.04765 0.04765 0.04804
Atom # 2
1.88705 -0.56967 0.01778 0.01778 0.01778 0.00474 0.00474 0.00474
-0.56967 0.18517 0.04657 0.04657 0.04657 0.02368 0.02368 0.02368
0.01778 0.04657 1.22004 -0.30326 -0.30326 0.11502 0.09076 0.09076
0.01778 0.04657 -0.30326 1.22004 -0.30326 0.09076 0.11502 0.09076
0.01778 0.04657 -0.30326 -0.30326 1.22004 0.09076 0.09076 0.11502
0.00474 0.02368 0.11502 0.09076 0.09076 0.04804 0.04765 0.04765
0.00474 0.02368 0.09076 0.11502 0.09076 0.04765 0.04804 0.04765
0.00474 0.02368 0.09076 0.09076 0.11502 0.04765 0.04765 0.04804
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.35569761054823E-01 -2.35569761054823E-01 -2.35569761054823E-01
1.77556976105482E+00 1.77556976105482E+00 1.77556976105482E+00
Reduced coordinates (xred)
-3.36528230078319E-02 -3.36528230078319E-02 -3.36528230078318E-02
2.53652823007832E-01 2.53652823007832E-01 2.53652823007832E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.94414E-01 3.94414E-01 (free atoms)
-3.94414225323785E-01 -3.94414225323785E-01 -3.94414225323785E-01
3.94414225323785E-01 3.94414225323785E-01 3.94414225323785E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.76089957726649E+00 2.76089957726649E+00 2.76089957726649E+00
-2.76089957726649E+00 -2.76089957726649E+00 -2.76089957726649E+00
Total energy (etotal) [Ha]= -1.05080009362691E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.77295E-02
Relative =-8.38383E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.634092051565 -1.063E+01 3.328E-09 4.244E+02 5.888E-01 1.944E-01
ETOT 2 -10.653637756808 -1.955E-02 7.217E-12 4.793E+01 3.278E-03 1.911E-01
ETOT 3 -10.655011766024 -1.374E-03 4.882E-09 8.942E-01 4.458E-03 1.956E-01
ETOT 4 -10.655036125869 -2.436E-05 1.057E-10 6.350E-02 8.256E-05 1.955E-01
ETOT 5 -10.655037937248 -1.811E-06 1.163E-11 3.358E-04 6.025E-05 1.954E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20801537E-03 sigma(3 2)= -4.65197473E-03
sigma(2 2)= -6.20801537E-03 sigma(3 1)= -4.65197473E-03
sigma(3 3)= -6.20801537E-03 sigma(2 1)= -4.65197473E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 6.025E-05 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.811E-06, res2: 3.358E-04, residm: 1.163E-11, diffor: 6.025E-05, }
etotal : -1.06550379E+01
entropy : 0.00000000E+00
fermie : 4.58244821E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.20801537E-03, -4.65197473E-03, -4.65197473E-03, ]
- [ -4.65197473E-03, -6.20801537E-03, -4.65197473E-03, ]
- [ -4.65197473E-03, -4.65197473E-03, -6.20801537E-03, ]
pressure_GPa: 1.8265E+02
xred :
- [ -8.4132E-02, -8.4132E-02, -8.4132E-02, C]
- [ 3.0413E-01, 3.0413E-01, 3.0413E-01, C]
cartesian_forces: # hartree/bohr
- [ 1.95426137E-01, 1.95426137E-01, 1.95426137E-01, ]
- [ -1.95426137E-01, -1.95426137E-01, -1.95426137E-01, ]
force_length_stats: {min: 3.38487999E-01, max: 3.38487999E-01, mean: 3.38487999E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.40695209
2 1.11202 1.41576668
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.444048743628899
Compensation charge over fine fft grid = 0.444055012727025
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48492 0.58440 -0.00032 -0.00032 -0.00032 -0.00034 -0.00034 -0.00034
0.58440 0.70125 -0.00038 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040
-0.00032 -0.00038 -0.07915 -0.00003 -0.00003 -0.07810 -0.00004 -0.00004
-0.00032 -0.00038 -0.00003 -0.07915 -0.00003 -0.00004 -0.07810 -0.00004
-0.00032 -0.00038 -0.00003 -0.00003 -0.07915 -0.00004 -0.00004 -0.07810
-0.00034 -0.00040 -0.07810 -0.00004 -0.00004 -0.07259 -0.00005 -0.00005
-0.00034 -0.00040 -0.00004 -0.07810 -0.00004 -0.00005 -0.07259 -0.00005
-0.00034 -0.00040 -0.00004 -0.00004 -0.07810 -0.00005 -0.00005 -0.07259
Atom # 2
0.48492 0.58440 0.00032 0.00032 0.00032 0.00034 0.00034 0.00034
0.58440 0.70125 0.00038 0.00038 0.00038 0.00040 0.00040 0.00040
0.00032 0.00038 -0.07915 -0.00003 -0.00003 -0.07810 -0.00004 -0.00004
0.00032 0.00038 -0.00003 -0.07915 -0.00003 -0.00004 -0.07810 -0.00004
0.00032 0.00038 -0.00003 -0.00003 -0.07915 -0.00004 -0.00004 -0.07810
0.00034 0.00040 -0.07810 -0.00004 -0.00004 -0.07259 -0.00005 -0.00005
0.00034 0.00040 -0.00004 -0.07810 -0.00004 -0.00005 -0.07259 -0.00005
0.00034 0.00040 -0.00004 -0.00004 -0.07810 -0.00005 -0.00005 -0.07259
Total pseudopotential strength Dij (eV):
Atom # 1
13.19529 15.90237 -0.00860 -0.00860 -0.00860 -0.00917 -0.00917 -0.00917
15.90237 19.08200 -0.01030 -0.01030 -0.01030 -0.01097 -0.01097 -0.01097
-0.00860 -0.01030 -2.15386 -0.00092 -0.00092 -2.12523 -0.00108 -0.00108
-0.00860 -0.01030 -0.00092 -2.15386 -0.00092 -0.00108 -2.12523 -0.00108
-0.00860 -0.01030 -0.00092 -0.00092 -2.15386 -0.00108 -0.00108 -2.12523
-0.00917 -0.01097 -2.12523 -0.00108 -0.00108 -1.97538 -0.00127 -0.00127
-0.00917 -0.01097 -0.00108 -2.12523 -0.00108 -0.00127 -1.97538 -0.00127
-0.00917 -0.01097 -0.00108 -0.00108 -2.12523 -0.00127 -0.00127 -1.97538
Atom # 2
13.19529 15.90237 0.00860 0.00860 0.00860 0.00917 0.00917 0.00917
15.90237 19.08200 0.01030 0.01030 0.01030 0.01097 0.01097 0.01097
0.00860 0.01030 -2.15386 -0.00092 -0.00092 -2.12523 -0.00108 -0.00108
0.00860 0.01030 -0.00092 -2.15386 -0.00092 -0.00108 -2.12523 -0.00108
0.00860 0.01030 -0.00092 -0.00092 -2.15386 -0.00108 -0.00108 -2.12523
0.00917 0.01097 -2.12523 -0.00108 -0.00108 -1.97538 -0.00127 -0.00127
0.00917 0.01097 -0.00108 -2.12523 -0.00108 -0.00127 -1.97538 -0.00127
0.00917 0.01097 -0.00108 -0.00108 -2.12523 -0.00127 -0.00127 -1.97538
Augmentation waves occupancies Rhoij:
Atom # 1
1.87677 -0.53353 -0.00760 -0.00760 -0.00760 0.08637 0.08637 0.08637
-0.53353 0.18099 0.09006 0.09006 0.09006 0.00232 0.00232 0.00232
-0.00760 0.09006 1.37665 -0.29291 -0.29291 0.03983 0.10047 0.10047
-0.00760 0.09006 -0.29291 1.37665 -0.29291 0.10047 0.03983 0.10047
-0.00760 0.09006 -0.29291 -0.29291 1.37665 0.10047 0.10047 0.03983
0.08637 0.00232 0.03983 0.10047 0.10047 0.03009 0.02789 0.02789
0.08637 0.00232 0.10047 0.03983 0.10047 0.02789 0.03009 0.02789
0.08637 0.00232 0.10047 0.10047 0.03983 0.02789 0.02789 0.03009
Atom # 2
1.87677 -0.53353 0.00760 0.00760 0.00760 -0.08637 -0.08637 -0.08637
-0.53353 0.18099 -0.09006 -0.09006 -0.09006 -0.00232 -0.00232 -0.00232
0.00760 -0.09006 1.37665 -0.29291 -0.29291 0.03983 0.10047 0.10047
0.00760 -0.09006 -0.29291 1.37665 -0.29291 0.10047 0.03983 0.10047
0.00760 -0.09006 -0.29291 -0.29291 1.37665 0.10047 0.10047 0.03983
-0.08637 -0.00232 0.03983 0.10047 0.10047 0.03009 0.02789 0.02789
-0.08637 -0.00232 0.10047 0.03983 0.10047 0.02789 0.03009 0.02789
-0.08637 -0.00232 0.10047 0.10047 0.03983 0.02789 0.02789 0.03009
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.88924402637058E-01 -5.88924402637058E-01 -5.88924402637057E-01
2.12892440263706E+00 2.12892440263706E+00 2.12892440263706E+00
Reduced coordinates (xred)
-8.41320575195796E-02 -8.41320575195796E-02 -8.41320575195800E-02
3.04132057519579E-01 3.04132057519579E-01 3.04132057519580E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95426E-01 1.95426E-01 (free atoms)
1.95426137240423E-01 1.95426137240423E-01 1.95426137240423E-01
-1.95426137240423E-01 -1.95426137240423E-01 -1.95426137240423E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.36798296068296E+00 -1.36798296068296E+00 -1.36798296068296E+00
1.36798296068296E+00 1.36798296068296E+00 1.36798296068296E+00
Total energy (etotal) [Ha]= -1.06550379372479E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.47037E-01
Relative =-1.38956E-02
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.9543E-01 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.805E-13; max= 11.633E-12
reduced coordinates (array xred) for 2 atoms
-0.084132057520 -0.084132057520 -0.084132057520
0.304132057520 0.304132057520 0.304132057520
rms dE/dt= 1.3680E+00; max dE/dt= 1.3680E+00; dE/dt below (all hartree)
1 -1.367982960683 -1.367982960683 -1.367982960683
2 1.367982960683 1.367982960683 1.367982960683
cartesian coordinates (angstrom) at end:
1 -0.31164537145801 -0.31164537145801 -0.31164537145801
2 1.12657827268661 1.12657827268661 1.12657827268661
cartesian forces (hartree/bohr) at end:
1 0.19542613724042 0.19542613724042 0.19542613724042
2 -0.19542613724042 -0.19542613724042 -0.19542613724042
frms,max,avg= 1.9542614E-01 1.9542614E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 10.04921517858940 10.04921517858940 10.04921517858940
2 -10.04921517858940 -10.04921517858940 -10.04921517858940
frms,max,avg= 1.0049215E+01 1.0049215E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.45824 Average Vxc (hartree)= -0.46756
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35549 0.33278 0.33278 0.45824 0.56999 0.70391 0.70391 0.76032
1.06420 1.14510 1.14510 1.23351
Fermi (or HOMO) energy (eV) = 12.46948 Average Vxc (eV)= -12.72283
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.67330 9.05546 9.05546 12.46948 15.51030 19.15436 19.15436 20.68942
28.95832 31.15968 31.15968 33.56538
--- !EnergyTerms
iteration_state : {dtset: 5, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.37420559236822E+00
hartree : 1.28590119825110E+00
xc : -3.86355255457480E+00
Ewald energy : -1.24590591803526E+01
psp_core : 5.49532697036699E-01
local_psp : -6.31760853797192E+00
spherical_terms : 1.77554284799541E+00
total_energy : -1.06550379372479E+01
total_energy_eV : -2.89938327353315E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.53664417416691E+00
Ewald energy : -1.24590591803526E+01
psp_core : 5.49532697036699E-01
xc_dc : -4.10567023428044E-01
spherical_terms : 1.28763285322931E-01
total_energy_dc : -1.06546860472541E+01
total_energy_dc_eV : -2.89928751939618E+02
...
