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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t67/t67.abi
- output file -> t67.abo
- root for input files -> t67i
- root for output files -> t67o
DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 6.274 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 3.149 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 13 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2
xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
- mkqmem = 5 mk1mem = 5 mpw = 796
nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 4.830 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 14 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2
xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
- mkqmem = 5 mk1mem = 5 mpw = 796
nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 4.830 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 15 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 6.274 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 6.274 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 3.149 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 23 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2
xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
- mkqmem = 5 mk1mem = 5 mpw = 796
nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 4.830 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 24 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 24 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2
xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
- mkqmem = 5 mk1mem = 5 mpw = 796
nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 4.830 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
DATASET 25 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 5
mpw = 796 nfft = 12800 nkpt = 5
================================================================================
P This job should need less than 6.274 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.184 Mbytes ; DEN or POT disk file : 0.197 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
cellcharge 1.00000000E+00
diemac 1.00000000E+00
diemix 3.33333333E-01
dilatmx 1.05000000E+00
d3e_pert1_atpol11 1 2
d3e_pert1_atpol12 1 2
d3e_pert1_atpol13 1 2
d3e_pert1_atpol14 1 2
d3e_pert1_atpol15 1 1
d3e_pert1_atpol21 1 2
d3e_pert1_atpol22 1 2
d3e_pert1_atpol23 1 2
d3e_pert1_atpol24 1 2
d3e_pert1_atpol25 1 1
d3e_pert1_dir11 0 0 0
d3e_pert1_dir12 0 0 0
d3e_pert1_dir13 0 0 0
d3e_pert1_dir14 0 0 0
d3e_pert1_dir15 1 0 0
d3e_pert1_dir21 0 0 0
d3e_pert1_dir22 0 0 0
d3e_pert1_dir23 0 0 0
d3e_pert1_dir24 0 0 0
d3e_pert1_dir25 1 0 0
d3e_pert1_elfd11 0
d3e_pert1_elfd12 0
d3e_pert1_elfd13 0
d3e_pert1_elfd14 0
d3e_pert1_elfd15 1
d3e_pert1_elfd21 0
d3e_pert1_elfd22 0
d3e_pert1_elfd23 0
d3e_pert1_elfd24 0
d3e_pert1_elfd25 1
d3e_pert1_phon11 0
d3e_pert1_phon12 0
d3e_pert1_phon13 0
d3e_pert1_phon14 0
d3e_pert1_phon15 1
d3e_pert1_phon21 0
d3e_pert1_phon22 0
d3e_pert1_phon23 0
d3e_pert1_phon24 0
d3e_pert1_phon25 1
d3e_pert2_dir11 0 0 0
d3e_pert2_dir12 0 0 0
d3e_pert2_dir13 0 0 0
d3e_pert2_dir14 0 0 0
d3e_pert2_dir15 1 0 0
d3e_pert2_dir21 0 0 0
d3e_pert2_dir22 0 0 0
d3e_pert2_dir23 0 0 0
d3e_pert2_dir24 0 0 0
d3e_pert2_dir25 1 0 0
d3e_pert2_elfd11 0
d3e_pert2_elfd12 0
d3e_pert2_elfd13 0
d3e_pert2_elfd14 0
d3e_pert2_elfd15 1
d3e_pert2_elfd21 0
d3e_pert2_elfd22 0
d3e_pert2_elfd23 0
d3e_pert2_elfd24 0
d3e_pert2_elfd25 1
d3e_pert3_dir11 0 0 0
d3e_pert3_dir12 0 0 0
d3e_pert3_dir13 0 0 0
d3e_pert3_dir14 0 0 0
d3e_pert3_dir15 1 0 0
d3e_pert3_dir21 0 0 0