rms coord change= 8.4132E-02 atom, delta coord (reduced):
1 -0.084132057520 -0.084132057520 -0.084132057520
2 0.084132057520 0.084132057520 0.084132057520
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20801537E-03 sigma(3 2)= -4.65197473E-03
sigma(2 2)= -6.20801537E-03 sigma(3 1)= -4.65197473E-03
sigma(3 3)= -6.20801537E-03 sigma(2 1)= -4.65197473E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.8265E+02 GPa]
- sigma(1 1)= -1.82646087E+02 sigma(3 2)= -1.36865799E+02
- sigma(2 2)= -1.82646087E+02 sigma(3 1)= -1.36865799E+02
- sigma(3 3)= -1.82646087E+02 sigma(2 1)= -1.36865799E+02
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 3, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 64.000 64.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.531215163315 -1.053E+01 7.772E-06 7.591E+01 2.297E-01 2.297E-01
ETOT 2 -10.431627921870 9.959E-02 6.343E-08 7.490E+00 5.240E-03 2.350E-01
ETOT 3 -10.420305506396 1.132E-02 4.742E-09 1.178E-01 9.339E-04 2.359E-01
ETOT 4 -10.420270228800 3.528E-05 4.802E-10 1.740E-03 2.982E-04 2.356E-01
ETOT 5 -10.420271393161 -1.164E-06 2.328E-11 1.747E-05 2.149E-05 2.356E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20166716E-03 sigma(3 2)= -1.74765211E-03
sigma(2 2)= -8.20166716E-03 sigma(3 1)= -1.74765211E-03
sigma(3 3)= -8.20166716E-03 sigma(2 1)= -1.74765211E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 2.149E-05 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.164E-06, res2: 1.747E-05, residm: 2.328E-11, diffor: 2.149E-05, }
etotal : -1.04202714E+01
entropy : 0.00000000E+00
fermie : 4.97018832E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.20166716E-03, -1.74765211E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -8.20166716E-03, -1.74765211E-03, ]
- [ -1.74765211E-03, -1.74765211E-03, -8.20166716E-03, ]
pressure_GPa: 2.4130E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35567618E-01, -2.35567618E-01, -2.35567618E-01, ]
- [ 2.35567618E-01, 2.35567618E-01, 2.35567618E-01, ]
force_length_stats: {min: 4.08015083E-01, max: 4.08015083E-01, mean: 4.08015083E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.43018232
2 1.11202 1.44084977
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475375873458584
Compensation charge over fine fft grid = 0.475340142101686
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18493 15.88864 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88864 19.06392 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
0.00193 0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Atom # 2
13.18493 15.88864 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88864 19.06392 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14160 -0.00280 -0.00280 -2.11054 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14160 -0.00280 -0.00332 -2.11054 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14160 -0.00332 -0.00332 -2.11054
-0.00193 -0.00171 -2.11054 -0.00332 -0.00332 -1.95781 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11054 -0.00332 -0.00393 -1.95781 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11054 -0.00393 -0.00393 -1.95781
Augmentation waves occupancies Rhoij:
Atom # 1
1.92840 -0.59364 -0.17141 -0.17141 -0.17141 0.08262 0.08262 0.08262
-0.59364 0.18594 0.00662 0.00662 0.00662 -0.02116 -0.02116 -0.02116
-0.17141 0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
-0.17141 0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
-0.17141 0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
0.08262 -0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
0.08262 -0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
0.08262 -0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
Atom # 2
1.92840 -0.59364 0.17141 0.17141 0.17141 -0.08262 -0.08262 -0.08262
-0.59364 0.18594 -0.00662 -0.00662 -0.00662 0.02116 0.02116 0.02116
0.17141 -0.00662 1.19592 0.42394 0.42394 0.11475 -0.16097 -0.16097
0.17141 -0.00662 0.42394 1.19592 0.42394 -0.16097 0.11475 -0.16097
0.17141 -0.00662 0.42394 0.42394 1.19592 -0.16097 -0.16097 0.11475
-0.08262 0.02116 0.11475 -0.16097 -0.16097 0.07491 -0.02357 -0.02357
-0.08262 0.02116 -0.16097 0.11475 -0.16097 -0.02357 0.07491 -0.02357
-0.08262 0.02116 -0.16097 -0.16097 0.11475 -0.02357 -0.02357 0.07491
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35568E-01 2.35568E-01 (free atoms)
-2.35567618057736E-01 -2.35567618057736E-01 -2.35567618057736E-01
2.35567618057736E-01 2.35567618057736E-01 2.35567618057736E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.64897332640415E+00 1.64897332640415E+00 1.64897332640415E+00
-1.64897332640415E+00 -1.64897332640415E+00 -1.64897332640415E+00
Total energy (etotal) [Ha]= -1.04202713931613E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.586290427592 -1.059E+01 1.610E-03 7.229E+01 1.514E-01 3.870E-01
ETOT 2 -10.507411540734 7.888E-02 3.816E-08 5.882E+00 8.433E-03 3.954E-01
ETOT 3 -10.507741059692 -3.295E-04 2.210E-09 6.965E-01 9.771E-05 3.955E-01
ETOT 4 -10.507994975364 -2.539E-04 5.439E-10 9.802E-04 1.042E-03 3.945E-01
ETOT 5 -10.507995915115 -9.398E-07 6.984E-11 9.190E-05 8.574E-05 3.944E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.31414070E-03 sigma(3 2)= -9.56346545E-03
sigma(2 2)= -7.31414070E-03 sigma(3 1)= -9.56346545E-03
sigma(3 3)= -7.31414070E-03 sigma(2 1)= -9.56346545E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 8.574E-05 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -9.398E-07, res2: 9.190E-05, residm: 6.984E-11, diffor: 8.574E-05, }
etotal : -1.05079959E+01
entropy : 0.00000000E+00
fermie : 4.88463084E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.31414070E-03, -9.56346545E-03, -9.56346545E-03, ]
- [ -9.56346545E-03, -7.31414070E-03, -9.56346545E-03, ]
- [ -9.56346545E-03, -9.56346545E-03, -7.31414070E-03, ]
pressure_GPa: 2.1519E+02
xred :
- [ -3.3653E-02, -3.3653E-02, -3.3653E-02, C]
- [ 2.5365E-01, 2.5365E-01, 2.5365E-01, C]
cartesian_forces: # hartree/bohr
- [ -3.94399747E-01, -3.94399747E-01, -3.94399747E-01, ]
- [ 3.94399747E-01, 3.94399747E-01, 3.94399747E-01, ]
force_length_stats: {min: 6.83120400E-01, max: 6.83120400E-01, mean: 6.83120400E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.42271549
2 1.11202 1.42605564
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.468595824614850
Compensation charge over fine fft grid = 0.468666836703364
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48508 0.58460 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.58460 0.70150 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005
0.00003 0.00001 -0.07934 -0.00015 -0.00015 -0.07833 -0.00018 -0.00018
0.00003 0.00001 -0.00015 -0.07934 -0.00015 -0.00018 -0.07833 -0.00018
0.00003 0.00001 -0.00015 -0.00015 -0.07934 -0.00018 -0.00018 -0.07833
0.00006 0.00005 -0.07833 -0.00018 -0.00018 -0.07286 -0.00021 -0.00021
0.00006 0.00005 -0.00018 -0.07833 -0.00018 -0.00021 -0.07286 -0.00021
0.00006 0.00005 -0.00018 -0.00018 -0.07833 -0.00021 -0.00021 -0.07286
Atom # 2
0.48508 0.58460 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
0.58460 0.70150 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005
-0.00003 -0.00001 -0.07934 -0.00015 -0.00015 -0.07833 -0.00018 -0.00018
-0.00003 -0.00001 -0.00015 -0.07934 -0.00015 -0.00018 -0.07833 -0.00018
-0.00003 -0.00001 -0.00015 -0.00015 -0.07934 -0.00018 -0.00018 -0.07833
-0.00006 -0.00005 -0.07833 -0.00018 -0.00018 -0.07286 -0.00021 -0.00021
-0.00006 -0.00005 -0.00018 -0.07833 -0.00018 -0.00021 -0.07286 -0.00021
-0.00006 -0.00005 -0.00018 -0.00018 -0.07833 -0.00021 -0.00021 -0.07286
Total pseudopotential strength Dij (eV):
Atom # 1
13.19957 15.90773 0.00070 0.00070 0.00070 0.00171 0.00171 0.00171
15.90773 19.08871 0.00016 0.00016 0.00016 0.00127 0.00127 0.00127
0.00070 0.00016 -2.15906 -0.00413 -0.00413 -2.13140 -0.00489 -0.00489
0.00070 0.00016 -0.00413 -2.15906 -0.00413 -0.00489 -2.13140 -0.00489
0.00070 0.00016 -0.00413 -0.00413 -2.15906 -0.00489 -0.00489 -2.13140
0.00171 0.00127 -2.13140 -0.00489 -0.00489 -1.98269 -0.00578 -0.00578
0.00171 0.00127 -0.00489 -2.13140 -0.00489 -0.00578 -1.98269 -0.00578
0.00171 0.00127 -0.00489 -0.00489 -2.13140 -0.00578 -0.00578 -1.98269
Atom # 2
13.19957 15.90773 -0.00070 -0.00070 -0.00070 -0.00171 -0.00171 -0.00171
15.90773 19.08871 -0.00016 -0.00016 -0.00016 -0.00127 -0.00127 -0.00127
-0.00070 -0.00016 -2.15906 -0.00413 -0.00413 -2.13140 -0.00489 -0.00489
-0.00070 -0.00016 -0.00413 -2.15906 -0.00413 -0.00489 -2.13140 -0.00489
-0.00070 -0.00016 -0.00413 -0.00413 -2.15906 -0.00489 -0.00489 -2.13140
-0.00171 -0.00127 -2.13140 -0.00489 -0.00489 -1.98269 -0.00578 -0.00578
-0.00171 -0.00127 -0.00489 -2.13140 -0.00489 -0.00578 -1.98269 -0.00578
-0.00171 -0.00127 -0.00489 -0.00489 -2.13140 -0.00578 -0.00578 -1.98269
Augmentation waves occupancies Rhoij:
Atom # 1
1.88711 -0.56971 -0.01785 -0.01785 -0.01785 -0.00475 -0.00475 -0.00475
-0.56971 0.18524 -0.04663 -0.04663 -0.04663 -0.02372 -0.02372 -0.02372
-0.01785 -0.04663 1.21999 -0.30325 -0.30325 0.11505 0.09075 0.09075
-0.01785 -0.04663 -0.30325 1.21999 -0.30325 0.09075 0.11505 0.09075
-0.01785 -0.04663 -0.30325 -0.30325 1.21999 0.09075 0.09075 0.11505
-0.00475 -0.02372 0.11505 0.09075 0.09075 0.04804 0.04766 0.04766
-0.00475 -0.02372 0.09075 0.11505 0.09075 0.04766 0.04804 0.04766
-0.00475 -0.02372 0.09075 0.09075 0.11505 0.04766 0.04766 0.04804
Atom # 2
1.88711 -0.56971 0.01785 0.01785 0.01785 0.00475 0.00475 0.00475
-0.56971 0.18524 0.04663 0.04663 0.04663 0.02372 0.02372 0.02372
0.01785 0.04663 1.21999 -0.30325 -0.30325 0.11505 0.09075 0.09075
0.01785 0.04663 -0.30325 1.21999 -0.30325 0.09075 0.11505 0.09075
0.01785 0.04663 -0.30325 -0.30325 1.21999 0.09075 0.09075 0.11505
0.00475 0.02372 0.11505 0.09075 0.09075 0.04804 0.04766 0.04766
0.00475 0.02372 0.09075 0.11505 0.09075 0.04766 0.04804 0.04766
0.00475 0.02372 0.09075 0.09075 0.11505 0.04766 0.04766 0.04804
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.35567618057736E-01 -2.35567618057736E-01 -2.35567618057736E-01
1.77556761805774E+00 1.77556761805774E+00 1.77556761805774E+00
Reduced coordinates (xred)
-3.36525168653908E-02 -3.36525168653909E-02 -3.36525168653909E-02
2.53652516865391E-01 2.53652516865391E-01 2.53652516865391E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.94400E-01 3.94400E-01 (free atoms)
-3.94399746649885E-01 -3.94399746649885E-01 -3.94399746649885E-01
3.94399746649885E-01 3.94399746649885E-01 3.94399746649885E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.76079822654920E+00 2.76079822654920E+00 2.76079822654920E+00
-2.76079822654920E+00 -2.76079822654920E+00 -2.76079822654920E+00
Total energy (etotal) [Ha]= -1.05079959151145E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.77245E-02
Relative =-8.38335E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -10.832263723949 -1.083E+01 3.326E-09 1.221E+02 5.766E-01 1.822E-01
ETOT 2 -10.656638818539 1.756E-01 1.202E-11 1.804E+01 6.147E-03 1.884E-01
ETOT 3 -10.654952200942 1.687E-03 5.855E-09 1.654E-01 1.014E-02 1.985E-01
ETOT 4 -10.655039260889 -8.706E-05 8.057E-11 1.084E-02 2.703E-03 1.958E-01
ETOT 5 -10.655044123382 -4.862E-06 2.768E-12 3.256E-04 4.187E-04 1.954E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20655935E-03 sigma(3 2)= -4.64924057E-03
sigma(2 2)= -6.20655935E-03 sigma(3 1)= -4.64924057E-03
sigma(3 3)= -6.20655935E-03 sigma(2 1)= -4.64924057E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 4.187E-04 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -4.862E-06, res2: 3.256E-04, residm: 2.768E-12, diffor: 4.187E-04, }
etotal : -1.06550441E+01
entropy : 0.00000000E+00
fermie : 5.38946440E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.20655935E-03, -4.64924057E-03, -4.64924057E-03, ]
- [ -4.64924057E-03, -6.20655935E-03, -4.64924057E-03, ]
- [ -4.64924057E-03, -4.64924057E-03, -6.20655935E-03, ]
pressure_GPa: 1.8260E+02
xred :
- [ -8.4131E-02, -8.4131E-02, -8.4131E-02, C]
- [ 3.0413E-01, 3.0413E-01, 3.0413E-01, C]
cartesian_forces: # hartree/bohr
- [ 1.95378274E-01, 1.95378274E-01, 1.95378274E-01, ]
- [ -1.95378274E-01, -1.95378274E-01, -1.95378274E-01, ]
force_length_stats: {min: 3.38405097E-01, max: 3.38405097E-01, mean: 3.38405097E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.40703960
2 1.11202 1.41585563
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.444443713850057
Compensation charge over fine fft grid = 0.444069747312897
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48493 0.58441 -0.00032 -0.00032 -0.00032 -0.00034 -0.00034 -0.00034
0.58441 0.70126 -0.00038 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040
-0.00032 -0.00038 -0.07917 -0.00003 -0.00003 -0.07812 -0.00004 -0.00004
-0.00032 -0.00038 -0.00003 -0.07917 -0.00003 -0.00004 -0.07812 -0.00004
-0.00032 -0.00038 -0.00003 -0.00003 -0.07917 -0.00004 -0.00004 -0.07812
-0.00034 -0.00040 -0.07812 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
-0.00034 -0.00040 -0.00004 -0.07812 -0.00004 -0.00005 -0.07261 -0.00005
-0.00034 -0.00040 -0.00004 -0.00004 -0.07812 -0.00005 -0.00005 -0.07261
Atom # 2
0.48493 0.58441 0.00032 0.00032 0.00032 0.00034 0.00034 0.00034
0.58441 0.70126 0.00038 0.00038 0.00038 0.00040 0.00040 0.00040
0.00032 0.00038 -0.07917 -0.00003 -0.00003 -0.07812 -0.00004 -0.00004
0.00032 0.00038 -0.00003 -0.07917 -0.00003 -0.00004 -0.07812 -0.00004
0.00032 0.00038 -0.00003 -0.00003 -0.07917 -0.00004 -0.00004 -0.07812
0.00034 0.00040 -0.07812 -0.00004 -0.00004 -0.07261 -0.00005 -0.00005
0.00034 0.00040 -0.00004 -0.07812 -0.00004 -0.00005 -0.07261 -0.00005
0.00034 0.00040 -0.00004 -0.00004 -0.07812 -0.00005 -0.00005 -0.07261
Total pseudopotential strength Dij (eV):
Atom # 1
13.19549 15.90265 -0.00858 -0.00858 -0.00858 -0.00915 -0.00915 -0.00915
15.90265 19.08238 -0.01027 -0.01027 -0.01027 -0.01094 -0.01094 -0.01094
-0.00858 -0.01027 -2.15426 -0.00092 -0.00092 -2.12570 -0.00108 -0.00108
-0.00858 -0.01027 -0.00092 -2.15426 -0.00092 -0.00108 -2.12570 -0.00108
-0.00858 -0.01027 -0.00092 -0.00092 -2.15426 -0.00108 -0.00108 -2.12570
-0.00915 -0.01094 -2.12570 -0.00108 -0.00108 -1.97594 -0.00128 -0.00128
-0.00915 -0.01094 -0.00108 -2.12570 -0.00108 -0.00128 -1.97594 -0.00128
-0.00915 -0.01094 -0.00108 -0.00108 -2.12570 -0.00128 -0.00128 -1.97594
Atom # 2
13.19549 15.90265 0.00858 0.00858 0.00858 0.00915 0.00915 0.00915
15.90265 19.08238 0.01027 0.01027 0.01027 0.01094 0.01094 0.01094
0.00858 0.01027 -2.15426 -0.00092 -0.00092 -2.12570 -0.00108 -0.00108
0.00858 0.01027 -0.00092 -2.15426 -0.00092 -0.00108 -2.12570 -0.00108
0.00858 0.01027 -0.00092 -0.00092 -2.15426 -0.00108 -0.00108 -2.12570
0.00915 0.01094 -2.12570 -0.00108 -0.00108 -1.97594 -0.00128 -0.00128
0.00915 0.01094 -0.00108 -2.12570 -0.00108 -0.00128 -1.97594 -0.00128
0.00915 0.01094 -0.00108 -0.00108 -2.12570 -0.00128 -0.00128 -1.97594
Augmentation waves occupancies Rhoij:
Atom # 1
1.87608 -0.53309 -0.00767 -0.00767 -0.00767 0.08641 0.08641 0.08641
-0.53309 0.18089 0.09019 0.09019 0.09019 0.00241 0.00241 0.00241
-0.00767 0.09019 1.37573 -0.29281 -0.29281 0.04024 0.10036 0.10036
-0.00767 0.09019 -0.29281 1.37573 -0.29281 0.10036 0.04024 0.10036
-0.00767 0.09019 -0.29281 -0.29281 1.37573 0.10036 0.10036 0.04024
0.08641 0.00241 0.04024 0.10036 0.10036 0.03014 0.02797 0.02797
0.08641 0.00241 0.10036 0.04024 0.10036 0.02797 0.03014 0.02797
0.08641 0.00241 0.10036 0.10036 0.04024 0.02797 0.02797 0.03014
Atom # 2
1.87608 -0.53309 0.00767 0.00767 0.00767 -0.08641 -0.08641 -0.08641
-0.53309 0.18089 -0.09019 -0.09019 -0.09019 -0.00241 -0.00241 -0.00241
0.00767 -0.09019 1.37573 -0.29281 -0.29281 0.04024 0.10036 0.10036
0.00767 -0.09019 -0.29281 1.37573 -0.29281 0.10036 0.04024 0.10036
0.00767 -0.09019 -0.29281 -0.29281 1.37573 0.10036 0.10036 0.04024
-0.08641 -0.00241 0.04024 0.10036 0.10036 0.03014 0.02797 0.02797
-0.08641 -0.00241 0.10036 0.04024 0.10036 0.02797 0.03014 0.02797
-0.08641 -0.00241 0.10036 0.10036 0.04024 0.02797 0.02797 0.03014
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.88919045144340E-01 -5.88919045144340E-01 -5.88919045144340E-01
2.12891904514434E+00 2.12891904514434E+00 2.12891904514434E+00
Reduced coordinates (xred)
-8.41312921634773E-02 -8.41312921634771E-02 -8.41312921634771E-02
3.04131292163477E-01 3.04131292163477E-01 3.04131292163477E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95378E-01 1.95378E-01 (free atoms)
1.95378274084218E-01 1.95378274084218E-01 1.95378274084218E-01
-1.95378274084218E-01 -1.95378274084218E-01 -1.95378274084218E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.36764791858953E+00 -1.36764791858953E+00 -1.36764791858953E+00
1.36764791858953E+00 1.36764791858953E+00 1.36764791858953E+00
Total energy (etotal) [Ha]= -1.06550441233822E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.47048E-01
Relative =-1.38967E-02
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.9538E-01 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.010E-14; max= 27.678E-13
reduced coordinates (array xred) for 2 atoms
-0.084131292163 -0.084131292163 -0.084131292163
0.304131292163 0.304131292163 0.304131292163
rms dE/dt= 1.3676E+00; max dE/dt= 1.3676E+00; dE/dt below (all hartree)
1 -1.367647918590 -1.367647918590 -1.367647918590
2 1.367647918590 1.367647918590 1.367647918590
cartesian coordinates (angstrom) at end:
1 -0.31164253639497 -0.31164253639497 -0.31164253639497
2 1.12657543762357 1.12657543762357 1.12657543762357
cartesian forces (hartree/bohr) at end:
1 0.19537827408422 0.19537827408422 0.19537827408422
2 -0.19537827408422 -0.19537827408422 -0.19537827408422
frms,max,avg= 1.9537827E-01 1.9537827E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 10.04675395634644 10.04675395634644 10.04675395634643
2 -10.04675395634644 -10.04675395634644 -10.04675395634643
frms,max,avg= 1.0046754E+01 1.0046754E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.53895 Average Vxc (hartree)= -0.46759
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35554 0.33271 0.33271 0.45812 0.56988 0.70386 0.70386 0.76025
1.06410 1.14508 1.14508 1.23333
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 14.66548 Average Vxc (eV)= -12.72386
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.67482 9.05362 9.05362 12.46619 15.50730 19.15307 19.15307 20.68738
28.95576 31.15919 31.15919 33.56054
--- !EnergyTerms
iteration_state : {dtset: 6, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.37425823917383E+00
hartree : 1.28555073314783E+00
xc : -3.86333684292266E+00
Ewald energy : -1.24590501470636E+01
psp_core : 5.49532697036699E-01
local_psp : -6.31730711650363E+00
spherical_terms : 1.77702181650509E+00
internal : -1.06533306206264E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.06533306206264E+01
total_energy_eV : -2.89891868905358E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.53601967756372E+00
Ewald energy : -1.24590501470636E+01
psp_core : 5.49532697036699E-01
xc_dc : -4.10288733039008E-01
spherical_terms : 1.28742382119970E-01
internal : -1.06550441233822E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.06550441233822E+01
total_energy_dc_eV : -2.89938495686590E+02
...
rms coord change= 8.4131E-02 atom, delta coord (reduced):
1 -0.084131292163 -0.084131292163 -0.084131292163
2 0.084131292163 0.084131292163 0.084131292163
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.20655935E-03 sigma(3 2)= -4.64924057E-03
sigma(2 2)= -6.20655935E-03 sigma(3 1)= -4.64924057E-03
sigma(3 3)= -6.20655935E-03 sigma(2 1)= -4.64924057E-03
-Cartesian components of stress tensor (GPa) [Pressure= 1.8260E+02 GPa]
- sigma(1 1)= -1.82603250E+02 sigma(3 2)= -1.36785357E+02
- sigma(2 2)= -1.82603250E+02 sigma(3 1)= -1.36785357E+02
- sigma(3 3)= -1.82603250E+02 sigma(2 1)= -1.36785357E+02
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 19.360 => boxcut(ratio)= 1.84165
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-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 87.938 87.929
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.494489455685 -1.149E+01 5.377E-06 1.636E+01 7.886E-02 7.886E-02
ETOT 2 -11.474850078387 1.964E-02 9.054E-11 1.229E+00 5.335E-03 8.419E-02
ETOT 3 -11.473256783697 1.593E-03 3.185E-07 1.357E-02 1.277E-03 8.547E-02
ETOT 4 -11.473247643349 9.140E-06 2.626E-10 1.368E-04 1.613E-04 8.531E-02
ETOT 5 -11.473247654187 -1.084E-08 3.166E-11 3.003E-06 5.522E-06 8.531E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21143190E-03 sigma(3 2)= -1.48716897E-04
sigma(2 2)= 1.21143190E-03 sigma(3 1)= -1.48716897E-04
sigma(3 3)= 1.21143190E-03 sigma(2 1)= -1.48716897E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 5.522E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.084E-08, res2: 3.003E-06, residm: 3.166E-11, diffor: 5.522E-06, }
etotal : -1.14732477E+01
entropy : 0.00000000E+00
fermie : 3.42196614E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21143190E-03, -1.48716897E-04, -1.48716897E-04, ]
- [ -1.48716897E-04, 1.21143190E-03, -1.48716897E-04, ]
- [ -1.48716897E-04, -1.48716897E-04, 1.21143190E-03, ]
pressure_GPa: -3.5642E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.53125304E-02, -8.53125304E-02, -8.53125304E-02, ]
- [ 8.53125304E-02, 8.53125304E-02, 8.53125304E-02, ]
force_length_stats: {min: 1.47765637E-01, max: 1.47765637E-01, mean: 1.47765637E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26265180
2 1.11202 1.27192825
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.229333161255364
Compensation charge over fine fft grid = 0.229284839445432
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49085 0.59219 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59219 0.71142 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.00002 0.00002 -0.08601 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
0.00002 0.00002 -0.00011 -0.08601 -0.00011 -0.00013 -0.08630 -0.00013
0.00002 0.00002 -0.00011 -0.00011 -0.08601 -0.00013 -0.00013 -0.08630
0.00004 0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
0.00004 0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
0.00004 0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Atom # 2
0.49085 0.59219 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59219 0.71142 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
-0.00002 -0.00002 -0.08601 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
-0.00002 -0.00002 -0.00011 -0.08601 -0.00011 -0.00013 -0.08630 -0.00013
-0.00002 -0.00002 -0.00011 -0.00011 -0.08601 -0.00013 -0.00013 -0.08630
-0.00004 -0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
-0.00004 -0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
-0.00004 -0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Total pseudopotential strength Dij (eV):
Atom # 1
13.35667 16.11421 0.00065 0.00065 0.00065 0.00108 0.00108 0.00108
16.11421 19.35863 0.00050 0.00050 0.00050 0.00098 0.00098 0.00098
0.00065 0.00050 -2.34032 -0.00287 -0.00287 -2.34843 -0.00343 -0.00343
0.00065 0.00050 -0.00287 -2.34032 -0.00287 -0.00343 -2.34843 -0.00343
0.00065 0.00050 -0.00287 -0.00287 -2.34032 -0.00343 -0.00343 -2.34843
0.00108 0.00098 -2.34843 -0.00343 -0.00343 -2.24215 -0.00410 -0.00410
0.00108 0.00098 -0.00343 -2.34843 -0.00343 -0.00410 -2.24215 -0.00410
0.00108 0.00098 -0.00343 -0.00343 -2.34843 -0.00410 -0.00410 -2.24215
Atom # 2
13.35667 16.11421 -0.00065 -0.00065 -0.00065 -0.00108 -0.00108 -0.00108
16.11421 19.35863 -0.00050 -0.00050 -0.00050 -0.00098 -0.00098 -0.00098
-0.00065 -0.00050 -2.34032 -0.00287 -0.00287 -2.34843 -0.00343 -0.00343
-0.00065 -0.00050 -0.00287 -2.34032 -0.00287 -0.00343 -2.34843 -0.00343
-0.00065 -0.00050 -0.00287 -0.00287 -2.34032 -0.00343 -0.00343 -2.34843
-0.00108 -0.00098 -2.34843 -0.00343 -0.00343 -2.24215 -0.00410 -0.00410
-0.00108 -0.00098 -0.00343 -2.34843 -0.00343 -0.00410 -2.24215 -0.00410
-0.00108 -0.00098 -0.00343 -0.00343 -2.34843 -0.00410 -0.00410 -2.24215
Augmentation waves occupancies Rhoij:
Atom # 1
1.76811 -0.16100 -0.17188 -0.17188 -0.17188 0.08327 0.08327 0.08327
-0.16100 0.04768 0.03628 0.03628 0.03628 -0.01326 -0.01326 -0.01326
-0.17188 0.03628 1.84558 0.23786 0.23786 -0.40604 -0.10522 -0.10522
-0.17188 0.03628 0.23786 1.84558 0.23786 -0.10522 -0.40604 -0.10522
-0.17188 0.03628 0.23786 0.23786 1.84558 -0.10522 -0.10522 -0.40604
0.08327 -0.01326 -0.40604 -0.10522 -0.10522 0.14410 0.03293 0.03293
0.08327 -0.01326 -0.10522 -0.40604 -0.10522 0.03293 0.14410 0.03293
0.08327 -0.01326 -0.10522 -0.10522 -0.40604 0.03293 0.03293 0.14410
Atom # 2
1.76811 -0.16100 0.17188 0.17188 0.17188 -0.08327 -0.08327 -0.08327
-0.16100 0.04768 -0.03628 -0.03628 -0.03628 0.01326 0.01326 0.01326
0.17188 -0.03628 1.84558 0.23786 0.23786 -0.40604 -0.10522 -0.10522
0.17188 -0.03628 0.23786 1.84558 0.23786 -0.10522 -0.40604 -0.10522
0.17188 -0.03628 0.23786 0.23786 1.84558 -0.10522 -0.10522 -0.40604
-0.08327 0.01326 -0.40604 -0.10522 -0.10522 0.14410 0.03293 0.03293
-0.08327 0.01326 -0.10522 -0.40604 -0.10522 0.03293 0.14410 0.03293
-0.08327 0.01326 -0.10522 -0.10522 -0.40604 0.03293 0.03293 0.14410
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.53125E-02 8.53125E-02 (free atoms)
-8.53125303590806E-02 -8.53125303590806E-02 -8.53125303590806E-02
8.53125303590806E-02 8.53125303590806E-02 8.53125303590806E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.97187712513564E-01 5.97187712513564E-01 5.97187712513565E-01
-5.97187712513564E-01 -5.97187712513564E-01 -5.97187712513565E-01
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 0.00000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 8.57500000000000E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.94974746830583E+00 4.94974746830583E+00 4.94974746830583E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.21143190461923E-03 -1.48716897085604E-04 -1.48716897085606E-04
-1.48716897085604E-04 1.21143190461923E-03 -1.48716897085605E-04
-1.48716897085606E-04 -1.48716897085605E-04 1.21143190461923E-03
Total energy (etotal) [Ha]= -1.14732476541872E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.508878931078 -1.151E+01 3.878E-09 2.243E+00 6.612E-02 1.919E-02
ETOT 2 -11.506548464970 2.330E-03 2.581E-11 1.792E-01 2.710E-03 1.648E-02
ETOT 3 -11.506385694629 1.628E-04 3.328E-08 2.504E-03 9.839E-04 1.550E-02
ETOT 4 -11.506385943512 -2.489E-07 4.107E-10 1.413E-05 1.135E-05 1.549E-02
ETOT 5 -11.506385952214 -8.702E-09 2.645E-13 4.862E-08 3.975E-06 1.549E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.94255754E-04 sigma(3 2)= -3.79133796E-05
sigma(2 2)= 2.94255754E-04 sigma(3 1)= -3.79133796E-05
sigma(3 3)= 2.94255754E-04 sigma(2 1)= -3.79133796E-05
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 3.975E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3727997, 3.3727997, ]
- [ 3.3727997, 0.0000000, 3.3727997, ]
- [ 3.3727997, 3.3727997, 0.0000000, ]
lattice_lengths: [ 4.76986, 4.76986, 4.76986, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6736437E+01
convergence: {deltae: -8.702E-09, res2: 4.862E-08, residm: 2.645E-13, diffor: 3.975E-06, }
etotal : -1.15063860E+01
entropy : 0.00000000E+00
fermie : 3.52876535E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.94255754E-04, -3.79133796E-05, -3.79133796E-05, ]
- [ -3.79133796E-05, 2.94255754E-04, -3.79133796E-05, ]
- [ -3.79133796E-05, -3.79133796E-05, 2.94255754E-04, ]
pressure_GPa: -8.6573E+00
xred :
- [ -1.2188E-02, -1.2188E-02, -1.2188E-02, C]
- [ 2.3219E-01, 2.3219E-01, 2.3219E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.54915654E-02, -1.54915654E-02, -1.54915654E-02, ]
- [ 1.54915654E-02, 1.54915654E-02, 1.54915654E-02, ]
force_length_stats: {min: 2.68321784E-02, max: 2.68321784E-02, mean: 2.68321784E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.31452117
2 1.11202 1.32347997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.246605722285469
Compensation charge over fine fft grid = 0.246605365061157
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48753 0.58786 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.58786 0.70579 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002 -0.00002
0.00000 0.00000 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002
0.00000 0.00000 -0.00002 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154
0.00001 0.00001 -0.08154 -0.00002 -0.00002 -0.07672 -0.00003 -0.00003
0.00001 0.00001 -0.00002 -0.08154 -0.00002 -0.00003 -0.07672 -0.00003
0.00001 0.00001 -0.00002 -0.00002 -0.08154 -0.00003 -0.00003 -0.07672
Atom # 2
0.48753 0.58786 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001
0.58786 0.70579 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001
-0.00000 -0.00000 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002 -0.00002
-0.00000 -0.00000 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002
-0.00000 -0.00000 -0.00002 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154
-0.00001 -0.00001 -0.08154 -0.00002 -0.00002 -0.07672 -0.00003 -0.00003
-0.00001 -0.00001 -0.00002 -0.08154 -0.00002 -0.00003 -0.07672 -0.00003
-0.00001 -0.00001 -0.00002 -0.00002 -0.08154 -0.00003 -0.00003 -0.07672
Total pseudopotential strength Dij (eV):
Atom # 1
13.26644 15.99644 0.00012 0.00012 0.00012 0.00019 0.00019 0.00019
15.99644 19.20561 0.00010 0.00010 0.00010 0.00018 0.00018 0.00018
0.00012 0.00010 -2.23202 -0.00054 -0.00054 -2.21894 -0.00065 -0.00065
0.00012 0.00010 -0.00054 -2.23202 -0.00054 -0.00065 -2.21894 -0.00065
0.00012 0.00010 -0.00054 -0.00054 -2.23202 -0.00065 -0.00065 -2.21894
0.00019 0.00018 -2.21894 -0.00065 -0.00065 -2.08759 -0.00077 -0.00077
0.00019 0.00018 -0.00065 -2.21894 -0.00065 -0.00077 -2.08759 -0.00077
0.00019 0.00018 -0.00065 -0.00065 -2.21894 -0.00077 -0.00077 -2.08759
Atom # 2
13.26644 15.99644 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019
15.99644 19.20561 -0.00010 -0.00010 -0.00010 -0.00018 -0.00018 -0.00018
-0.00012 -0.00010 -2.23202 -0.00054 -0.00054 -2.21894 -0.00065 -0.00065
-0.00012 -0.00010 -0.00054 -2.23202 -0.00054 -0.00065 -2.21894 -0.00065
-0.00012 -0.00010 -0.00054 -0.00054 -2.23202 -0.00065 -0.00065 -2.21894
-0.00019 -0.00018 -2.21894 -0.00065 -0.00065 -2.08759 -0.00077 -0.00077
-0.00019 -0.00018 -0.00065 -2.21894 -0.00065 -0.00077 -2.08759 -0.00077
-0.00019 -0.00018 -0.00065 -0.00065 -2.21894 -0.00077 -0.00077 -2.08759
Augmentation waves occupancies Rhoij:
Atom # 1
1.91133 -0.23241 -0.02577 -0.02577 -0.02577 0.01204 0.01204 0.01204
-0.23241 0.05900 0.00491 0.00491 0.00491 -0.00200 -0.00200 -0.00200
-0.02577 0.00491 2.08635 0.04644 0.04644 -0.50958 -0.02075 -0.02075
-0.02577 0.00491 0.04644 2.08635 0.04644 -0.02075 -0.50958 -0.02075
-0.02577 0.00491 0.04644 0.04644 2.08635 -0.02075 -0.02075 -0.50958
0.01204 -0.00200 -0.50958 -0.02075 -0.02075 0.17918 0.00649 0.00649
0.01204 -0.00200 -0.02075 -0.50958 -0.02075 0.00649 0.17918 0.00649
0.01204 -0.00200 -0.02075 -0.02075 -0.50958 0.00649 0.00649 0.17918
Atom # 2
1.91133 -0.23241 0.02577 0.02577 0.02577 -0.01204 -0.01204 -0.01204
-0.23241 0.05900 -0.00491 -0.00491 -0.00491 0.00200 0.00200 0.00200
0.02577 -0.00491 2.08635 0.04644 0.04644 -0.50958 -0.02075 -0.02075
0.02577 -0.00491 0.04644 2.08635 0.04644 -0.02075 -0.50958 -0.02075
0.02577 -0.00491 0.04644 0.04644 2.08635 -0.02075 -0.02075 -0.50958
-0.01204 0.00200 -0.50958 -0.02075 -0.02075 0.17918 0.00649 0.00649
-0.01204 0.00200 -0.02075 -0.50958 -0.02075 0.00649 0.17918 0.00649
-0.01204 0.00200 -0.02075 -0.02075 -0.50958 0.00649 0.00649 0.17918
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.22120207248570E-02 -8.22120207248570E-02 -8.22120207248570E-02
1.56624386673145E+00 1.56624386673145E+00 1.56624386673145E+00
Reduced coordinates (xred)
-1.21875043370115E-02 -1.21875043370115E-02 -1.21875043370115E-02
2.32187504337012E-01 2.32187504337011E-01 2.32187504337012E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54916E-02 1.54916E-02 (free atoms)
-1.54915654108217E-02 -1.54915654108217E-02 -1.54915654108217E-02
1.54915654108217E-02 1.54915654108217E-02 1.54915654108217E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.04499892791607E-01 1.04499892791607E-01 1.04499892791607E-01
-1.04499892791607E-01 -1.04499892791607E-01 -1.04499892791607E-01
Scale of Primitive Cell (acell) [bohr]
6.74559930002996E+00 6.74559930002996E+00 6.74559930002996E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.37279965001498E+00 3.37279965001498E+00
3.37279965001498E+00 0.00000000000000E+00 3.37279965001498E+00
3.37279965001498E+00 3.37279965001498E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.67364366005913E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.76985900821841E+00 4.76985900821841E+00 4.76985900821841E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.94255754039408E-04 -3.79133795891073E-05 -3.79133795891078E-05
-3.79133795891073E-05 2.94255754039408E-04 -3.79133795891103E-05
-3.79133795891078E-05 -3.79133795891103E-05 2.94255754039409E-04
Total energy (etotal) [Ha]= -1.15063859522141E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.31383E-02
Relative =-2.88415E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.507474517142 -1.151E+01 1.232E-08 4.302E-03 1.352E-02 1.967E-03
ETOT 2 -11.507471353039 3.164E-06 1.656E-13 4.554E-04 8.169E-05 1.885E-03
ETOT 3 -11.507471203134 1.499E-07 4.331E-10 6.616E-06 3.172E-05 1.853E-03
ETOT 4 -11.507471204569 -1.435E-09 9.131E-13 4.058E-08 9.286E-07 1.854E-03
ETOT 5 -11.507471204597 -2.828E-11 1.787E-15 1.229E-10 1.279E-07 1.854E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.15575255E-05 sigma(3 2)= -5.28676241E-06
sigma(2 2)= -6.15575255E-05 sigma(3 1)= -5.28676241E-06
sigma(3 3)= -6.15575255E-05 sigma(2 1)= -5.28676241E-06
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 1.279E-07 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3454324, 3.3454324, ]
- [ 3.3454324, 0.0000000, 3.3454324, ]
- [ 3.3454324, 3.3454324, 0.0000000, ]
lattice_lengths: [ 4.73116, 4.73116, 4.73116, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4883607E+01
convergence: {deltae: -2.828E-11, res2: 1.229E-10, residm: 1.787E-15, diffor: 1.279E-07, }
etotal : -1.15074712E+01
entropy : 0.00000000E+00
fermie : 3.56376552E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.15575255E-05, -5.28676241E-06, -5.28676241E-06, ]
- [ -5.28676241E-06, -6.15575255E-05, -5.28676241E-06, ]
- [ -5.28676241E-06, -5.28676241E-06, -6.15575255E-05, ]
pressure_GPa: 1.8111E+00
xred :
- [ -1.4659E-02, -1.4659E-02, -1.4659E-02, C]
- [ 2.3466E-01, 2.3466E-01, 2.3466E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.85404222E-03, -1.85404222E-03, -1.85404222E-03, ]
- [ 1.85404222E-03, 1.85404222E-03, 1.85404222E-03, ]
force_length_stats: {min: 3.21129532E-03, max: 3.21129532E-03, mean: 3.21129532E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.32647965
2 1.11202 1.32507530
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.251122755283864
Compensation charge over fine fft grid = 0.251126768305931
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48684 0.58695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58695 0.70461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052
0.00000 0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549
Atom # 2
0.48684 0.58695 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58695 0.70461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052
-0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549
Total pseudopotential strength Dij (eV):
Atom # 1
13.24764 15.97179 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
15.97179 19.17345 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002
0.00002 0.00001 -2.20859 -0.00006 -0.00006 -2.19093 -0.00008 -0.00008
0.00002 0.00001 -0.00006 -2.20859 -0.00006 -0.00008 -2.19093 -0.00008
0.00002 0.00001 -0.00006 -0.00006 -2.20859 -0.00008 -0.00008 -2.19093
0.00002 0.00002 -2.19093 -0.00008 -0.00008 -2.05414 -0.00009 -0.00009
0.00002 0.00002 -0.00008 -2.19093 -0.00008 -0.00009 -2.05414 -0.00009
0.00002 0.00002 -0.00008 -0.00008 -2.19093 -0.00009 -0.00009 -2.05414
Atom # 2
13.24764 15.97179 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002
15.97179 19.17345 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002
-0.00002 -0.00001 -2.20859 -0.00006 -0.00006 -2.19093 -0.00008 -0.00008
-0.00002 -0.00001 -0.00006 -2.20859 -0.00006 -0.00008 -2.19093 -0.00008
-0.00002 -0.00001 -0.00006 -0.00006 -2.20859 -0.00008 -0.00008 -2.19093
-0.00002 -0.00002 -2.19093 -0.00008 -0.00008 -2.05414 -0.00009 -0.00009
-0.00002 -0.00002 -0.00008 -2.19093 -0.00008 -0.00009 -2.05414 -0.00009
-0.00002 -0.00002 -0.00008 -0.00008 -2.19093 -0.00009 -0.00009 -2.05414
Augmentation waves occupancies Rhoij:
Atom # 1
1.95259 -0.25153 -0.00297 -0.00297 -0.00297 0.00138 0.00138 0.00138
-0.25153 0.06305 0.00054 0.00054 0.00054 -0.00023 -0.00023 -0.00023
-0.00297 0.00054 2.15029 0.00570 0.00570 -0.53826 -0.00255 -0.00255
-0.00297 0.00054 0.00570 2.15029 0.00570 -0.00255 -0.53826 -0.00255
-0.00297 0.00054 0.00570 0.00570 2.15029 -0.00255 -0.00255 -0.53826
0.00138 -0.00023 -0.53826 -0.00255 -0.00255 0.19124 0.00080 0.00080
0.00138 -0.00023 -0.00255 -0.53826 -0.00255 0.00080 0.19124 0.00080
0.00138 -0.00023 -0.00255 -0.00255 -0.53826 0.00080 0.00080 0.19124
Atom # 2
1.95259 -0.25153 0.00297 0.00297 0.00297 -0.00138 -0.00138 -0.00138
-0.25153 0.06305 -0.00054 -0.00054 -0.00054 0.00023 0.00023 0.00023
0.00297 -0.00054 2.15029 0.00570 0.00570 -0.53826 -0.00255 -0.00255
0.00297 -0.00054 0.00570 2.15029 0.00570 -0.00255 -0.53826 -0.00255
0.00297 -0.00054 0.00570 0.00570 2.15029 -0.00255 -0.00255 -0.53826
-0.00138 0.00023 -0.53826 -0.00255 -0.00255 0.19124 0.00080 0.00080
-0.00138 0.00023 -0.00255 -0.53826 -0.00255 0.00080 0.19124 0.00080
-0.00138 0.00023 -0.00255 -0.00255 -0.53826 0.00080 0.00080 0.19124
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.80815607634648E-02 -9.80815607634648E-02 -9.80815607634648E-02
1.57007179992761E+00 1.57007179992761E+00 1.57007179992761E+00
Reduced coordinates (xred)
-1.46590261224932E-02 -1.46590261224932E-02 -1.46590261224932E-02
2.34659026122493E-01 2.34659026122493E-01 2.34659026122493E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85404E-03 1.85404E-03 (free atoms)
-1.85404221574645E-03 -1.85404221574645E-03 -1.85404221574645E-03
1.85404221574645E-03 1.85404221574645E-03 1.85404221574645E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.24051456571684E-02 1.24051456571683E-02 1.24051456571684E-02
-1.24051456571684E-02 -1.24051456571683E-02 -1.24051456571684E-02
Scale of Primitive Cell (acell) [bohr]
6.69086472347339E+00 6.69086472347339E+00 6.69086472347339E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.34543236173670E+00 3.34543236173670E+00
3.34543236173670E+00 0.00000000000000E+00 3.34543236173670E+00
3.34543236173670E+00 3.34543236173670E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.48836072396662E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.73115581796989E+00 4.73115581796989E+00 4.73115581796989E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-6.15575254902211E-05 -5.28676241170186E-06 -5.28676241170289E-06
-5.28676241170186E-06 -6.15575254902211E-05 -5.28676241170282E-06
-5.28676241170289E-06 -5.28676241170282E-06 -6.15575254902176E-05
Total energy (etotal) [Ha]= -1.15074712045969E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.08525E-03
Relative =-9.43130E-05
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 6.1558E-03 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.275E-17; max= 17.872E-16
reduced coordinates (array xred) for 2 atoms
-0.014659026122 -0.014659026122 -0.014659026122
0.234659026122 0.234659026122 0.234659026122
rms dE/dt= 1.2405E-02; max dE/dt= 1.2405E-02; dE/dt below (all hartree)
1 0.012405145657 0.012405145657 0.012405145657
2 -0.012405145657 -0.012405145657 -0.012405145657
cartesian coordinates (angstrom) at end:
1 -0.05190252653896 -0.05190252653896 -0.05190252653896
2 0.83084621237157 0.83084621237157 0.83084621237157
cartesian forces (hartree/bohr) at end:
1 -0.00185404221575 -0.00185404221575 -0.00185404221575
2 0.00185404221575 0.00185404221575 0.00185404221575
frms,max,avg= 1.8540422E-03 1.8540422E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09533867597917 -0.09533867597917 -0.09533867597917
2 0.09533867597917 0.09533867597917 0.09533867597917
frms,max,avg= 9.5338676E-02 9.5338676E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.690864723473 6.690864723473 6.690864723473 bohr
= 3.540653117421 3.540653117421 3.540653117421 angstroms
prteigrs : about to open file t22_MPI4o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.35638 Average Vxc (hartree)= -0.50280
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15136 0.01937 0.16889 0.23623 0.64335 0.84348 0.89778 0.92048
1.16795 1.29400 1.43959 1.56234
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 9.69750 Average Vxc (eV)= -13.68198
Eigenvalues ( eV ) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.11875 0.52697 4.59583 6.42825 17.50648 22.95218 24.42977 25.04748
31.78153 35.21153 39.17329 42.51342
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.99828218105032E+00
hartree : 9.53482026503314E-01
xc : -3.83718617994910E+00
Ewald energy : -1.28815308182782E+01
psp_core : 6.29275625305828E-01
local_psp : -5.15446215571623E+00
spherical_terms : 1.78466858033657E+00
total_energy : -1.15074707407475E+01
total_energy_eV : -3.13134203584200E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.95786059421259E-01
Ewald energy : -1.28815308182782E+01
psp_core : 6.29275625305828E-01
xc_dc : -7.79726979936424E-02
spherical_terms : 1.26970626947937E-01
total_energy_dc : -1.15074712045969E+01
total_energy_dc_eV : -3.13134216206182E+02
...
rms coord change= 1.4659E-02 atom, delta coord (reduced):
1 -0.014659026122 -0.014659026122 -0.014659026122
2 0.014659026122 0.014659026122 0.014659026122
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.15575255E-05 sigma(3 2)= -5.28676241E-06
sigma(2 2)= -6.15575255E-05 sigma(3 1)= -5.28676241E-06
sigma(3 3)= -6.15575255E-05 sigma(2 1)= -5.28676241E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.8111E+00 GPa]
- sigma(1 1)= -1.81108462E+00 sigma(3 2)= -1.55541894E-01
- sigma(2 2)= -1.81108462E+00 sigma(3 1)= -1.55541894E-01
- sigma(3 3)= -1.81108462E+00 sigma(2 1)= -1.55541894E-01
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 5, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 19.360 => boxcut(ratio)= 1.84165
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 87.938 87.929
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 8, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.494489455685 -1.149E+01 5.377E-06 1.636E+01 7.886E-02 7.886E-02
ETOT 2 -11.474850078387 1.964E-02 9.054E-11 1.229E+00 5.335E-03 8.419E-02
ETOT 3 -11.473256783697 1.593E-03 3.185E-07 1.357E-02 1.277E-03 8.547E-02
ETOT 4 -11.473247643349 9.140E-06 2.626E-10 1.368E-04 1.613E-04 8.531E-02
ETOT 5 -11.473247654187 -1.084E-08 3.166E-11 3.003E-06 5.522E-06 8.531E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.21143190E-03 sigma(3 2)= -1.48716897E-04
sigma(2 2)= 1.21143190E-03 sigma(3 1)= -1.48716897E-04
sigma(3 3)= 1.21143190E-03 sigma(2 1)= -1.48716897E-04
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 5.522E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 8, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.084E-08, res2: 3.003E-06, residm: 3.166E-11, diffor: 5.522E-06, }
etotal : -1.14732477E+01
entropy : 0.00000000E+00
fermie : 4.31713428E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.21143190E-03, -1.48716897E-04, -1.48716897E-04, ]
- [ -1.48716897E-04, 1.21143190E-03, -1.48716897E-04, ]
- [ -1.48716897E-04, -1.48716897E-04, 1.21143190E-03, ]
pressure_GPa: -3.5642E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.53125304E-02, -8.53125304E-02, -8.53125304E-02, ]
- [ 8.53125304E-02, 8.53125304E-02, 8.53125304E-02, ]
force_length_stats: {min: 1.47765637E-01, max: 1.47765637E-01, mean: 1.47765637E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26265180
2 1.11202 1.27192825
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.229333161255364
Compensation charge over fine fft grid = 0.229284839445432
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49085 0.59219 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.59219 0.71142 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004
0.00002 0.00002 -0.08601 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
0.00002 0.00002 -0.00011 -0.08601 -0.00011 -0.00013 -0.08630 -0.00013
0.00002 0.00002 -0.00011 -0.00011 -0.08601 -0.00013 -0.00013 -0.08630
0.00004 0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
0.00004 0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
0.00004 0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Atom # 2
0.49085 0.59219 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
0.59219 0.71142 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004
-0.00002 -0.00002 -0.08601 -0.00011 -0.00011 -0.08630 -0.00013 -0.00013
-0.00002 -0.00002 -0.00011 -0.08601 -0.00011 -0.00013 -0.08630 -0.00013
-0.00002 -0.00002 -0.00011 -0.00011 -0.08601 -0.00013 -0.00013 -0.08630
-0.00004 -0.00004 -0.08630 -0.00013 -0.00013 -0.08240 -0.00015 -0.00015
-0.00004 -0.00004 -0.00013 -0.08630 -0.00013 -0.00015 -0.08240 -0.00015
-0.00004 -0.00004 -0.00013 -0.00013 -0.08630 -0.00015 -0.00015 -0.08240
Total pseudopotential strength Dij (eV):
Atom # 1
13.35667 16.11421 0.00065 0.00065 0.00065 0.00108 0.00108 0.00108
16.11421 19.35863 0.00050 0.00050 0.00050 0.00098 0.00098 0.00098
0.00065 0.00050 -2.34032 -0.00287 -0.00287 -2.34843 -0.00343 -0.00343
0.00065 0.00050 -0.00287 -2.34032 -0.00287 -0.00343 -2.34843 -0.00343
0.00065 0.00050 -0.00287 -0.00287 -2.34032 -0.00343 -0.00343 -2.34843
0.00108 0.00098 -2.34843 -0.00343 -0.00343 -2.24215 -0.00410 -0.00410
0.00108 0.00098 -0.00343 -2.34843 -0.00343 -0.00410 -2.24215 -0.00410
0.00108 0.00098 -0.00343 -0.00343 -2.34843 -0.00410 -0.00410 -2.24215
Atom # 2
13.35667 16.11421 -0.00065 -0.00065 -0.00065 -0.00108 -0.00108 -0.00108
16.11421 19.35863 -0.00050 -0.00050 -0.00050 -0.00098 -0.00098 -0.00098
-0.00065 -0.00050 -2.34032 -0.00287 -0.00287 -2.34843 -0.00343 -0.00343
-0.00065 -0.00050 -0.00287 -2.34032 -0.00287 -0.00343 -2.34843 -0.00343
-0.00065 -0.00050 -0.00287 -0.00287 -2.34032 -0.00343 -0.00343 -2.34843
-0.00108 -0.00098 -2.34843 -0.00343 -0.00343 -2.24215 -0.00410 -0.00410
-0.00108 -0.00098 -0.00343 -2.34843 -0.00343 -0.00410 -2.24215 -0.00410
-0.00108 -0.00098 -0.00343 -0.00343 -2.34843 -0.00410 -0.00410 -2.24215
Augmentation waves occupancies Rhoij:
Atom # 1
1.76811 -0.16100 -0.17188 -0.17188 -0.17188 0.08327 0.08327 0.08327
-0.16100 0.04768 0.03628 0.03628 0.03628 -0.01326 -0.01326 -0.01326
-0.17188 0.03628 1.84558 0.23786 0.23786 -0.40604 -0.10522 -0.10522
-0.17188 0.03628 0.23786 1.84558 0.23786 -0.10522 -0.40604 -0.10522
-0.17188 0.03628 0.23786 0.23786 1.84558 -0.10522 -0.10522 -0.40604
0.08327 -0.01326 -0.40604 -0.10522 -0.10522 0.14410 0.03293 0.03293
0.08327 -0.01326 -0.10522 -0.40604 -0.10522 0.03293 0.14410 0.03293
0.08327 -0.01326 -0.10522 -0.10522 -0.40604 0.03293 0.03293 0.14410
Atom # 2
1.76811 -0.16100 0.17188 0.17188 0.17188 -0.08327 -0.08327 -0.08327
-0.16100 0.04768 -0.03628 -0.03628 -0.03628 0.01326 0.01326 0.01326
0.17188 -0.03628 1.84558 0.23786 0.23786 -0.40604 -0.10522 -0.10522
0.17188 -0.03628 0.23786 1.84558 0.23786 -0.10522 -0.40604 -0.10522
0.17188 -0.03628 0.23786 0.23786 1.84558 -0.10522 -0.10522 -0.40604
-0.08327 0.01326 -0.40604 -0.10522 -0.10522 0.14410 0.03293 0.03293
-0.08327 0.01326 -0.10522 -0.40604 -0.10522 0.03293 0.14410 0.03293
-0.08327 0.01326 -0.10522 -0.10522 -0.40604 0.03293 0.03293 0.14410
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.53125E-02 8.53125E-02 (free atoms)
-8.53125303590806E-02 -8.53125303590806E-02 -8.53125303590806E-02
8.53125303590806E-02 8.53125303590806E-02 8.53125303590806E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.97187712513564E-01 5.97187712513564E-01 5.97187712513565E-01
-5.97187712513564E-01 -5.97187712513564E-01 -5.97187712513565E-01
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 0.00000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 8.57500000000000E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.94974746830583E+00 4.94974746830583E+00 4.94974746830583E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.21143190461923E-03 -1.48716897085604E-04 -1.48716897085606E-04
-1.48716897085604E-04 1.21143190461923E-03 -1.48716897085605E-04
-1.48716897085606E-04 -1.48716897085605E-04 1.21143190461923E-03
Total energy (etotal) [Ha]= -1.14732476541872E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 8, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.508878931078 -1.151E+01 3.878E-09 2.243E+00 6.612E-02 1.919E-02
ETOT 2 -11.506548464970 2.330E-03 2.581E-11 1.792E-01 2.710E-03 1.648E-02
ETOT 3 -11.506385694629 1.628E-04 3.328E-08 2.504E-03 9.839E-04 1.550E-02
ETOT 4 -11.506385943512 -2.489E-07 4.107E-10 1.413E-05 1.135E-05 1.549E-02
ETOT 5 -11.506385952214 -8.702E-09 2.645E-13 4.862E-08 3.975E-06 1.549E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.94255754E-04 sigma(3 2)= -3.79133796E-05
sigma(2 2)= 2.94255754E-04 sigma(3 1)= -3.79133796E-05
sigma(3 3)= 2.94255754E-04 sigma(2 1)= -3.79133796E-05
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 3.975E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 8, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3727997, 3.3727997, ]
- [ 3.3727997, 0.0000000, 3.3727997, ]
- [ 3.3727997, 3.3727997, 0.0000000, ]
lattice_lengths: [ 4.76986, 4.76986, 4.76986, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6736437E+01
convergence: {deltae: -8.702E-09, res2: 4.862E-08, residm: 2.645E-13, diffor: 3.975E-06, }
etotal : -1.15063860E+01
entropy : 0.00000000E+00
fermie : 6.09433927E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.94255754E-04, -3.79133796E-05, -3.79133796E-05, ]
- [ -3.79133796E-05, 2.94255754E-04, -3.79133796E-05, ]
- [ -3.79133796E-05, -3.79133796E-05, 2.94255754E-04, ]
pressure_GPa: -8.6573E+00
xred :
- [ -1.2188E-02, -1.2188E-02, -1.2188E-02, C]
- [ 2.3219E-01, 2.3219E-01, 2.3219E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.54915654E-02, -1.54915654E-02, -1.54915654E-02, ]
- [ 1.54915654E-02, 1.54915654E-02, 1.54915654E-02, ]
force_length_stats: {min: 2.68321784E-02, max: 2.68321784E-02, mean: 2.68321784E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.31452117
2 1.11202 1.32347997
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.246605722285469
Compensation charge over fine fft grid = 0.246605365061157
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48753 0.58786 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.58786 0.70579 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002 -0.00002
0.00000 0.00000 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002
0.00000 0.00000 -0.00002 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154
0.00001 0.00001 -0.08154 -0.00002 -0.00002 -0.07672 -0.00003 -0.00003
0.00001 0.00001 -0.00002 -0.08154 -0.00002 -0.00003 -0.07672 -0.00003
0.00001 0.00001 -0.00002 -0.00002 -0.08154 -0.00003 -0.00003 -0.07672
Atom # 2
0.48753 0.58786 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001
0.58786 0.70579 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001
-0.00000 -0.00000 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002 -0.00002
-0.00000 -0.00000 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154 -0.00002
-0.00000 -0.00000 -0.00002 -0.00002 -0.08203 -0.00002 -0.00002 -0.08154
-0.00001 -0.00001 -0.08154 -0.00002 -0.00002 -0.07672 -0.00003 -0.00003
-0.00001 -0.00001 -0.00002 -0.08154 -0.00002 -0.00003 -0.07672 -0.00003
-0.00001 -0.00001 -0.00002 -0.00002 -0.08154 -0.00003 -0.00003 -0.07672
Total pseudopotential strength Dij (eV):
Atom # 1
13.26644 15.99644 0.00012 0.00012 0.00012 0.00019 0.00019 0.00019
15.99644 19.20561 0.00010 0.00010 0.00010 0.00018 0.00018 0.00018
0.00012 0.00010 -2.23202 -0.00054 -0.00054 -2.21894 -0.00065 -0.00065
0.00012 0.00010 -0.00054 -2.23202 -0.00054 -0.00065 -2.21894 -0.00065
0.00012 0.00010 -0.00054 -0.00054 -2.23202 -0.00065 -0.00065 -2.21894
0.00019 0.00018 -2.21894 -0.00065 -0.00065 -2.08759 -0.00077 -0.00077
0.00019 0.00018 -0.00065 -2.21894 -0.00065 -0.00077 -2.08759 -0.00077
0.00019 0.00018 -0.00065 -0.00065 -2.21894 -0.00077 -0.00077 -2.08759
Atom # 2
13.26644 15.99644 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019
15.99644 19.20561 -0.00010 -0.00010 -0.00010 -0.00018 -0.00018 -0.00018
-0.00012 -0.00010 -2.23202 -0.00054 -0.00054 -2.21894 -0.00065 -0.00065
-0.00012 -0.00010 -0.00054 -2.23202 -0.00054 -0.00065 -2.21894 -0.00065
-0.00012 -0.00010 -0.00054 -0.00054 -2.23202 -0.00065 -0.00065 -2.21894
-0.00019 -0.00018 -2.21894 -0.00065 -0.00065 -2.08759 -0.00077 -0.00077
-0.00019 -0.00018 -0.00065 -2.21894 -0.00065 -0.00077 -2.08759 -0.00077
-0.00019 -0.00018 -0.00065 -0.00065 -2.21894 -0.00077 -0.00077 -2.08759
Augmentation waves occupancies Rhoij:
Atom # 1
1.91133 -0.23241 -0.02577 -0.02577 -0.02577 0.01204 0.01204 0.01204
-0.23241 0.05900 0.00491 0.00491 0.00491 -0.00200 -0.00200 -0.00200
-0.02577 0.00491 2.08635 0.04644 0.04644 -0.50958 -0.02075 -0.02075
-0.02577 0.00491 0.04644 2.08635 0.04644 -0.02075 -0.50958 -0.02075
-0.02577 0.00491 0.04644 0.04644 2.08635 -0.02075 -0.02075 -0.50958
0.01204 -0.00200 -0.50958 -0.02075 -0.02075 0.17918 0.00649 0.00649
0.01204 -0.00200 -0.02075 -0.50958 -0.02075 0.00649 0.17918 0.00649
0.01204 -0.00200 -0.02075 -0.02075 -0.50958 0.00649 0.00649 0.17918
Atom # 2
1.91133 -0.23241 0.02577 0.02577 0.02577 -0.01204 -0.01204 -0.01204
-0.23241 0.05900 -0.00491 -0.00491 -0.00491 0.00200 0.00200 0.00200
0.02577 -0.00491 2.08635 0.04644 0.04644 -0.50958 -0.02075 -0.02075
0.02577 -0.00491 0.04644 2.08635 0.04644 -0.02075 -0.50958 -0.02075
0.02577 -0.00491 0.04644 0.04644 2.08635 -0.02075 -0.02075 -0.50958
-0.01204 0.00200 -0.50958 -0.02075 -0.02075 0.17918 0.00649 0.00649
-0.01204 0.00200 -0.02075 -0.50958 -0.02075 0.00649 0.17918 0.00649
-0.01204 0.00200 -0.02075 -0.02075 -0.50958 0.00649 0.00649 0.17918
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.22120207248570E-02 -8.22120207248570E-02 -8.22120207248570E-02
1.56624386673145E+00 1.56624386673145E+00 1.56624386673145E+00
Reduced coordinates (xred)
-1.21875043370115E-02 -1.21875043370115E-02 -1.21875043370115E-02
2.32187504337012E-01 2.32187504337011E-01 2.32187504337012E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54916E-02 1.54916E-02 (free atoms)
-1.54915654108217E-02 -1.54915654108217E-02 -1.54915654108217E-02
1.54915654108217E-02 1.54915654108217E-02 1.54915654108217E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.04499892791607E-01 1.04499892791607E-01 1.04499892791607E-01
-1.04499892791607E-01 -1.04499892791607E-01 -1.04499892791607E-01
Scale of Primitive Cell (acell) [bohr]
6.74559930002996E+00 6.74559930002996E+00 6.74559930002996E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.37279965001498E+00 3.37279965001498E+00
3.37279965001498E+00 0.00000000000000E+00 3.37279965001498E+00
3.37279965001498E+00 3.37279965001498E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.67364366005913E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.76985900821841E+00 4.76985900821841E+00 4.76985900821841E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.94255754039408E-04 -3.79133795891073E-05 -3.79133795891078E-05
-3.79133795891073E-05 2.94255754039408E-04 -3.79133795891103E-05
-3.79133795891078E-05 -3.79133795891103E-05 2.94255754039409E-04
Total energy (etotal) [Ha]= -1.15063859522141E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.31383E-02
Relative =-2.88415E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 8, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.507474517142 -1.151E+01 1.232E-08 4.302E-03 1.352E-02 1.967E-03
ETOT 2 -11.507471353039 3.164E-06 1.656E-13 4.554E-04 8.169E-05 1.885E-03
ETOT 3 -11.507471203134 1.499E-07 4.331E-10 6.616E-06 3.172E-05 1.853E-03
ETOT 4 -11.507471204569 -1.435E-09 9.131E-13 4.058E-08 9.286E-07 1.854E-03
ETOT 5 -11.507471204597 -2.828E-11 1.787E-15 1.229E-10 1.279E-07 1.854E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.15575255E-05 sigma(3 2)= -5.28676241E-06
sigma(2 2)= -6.15575255E-05 sigma(3 1)= -5.28676241E-06
sigma(3 3)= -6.15575255E-05 sigma(2 1)= -5.28676241E-06
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum force difference= 1.279E-07 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 8, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3454324, 3.3454324, ]
- [ 3.3454324, 0.0000000, 3.3454324, ]
- [ 3.3454324, 3.3454324, 0.0000000, ]
lattice_lengths: [ 4.73116, 4.73116, 4.73116, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4883607E+01
convergence: {deltae: -2.828E-11, res2: 1.229E-10, residm: 1.787E-15, diffor: 1.279E-07, }
etotal : -1.15074712E+01
entropy : 0.00000000E+00
fermie : 6.24602219E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.15575255E-05, -5.28676241E-06, -5.28676241E-06, ]
- [ -5.28676241E-06, -6.15575255E-05, -5.28676241E-06, ]
- [ -5.28676241E-06, -5.28676241E-06, -6.15575255E-05, ]
pressure_GPa: 1.8111E+00
xred :
- [ -1.4659E-02, -1.4659E-02, -1.4659E-02, C]
- [ 2.3466E-01, 2.3466E-01, 2.3466E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.85404222E-03, -1.85404222E-03, -1.85404222E-03, ]
- [ 1.85404222E-03, 1.85404222E-03, 1.85404222E-03, ]
force_length_stats: {min: 3.21129532E-03, max: 3.21129532E-03, mean: 3.21129532E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.32647965
2 1.11202 1.32507530
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.251122755283864
Compensation charge over fine fft grid = 0.251126768305931
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48684 0.58695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58695 0.70461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052
0.00000 0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549
Atom # 2
0.48684 0.58695 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58695 0.70461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.08116 -0.00000 -0.00000 -0.08052
-0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549 -0.00000
-0.00000 -0.00000 -0.00000 -0.00000 -0.08052 -0.00000 -0.00000 -0.07549
Total pseudopotential strength Dij (eV):
Atom # 1
13.24764 15.97179 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002
15.97179 19.17345 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002
0.00002 0.00001 -2.20859 -0.00006 -0.00006 -2.19093 -0.00008 -0.00008
0.00002 0.00001 -0.00006 -2.20859 -0.00006 -0.00008 -2.19093 -0.00008
0.00002 0.00001 -0.00006 -0.00006 -2.20859 -0.00008 -0.00008 -2.19093
0.00002 0.00002 -2.19093 -0.00008 -0.00008 -2.05414 -0.00009 -0.00009
0.00002 0.00002 -0.00008 -2.19093 -0.00008 -0.00009 -2.05414 -0.00009
0.00002 0.00002 -0.00008 -0.00008 -2.19093 -0.00009 -0.00009 -2.05414
Atom # 2
13.24764 15.97179 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002
15.97179 19.17345 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002
-0.00002 -0.00001 -2.20859 -0.00006 -0.00006 -2.19093 -0.00008 -0.00008
-0.00002 -0.00001 -0.00006 -2.20859 -0.00006 -0.00008 -2.19093 -0.00008
-0.00002 -0.00001 -0.00006 -0.00006 -2.20859 -0.00008 -0.00008 -2.19093
-0.00002 -0.00002 -2.19093 -0.00008 -0.00008 -2.05414 -0.00009 -0.00009
-0.00002 -0.00002 -0.00008 -2.19093 -0.00008 -0.00009 -2.05414 -0.00009
-0.00002 -0.00002 -0.00008 -0.00008 -2.19093 -0.00009 -0.00009 -2.05414
Augmentation waves occupancies Rhoij:
Atom # 1
1.95259 -0.25153 -0.00297 -0.00297 -0.00297 0.00138 0.00138 0.00138
-0.25153 0.06305 0.00054 0.00054 0.00054 -0.00023 -0.00023 -0.00023
-0.00297 0.00054 2.15029 0.00570 0.00570 -0.53826 -0.00255 -0.00255
-0.00297 0.00054 0.00570 2.15029 0.00570 -0.00255 -0.53826 -0.00255
-0.00297 0.00054 0.00570 0.00570 2.15029 -0.00255 -0.00255 -0.53826
0.00138 -0.00023 -0.53826 -0.00255 -0.00255 0.19124 0.00080 0.00080
0.00138 -0.00023 -0.00255 -0.53826 -0.00255 0.00080 0.19124 0.00080
0.00138 -0.00023 -0.00255 -0.00255 -0.53826 0.00080 0.00080 0.19124
Atom # 2
1.95259 -0.25153 0.00297 0.00297 0.00297 -0.00138 -0.00138 -0.00138
-0.25153 0.06305 -0.00054 -0.00054 -0.00054 0.00023 0.00023 0.00023
0.00297 -0.00054 2.15029 0.00570 0.00570 -0.53826 -0.00255 -0.00255
0.00297 -0.00054 0.00570 2.15029 0.00570 -0.00255 -0.53826 -0.00255
0.00297 -0.00054 0.00570 0.00570 2.15029 -0.00255 -0.00255 -0.53826
-0.00138 0.00023 -0.53826 -0.00255 -0.00255 0.19124 0.00080 0.00080
-0.00138 0.00023 -0.00255 -0.53826 -0.00255 0.00080 0.19124 0.00080
-0.00138 0.00023 -0.00255 -0.00255 -0.53826 0.00080 0.00080 0.19124
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.80815607634648E-02 -9.80815607634648E-02 -9.80815607634648E-02
1.57007179992761E+00 1.57007179992761E+00 1.57007179992761E+00
Reduced coordinates (xred)
-1.46590261224932E-02 -1.46590261224932E-02 -1.46590261224932E-02
2.34659026122493E-01 2.34659026122493E-01 2.34659026122493E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85404E-03 1.85404E-03 (free atoms)
-1.85404221574645E-03 -1.85404221574645E-03 -1.85404221574645E-03
1.85404221574645E-03 1.85404221574645E-03 1.85404221574645E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.24051456571684E-02 1.24051456571683E-02 1.24051456571684E-02
-1.24051456571684E-02 -1.24051456571683E-02 -1.24051456571684E-02
Scale of Primitive Cell (acell) [bohr]
6.69086472347339E+00 6.69086472347339E+00 6.69086472347339E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.34543236173670E+00 3.34543236173670E+00
3.34543236173670E+00 0.00000000000000E+00 3.34543236173670E+00
3.34543236173670E+00 3.34543236173670E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.48836072396662E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.73115581796989E+00 4.73115581796989E+00 4.73115581796989E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-6.15575254902211E-05 -5.28676241170186E-06 -5.28676241170289E-06
-5.28676241170186E-06 -6.15575254902211E-05 -5.28676241170282E-06
-5.28676241170289E-06 -5.28676241170282E-06 -6.15575254902176E-05
Total energy (etotal) [Ha]= -1.15074712045969E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.08525E-03
Relative =-9.43130E-05
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 6.1558E-03 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.275E-17; max= 17.872E-16
reduced coordinates (array xred) for 2 atoms
-0.014659026122 -0.014659026122 -0.014659026122
0.234659026122 0.234659026122 0.234659026122
rms dE/dt= 1.2405E-02; max dE/dt= 1.2405E-02; dE/dt below (all hartree)
1 0.012405145657 0.012405145657 0.012405145657
2 -0.012405145657 -0.012405145657 -0.012405145657
cartesian coordinates (angstrom) at end:
1 -0.05190252653896 -0.05190252653896 -0.05190252653896
2 0.83084621237157 0.83084621237157 0.83084621237157
cartesian forces (hartree/bohr) at end:
1 -0.00185404221575 -0.00185404221575 -0.00185404221575
2 0.00185404221575 0.00185404221575 0.00185404221575
frms,max,avg= 1.8540422E-03 1.8540422E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.09533867597917 -0.09533867597917 -0.09533867597917
2 0.09533867597917 0.09533867597917 0.09533867597917
frms,max,avg= 9.5338676E-02 9.5338676E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.690864723473 6.690864723473 6.690864723473 bohr
= 3.540653117421 3.540653117421 3.540653117421 angstroms
prteigrs : about to open file t22_MPI4o_DS8_EIG
Fermi (or HOMO) energy (hartree) = 0.62460 Average Vxc (hartree)= -0.50280
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15136 0.01937 0.16889 0.23623 0.64335 0.84348 0.89778 0.92048
1.16795 1.29400 1.43959 1.56234
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 16.99629 Average Vxc (eV)= -13.68198
Eigenvalues ( eV ) for nkpt= 5 k points:
kpt# 1, nband= 12, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.11875 0.52697 4.59583 6.42825 17.50648 22.95218 24.42977 25.04748
31.78153 35.21153 39.17329 42.51342
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 8, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.99828218105032E+00
hartree : 9.53482026503314E-01
xc : -3.83718617994910E+00
Ewald energy : -1.28815308182782E+01
psp_core : 6.29275625305828E-01
local_psp : -5.15446215571623E+00
spherical_terms : 1.78466858033657E+00
internal : -1.15074707407475E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15074707407475E+01
total_energy_eV : -3.13134203584200E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.95786059421259E-01
Ewald energy : -1.28815308182782E+01
psp_core : 6.29275625305828E-01
xc_dc : -7.79726979936424E-02
spherical_terms : 1.26970626947937E-01
internal : -1.15074712045969E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15074712045969E+01
total_energy_dc_eV : -3.13134216206182E+02
...
rms coord change= 1.4659E-02 atom, delta coord (reduced):
1 -0.014659026122 -0.014659026122 -0.014659026122
2 0.014659026122 0.014659026122 0.014659026122
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.15575255E-05 sigma(3 2)= -5.28676241E-06
sigma(2 2)= -6.15575255E-05 sigma(3 1)= -5.28676241E-06
sigma(3 3)= -6.15575255E-05 sigma(2 1)= -5.28676241E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.8111E+00 GPa]
- sigma(1 1)= -1.81108462E+00 sigma(3 2)= -1.55541894E-01
- sigma(2 2)= -1.81108462E+00 sigma(3 1)= -1.55541894E-01
- sigma(3 3)= -1.81108462E+00 sigma(2 1)= -1.55541894E-01
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 64, }
cutoff_energies: {ecut: 16.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 16.000 => boxcut(ratio)= 2.02582
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 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/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-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 64.000 64.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -10.528884660120 -1.053E+01 7.746E-06 9.502E+01
ETOT 2 -10.429302253437 9.958E-02 6.591E-08 9.384E+00
ETOT 3 -10.417980425762 1.132E-02 5.172E-09 1.479E-01
ETOT 4 -10.417942351464 3.807E-05 5.559E-10 2.182E-03
ETOT 5 -10.417943506031 -1.155E-06 2.819E-11 2.221E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.18104940E-03 sigma(3 2)= -1.74503349E-03
sigma(2 2)= -8.18104940E-03 sigma(3 1)= -1.74503349E-03
sigma(3 3)= -8.18104940E-03 sigma(2 1)= -1.74503349E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.155E-06 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.155E-06, res2: 2.221E-05, residm: 2.819E-11, diffor: null, }
etotal : -1.04179435E+01
entropy : 0.00000000E+00
fermie : 4.73486932E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.18104940E-03, -1.74503349E-03, -1.74503349E-03, ]
- [ -1.74503349E-03, -8.18104940E-03, -1.74503349E-03, ]
- [ -1.74503349E-03, -1.74503349E-03, -8.18104940E-03, ]
pressure_GPa: 2.4069E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35490170E-01, -2.35490170E-01, -2.35490170E-01, ]
- [ 2.35490170E-01, 2.35490170E-01, 2.35490170E-01, ]
force_length_stats: {min: 4.07880939E-01, max: 4.07880939E-01, mean: 4.07880939E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.11202 0.715314 0.715314 1.430627 0.000000
2 1.11202 0.720648 0.720648 1.441297 0.000000
---------------------------------------------------------------------
Sum: 1.435962 1.435962 2.871924 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475576961450679
Compensation charge over fine fft grid = 0.475541280906238
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07760 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07760 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07760
0.00007 0.00006 -0.07760 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07760 -0.00012 -0.00014 -0.07200 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07760 -0.00014 -0.00014 -0.07200
Atom # 1 - Spin component 2
0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07760 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07760 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07760
0.00007 0.00006 -0.07760 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07760 -0.00012 -0.00014 -0.07200 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07760 -0.00014 -0.00014 -0.07200
Atom # 2 - Spin component 1
0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07760 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07760 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07760
-0.00007 -0.00006 -0.07760 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07760 -0.00012 -0.00014 -0.07200 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07760 -0.00014 -0.00014 -0.07200
Atom # 2 - Spin component 2
0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07760 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07760 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07760
-0.00007 -0.00006 -0.07760 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07760 -0.00012 -0.00014 -0.07200 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07760 -0.00014 -0.00014 -0.07200
Total pseudopotential strength Dij (eV):
Atom # 1 - Spin component 1
13.18451 15.88819 0.00110 0.00110 0.00110 0.00194 0.00194 0.00194
15.88819 19.06345 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14257 -0.00280 -0.00280 -2.11170 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14257 -0.00280 -0.00332 -2.11170 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14257 -0.00332 -0.00332 -2.11170
0.00194 0.00171 -2.11170 -0.00332 -0.00332 -1.95918 -0.00392 -0.00392
0.00194 0.00171 -0.00332 -2.11170 -0.00332 -0.00392 -1.95918 -0.00392
0.00194 0.00171 -0.00332 -0.00332 -2.11170 -0.00392 -0.00392 -1.95918
Atom # 1 - Spin component 2
13.18451 15.88819 0.00110 0.00110 0.00110 0.00194 0.00194 0.00194
15.88819 19.06345 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14257 -0.00280 -0.00280 -2.11170 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14257 -0.00280 -0.00332 -2.11170 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14257 -0.00332 -0.00332 -2.11170
0.00194 0.00171 -2.11170 -0.00332 -0.00332 -1.95918 -0.00392 -0.00392
0.00194 0.00171 -0.00332 -2.11170 -0.00332 -0.00392 -1.95918 -0.00392
0.00194 0.00171 -0.00332 -0.00332 -2.11170 -0.00392 -0.00392 -1.95918
Atom # 2 - Spin component 1
13.18451 15.88819 -0.00110 -0.00110 -0.00110 -0.00194 -0.00194 -0.00194
15.88819 19.06345 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14257 -0.00280 -0.00280 -2.11170 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14257 -0.00280 -0.00332 -2.11170 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14257 -0.00332 -0.00332 -2.11170
-0.00194 -0.00171 -2.11170 -0.00332 -0.00332 -1.95918 -0.00392 -0.00392
-0.00194 -0.00171 -0.00332 -2.11170 -0.00332 -0.00392 -1.95918 -0.00392
-0.00194 -0.00171 -0.00332 -0.00332 -2.11170 -0.00392 -0.00392 -1.95918
Atom # 2 - Spin component 2
13.18451 15.88819 -0.00110 -0.00110 -0.00110 -0.00194 -0.00194 -0.00194
15.88819 19.06345 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14257 -0.00280 -0.00280 -2.11170 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14257 -0.00280 -0.00332 -2.11170 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14257 -0.00332 -0.00332 -2.11170
-0.00194 -0.00171 -2.11170 -0.00332 -0.00332 -1.95918 -0.00392 -0.00392
-0.00194 -0.00171 -0.00332 -2.11170 -0.00332 -0.00392 -1.95918 -0.00392
-0.00194 -0.00171 -0.00332 -0.00332 -2.11170 -0.00392 -0.00392 -1.95918
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.96350 -0.29626 -0.08564 -0.08564 -0.08564 0.04127 0.04127 0.04127
-0.29626 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
-0.08564 0.00328 0.59658 0.21180 0.21180 0.05797 -0.08030 -0.08030
-0.08564 0.00328 0.21180 0.59658 0.21180 -0.08030 0.05797 -0.08030
-0.08564 0.00328 0.21180 0.21180 0.59658 -0.08030 -0.08030 0.05797
0.04127 -0.01057 0.05797 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
0.04127 -0.01057 -0.08030 0.05797 -0.08030 -0.01199 0.03770 -0.01199
0.04127 -0.01057 -0.08030 -0.08030 0.05797 -0.01199 -0.01199 0.03770
Atom # 1 - Spin component 2
0.96350 -0.29626 -0.08564 -0.08564 -0.08564 0.04127 0.04127 0.04127
-0.29626 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
-0.08564 0.00328 0.59658 0.21180 0.21180 0.05797 -0.08030 -0.08030
-0.08564 0.00328 0.21180 0.59658 0.21180 -0.08030 0.05797 -0.08030
-0.08564 0.00328 0.21180 0.21180 0.59658 -0.08030 -0.08030 0.05797
0.04127 -0.01057 0.05797 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
0.04127 -0.01057 -0.08030 0.05797 -0.08030 -0.01199 0.03770 -0.01199
0.04127 -0.01057 -0.08030 -0.08030 0.05797 -0.01199 -0.01199 0.03770
Atom # 2 - Spin component 1
0.96350 -0.29626 0.08564 0.08564 0.08564 -0.04127 -0.04127 -0.04127
-0.29626 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
0.08564 -0.00328 0.59658 0.21180 0.21180 0.05797 -0.08030 -0.08030
0.08564 -0.00328 0.21180 0.59658 0.21180 -0.08030 0.05797 -0.08030
0.08564 -0.00328 0.21180 0.21180 0.59658 -0.08030 -0.08030 0.05797
-0.04127 0.01057 0.05797 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
-0.04127 0.01057 -0.08030 0.05797 -0.08030 -0.01199 0.03770 -0.01199
-0.04127 0.01057 -0.08030 -0.08030 0.05797 -0.01199 -0.01199 0.03770
Atom # 2 - Spin component 2
0.96350 -0.29626 0.08564 0.08564 0.08564 -0.04127 -0.04127 -0.04127
-0.29626 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
0.08564 -0.00328 0.59658 0.21180 0.21180 0.05797 -0.08030 -0.08030
0.08564 -0.00328 0.21180 0.59658 0.21180 -0.08030 0.05797 -0.08030
0.08564 -0.00328 0.21180 0.21180 0.59658 -0.08030 -0.08030 0.05797
-0.04127 0.01057 0.05797 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
-0.04127 0.01057 -0.08030 0.05797 -0.08030 -0.01199 0.03770 -0.01199
-0.04127 0.01057 -0.08030 -0.08030 0.05797 -0.01199 -0.01199 0.03770
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.044E-13; max= 28.194E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6484E+00; max dE/dt= 1.6484E+00; dE/dt below (all hartree)
1 1.648431190754 1.648431190754 1.648431190754
2 -1.648431190754 -1.648431190754 -1.648431190754
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23549017010767 -0.23549017010767 -0.23549017010767
2 0.23549017010767 0.23549017010767 0.23549017010767
frms,max,avg= 2.3549017E-01 2.3549017E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.10939040842432 -12.10939040842432 -12.10939040842432
2 12.10939040842432 12.10939040842432 12.10939040842432
frms,max,avg= 1.2109390E+01 1.2109390E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t22_MPI4o_DS9_EIG
Fermi (or HOMO) energy (hartree) = 0.47349 Average Vxc (hartree)= -0.46247
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35815 0.29980 0.47349 0.47349 0.52409 0.52409 0.69401 0.80948
0.98815 1.25673 1.25673 1.30076
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35815 0.29980 0.47349 0.47349 0.52409 0.52409 0.69401 0.80948
0.98815 1.25673 1.25673 1.30076
Fermi (or HOMO) energy (eV) = 12.88423 Average Vxc (eV)= -12.58456
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.74585 8.15801 12.88423 12.88423 14.26126 14.26126 18.88490 22.02707
26.88891 34.19748 34.19748 35.39540
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.74585 8.15801 12.88423 12.88423 14.26126 14.26126 18.88490 22.02707
26.88891 34.19748 34.19748 35.39540
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 8.71246166454922E+00
hartree : 1.52273115533780E+00
xc : -3.90585973777241E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -6.85257789347150E+00
spherical_terms : 1.79597957180330E+00
total_energy : -1.04186182029799E+01
total_energy_eV : -2.83505019212068E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 9, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.77724308701238E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -6.32091033285984E-01
spherical_terms : 1.28257403669377E-01
total_energy_dc : -1.04179435060305E+01
total_energy_dc_eV : -2.83486659774390E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.18104940E-03 sigma(3 2)= -1.74503349E-03
sigma(2 2)= -8.18104940E-03 sigma(3 1)= -1.74503349E-03
sigma(3 3)= -8.18104940E-03 sigma(2 1)= -1.74503349E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4069E+02 GPa]
- sigma(1 1)= -2.40694743E+02 sigma(3 2)= -5.13406491E+01
- sigma(2 2)= -2.40694743E+02 sigma(3 1)= -5.13406491E+01
- sigma(3 3)= -2.40694743E+02 sigma(2 1)= -5.13406491E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell1 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell2 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell3 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell4 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell5 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell6 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
acell7 6.6908647235E+00 6.6908647235E+00 6.6908647235E+00 Bohr
acell8 6.6908647235E+00 6.6908647235E+00 6.6908647235E+00 Bohr
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
bs_loband6 0
bs_loband7 0
bs_loband8 0
bs_loband9 0 0
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
dilatmx1 1.00000000E+00
dilatmx2 1.00000000E+00
dilatmx3 1.00000000E+00
dilatmx4 1.00000000E+00
dilatmx5 1.00000000E+00
dilatmx6 1.00000000E+00
dilatmx7 1.10000000E+00
dilatmx8 1.10000000E+00
dilatmx9 1.00000000E+00
ecut 1.60000000E+01 Hartree
ecutsm1 0.00000000E+00 Hartree
ecutsm2 0.00000000E+00 Hartree
ecutsm3 0.00000000E+00 Hartree
ecutsm4 0.00000000E+00 Hartree
ecutsm5 0.00000000E+00 Hartree
ecutsm6 0.00000000E+00 Hartree
ecutsm7 5.00000000E-01 Hartree
ecutsm8 5.00000000E-01 Hartree
ecutsm9 0.00000000E+00 Hartree
enunit 2
etotal1 -1.0420271393E+01
etotal2 -1.0420271393E+01
etotal3 -1.1473262856E+01
etotal4 -1.1473262856E+01
etotal5 -1.0655037937E+01
etotal6 -1.0655044123E+01
etotal7 -1.1507471205E+01
etotal8 -1.1507471205E+01
etotal9 -1.0417943506E+01
fcart1 -2.3556761806E-01 -2.3556761806E-01 -2.3556761806E-01
2.3556761806E-01 2.3556761806E-01 2.3556761806E-01
fcart2 -2.3556761806E-01 -2.3556761806E-01 -2.3556761806E-01
2.3556761806E-01 2.3556761806E-01 2.3556761806E-01
fcart3 -8.5312310623E-02 -8.5312310623E-02 -8.5312310623E-02
8.5312310623E-02 8.5312310623E-02 8.5312310623E-02
fcart4 -8.5312310623E-02 -8.5312310623E-02 -8.5312310623E-02
8.5312310623E-02 8.5312310623E-02 8.5312310623E-02
fcart5 1.9542613724E-01 1.9542613724E-01 1.9542613724E-01
-1.9542613724E-01 -1.9542613724E-01 -1.9542613724E-01
fcart6 1.9537827408E-01 1.9537827408E-01 1.9537827408E-01
-1.9537827408E-01 -1.9537827408E-01 -1.9537827408E-01
fcart7 -1.8540422157E-03 -1.8540422157E-03 -1.8540422157E-03
1.8540422157E-03 1.8540422157E-03 1.8540422157E-03
fcart8 -1.8540422157E-03 -1.8540422157E-03 -1.8540422157E-03
1.8540422157E-03 1.8540422157E-03 1.8540422157E-03
fcart9 -2.3549017011E-01 -2.3549017011E-01 -2.3549017011E-01
2.3549017011E-01 2.3549017011E-01 2.3549017011E-01
- fftalg 401
ionmov1 0
ionmov2 0
ionmov3 0
ionmov4 0
ionmov5 3
ionmov6 3
ionmov7 3
ionmov8 3
ionmov9 0
iscf1 17
iscf2 17
iscf3 17
iscf4 17
iscf5 7
iscf6 17
iscf7 17
iscf8 17
iscf9 17
istwfk1 1
istwfk2 1
istwfk5 1
istwfk6 1
istwfk9 1
ixc1 2
ixc2 2
ixc3 2
ixc4 2
ixc5 2
ixc6 2
ixc7 2
ixc8 2
ixc9 1
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt1 0
kptopt2 0
kptopt3 1
kptopt4 1
kptopt5 0
kptopt6 0
kptopt7 1
kptopt8 1
kptopt9 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 3.00000000E+01
kptrlen2 3.00000000E+01
kptrlen3 1.40000000E+01
kptrlen4 1.40000000E+01
kptrlen5 3.00000000E+01
kptrlen6 3.00000000E+01
kptrlen7 1.40000000E+01
kptrlen8 1.40000000E+01
kptrlen9 3.00000000E+01
P mkmem1 1
P mkmem2 1
P mkmem3 5
P mkmem4 5
P mkmem5 1
P mkmem6 1
P mkmem7 5
P mkmem8 5
P mkmem9 1
natom 2
nband1 12
nband2 12
nband3 12
nband4 12
nband5 12
nband6 12
nband7 12
nband8 12
nband9 12
ndtset 9
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 1
nkpt2 1
nkpt3 5
nkpt4 5
nkpt5 1
nkpt6 1
nkpt7 5
nkpt8 5
nkpt9 1
nblock_lobpcg 6
- npband 2
- npfft 2
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 1
nspden7 1
nspden8 1
nspden9 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 1
nsppol7 1
nsppol8 1
nsppol9 2
nstep 5
nsym 12
ntime1 1
ntime2 1
ntime3 1
ntime4 1
ntime5 3
ntime6 3
ntime7 3
ntime8 3
ntime9 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 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 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ9 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt1 0
occopt2 7
occopt3 0
occopt4 7
occopt5 0
occopt6 7
occopt7 0
occopt8 7
occopt9 1
optcell1 0
optcell2 0
optcell3 0
optcell4 0
optcell5 0
optcell6 0
optcell7 1
optcell8 1
optcell9 0
optforces1 2
optforces2 2
optforces3 2
optforces4 2
optforces5 1
optforces6 1
optforces7 1
optforces8 1
optforces9 2
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 -9.99900000E+01
spinmagntarget4 -9.99900000E+01
spinmagntarget5 -9.99900000E+01
spinmagntarget6 -9.99900000E+01
spinmagntarget7 -9.99900000E+01
spinmagntarget8 -9.99900000E+01
spinmagntarget9 0.00000000E+00
strten1 -8.2016671642E-03 -8.2016671642E-03 -8.2016671642E-03
-1.7476521050E-03 -1.7476521050E-03 -1.7476521050E-03
strten2 -8.2016671642E-03 -8.2016671642E-03 -8.2016671642E-03
-1.7476521050E-03 -1.7476521050E-03 -1.7476521050E-03
strten3 1.2141119814E-03 1.2141119814E-03 1.2141119814E-03
-1.4850584060E-04 -1.4850584060E-04 -1.4850584060E-04
strten4 1.2141119814E-03 1.2141119814E-03 1.2141119814E-03
-1.4850584060E-04 -1.4850584060E-04 -1.4850584060E-04
strten5 -6.2080153746E-03 -6.2080153746E-03 -6.2080153746E-03
-4.6519747279E-03 -4.6519747279E-03 -4.6519747279E-03
strten6 -6.2065593452E-03 -6.2065593452E-03 -6.2065593452E-03
-4.6492405736E-03 -4.6492405736E-03 -4.6492405736E-03
strten7 -6.1557525490E-05 -6.1557525490E-05 -6.1557525490E-05
-5.2867624117E-06 -5.2867624117E-06 -5.2867624117E-06
strten8 -6.1557525490E-05 -6.1557525490E-05 -6.1557525490E-05
-5.2867624117E-06 -5.2867624117E-06 -5.2867624117E-06
strten9 -8.1810493975E-03 -8.1810493975E-03 -8.1810493975E-03
-1.7450334894E-03 -1.7450334894E-03 -1.7450334894E-03
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe1 1.00000000E-10 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 1.00000000E-10 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
toldfe9 1.00000000E-10 Hartree
toldff1 0.00000000E+00
toldff2 0.00000000E+00
toldff3 0.00000000E+00
toldff4 0.00000000E+00
toldff5 1.00000000E-06
toldff6 1.00000000E-06
toldff7 1.00000000E-07
toldff8 1.00000000E-07
toldff9 0.00000000E+00
tolmxf1 5.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolmxf4 5.00000000E-05
tolmxf5 1.00000000E-05
tolmxf6 1.00000000E-05
tolmxf7 1.00000000E-05
tolmxf8 1.00000000E-05
tolmxf9 5.00000000E-05
tsmear1 1.00000000E-02 Hartree
tsmear2 1.00000000E-03 Hartree
tsmear3 1.00000000E-02 Hartree
tsmear4 1.00000000E-03 Hartree
tsmear5 1.00000000E-02 Hartree
tsmear6 1.00000000E-03 Hartree
tsmear7 1.00000000E-02 Hartree
tsmear8 1.00000000E-03 Hartree
tsmear9 1.00000000E-02 Hartree
typat 1 1
useylm 1
wfoptalg 114
wtk1 1.00000
wtk2 1.00000
wtk3 0.37500 0.18750 0.18750 0.18750 0.06250
wtk4 0.37500 0.18750 0.18750 0.18750 0.06250
wtk5 1.00000
wtk6 1.00000
wtk7 0.37500 0.18750 0.18750 0.18750 0.06250
wtk8 0.37500 0.18750 0.18750 0.18750 0.06250
wtk9 1.00000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xangst5 -3.1164537146E-01 -3.1164537146E-01 -3.1164537146E-01
1.1265782727E+00 1.1265782727E+00 1.1265782727E+00
xangst6 -3.1164253639E-01 -3.1164253639E-01 -3.1164253639E-01
1.1265754376E+00 1.1265754376E+00 1.1265754376E+00
xangst7 -5.1902526539E-02 -5.1902526539E-02 -5.1902526539E-02
8.3084621237E-01 8.3084621237E-01 8.3084621237E-01
xangst8 -5.1902526539E-02 -5.1902526539E-02 -5.1902526539E-02
8.3084621237E-01 8.3084621237E-01 8.3084621237E-01
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xcart5 -5.8892440264E-01 -5.8892440264E-01 -5.8892440264E-01
2.1289244026E+00 2.1289244026E+00 2.1289244026E+00
xcart6 -5.8891904514E-01 -5.8891904514E-01 -5.8891904514E-01
2.1289190451E+00 2.1289190451E+00 2.1289190451E+00
xcart7 -9.8081560763E-02 -9.8081560763E-02 -9.8081560763E-02
1.5700717999E+00 1.5700717999E+00 1.5700717999E+00
xcart8 -9.8081560763E-02 -9.8081560763E-02 -9.8081560763E-02
1.5700717999E+00 1.5700717999E+00 1.5700717999E+00
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
xred5 -8.4132057520E-02 -8.4132057520E-02 -8.4132057520E-02
3.0413205752E-01 3.0413205752E-01 3.0413205752E-01
xred6 -8.4131292163E-02 -8.4131292163E-02 -8.4131292163E-02
3.0413129216E-01 3.0413129216E-01 3.0413129216E-01
xred7 -1.4659026122E-02 -1.4659026122E-02 -1.4659026122E-02
2.3465902612E-01 2.3465902612E-01 2.3465902612E-01
xred8 -1.4659026122E-02 -1.4659026122E-02 -1.4659026122E-02
2.3465902612E-01 2.3465902612E-01 2.3465902612E-01
xred9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
- 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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= 5.3 wall= 19.6
================================================================================
Calculation completed.
.Delivered 21 WARNINGs and 24 COMMENTs to log file.
+Overall time at end (sec) : cpu= 37.8 wall= 77.6
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