d3e_pert3_dir22 0 0 0
d3e_pert3_dir23 0 0 0
d3e_pert3_dir24 0 0 0
d3e_pert3_dir25 1 0 0
d3e_pert3_elfd11 0
d3e_pert3_elfd12 0
d3e_pert3_elfd13 0
d3e_pert3_elfd14 0
d3e_pert3_elfd15 1
d3e_pert3_elfd21 0
d3e_pert3_elfd22 0
d3e_pert3_elfd23 0
d3e_pert3_elfd24 0
d3e_pert3_elfd25 1
ecut 1.70000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getddk11 0
getddk12 0
getddk13 0
getddk14 -1
getddk15 0
getddk21 0
getddk22 0
getddk23 0
getddk24 -1
getddk25 0
getden11 0
getden12 -1
getden13 0
getden14 0
getden15 -4
getden21 0
getden22 -1
getden23 0
getden24 0
getden25 -4
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk14 -2
getwfk15 -3
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk24 -2
getwfk25 -3
get1den11 0
get1den12 0
get1den13 0
get1den14 0
get1den15 -1
get1den21 0
get1den22 0
get1den23 0
get1den24 0
get1den25 -1
get1wf11 0
get1wf12 0
get1wf13 0
get1wf14 0
get1wf15 -1
get1wf21 0
get1wf22 0
get1wf23 0
get1wf24 0
get1wf25 -1
iscf11 7
iscf12 -2
iscf13 7
iscf14 7
iscf15 7
iscf21 7
iscf22 -2
iscf23 7
iscf24 7
iscf25 7
ixc 7
jdtset 11 12 13 14 15 21 22 23 24 25
kpt 5.00000000E-02 5.00000000E-01 5.00000000E-01
1.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
3.50000000E-01 5.00000000E-01 5.00000000E-01
4.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt11 1
kptopt12 2
kptopt13 2
kptopt14 2
kptopt15 2
kptopt21 1
kptopt22 2
kptopt23 2
kptopt24 2
kptopt25 2
kptrlatt 10 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
P mkmem 5
P mkqmem 5
P mk1mem 5
natom 2
nband 2 2 2 2 2 1 1 1
1 1
ndtset 10
ngfft 32 20 20
nkpt 5
nspden 2
nsppol 2
nstep 26
nsym 1
ntime 100
ntypat 1
occ 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000
1.000000
1.000000
1.000000
1.000000
occopt 2
optdriver11 0
optdriver12 0
optdriver13 1
optdriver14 1
optdriver15 5
optdriver21 0
optdriver22 0
optdriver23 1
optdriver24 1
optdriver25 5
prepanl11 0
prepanl12 0
prepanl13 0
prepanl14 1
prepanl15 0
prepanl21 0
prepanl22 0
prepanl23 0
prepanl24 1
prepanl25 0
prtpot11 0
prtpot12 0
prtpot13 1
prtpot14 1
prtpot15 0
prtpot21 0
prtpot22 0
prtpot23 1
prtpot24 1
prtpot25 0
rfelfd11 0
rfelfd12 0
rfelfd13 2
rfelfd14 3
rfelfd15 0
rfelfd21 0
rfelfd22 0
rfelfd23 2
rfelfd24 3
rfelfd25 0
rfphon11 0
rfphon12 0
rfphon13 0
rfphon14 1
rfphon15 0
rfphon21 0
rfphon22 0
rfphon23 0
rfphon24 1
rfphon25 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
toldfe11 1.00000000E-12 Hartree
toldfe12 0.00000000E+00 Hartree
toldfe13 0.00000000E+00 Hartree
toldfe14 0.00000000E+00 Hartree
toldfe15 0.00000000E+00 Hartree
toldfe21 1.00000000E-12 Hartree
toldfe22 0.00000000E+00 Hartree
toldfe23 0.00000000E+00 Hartree
toldfe24 0.00000000E+00 Hartree
toldfe25 0.00000000E+00 Hartree
tolvrs11 0.00000000E+00
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs14 1.00000000E-22
tolvrs15 0.00000000E+00
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs24 1.00000000E-22
tolvrs25 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-22
tolwfr13 1.00000000E-22
tolwfr14 0.00000000E+00
tolwfr15 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
tolwfr24 0.00000000E+00
tolwfr25 0.00000000E+00
typat 1 1
wtk 0.20000 0.20000 0.20000 0.20000 0.20000
xangst11 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst12 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst13 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst14 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst15 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst21 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst22 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst23 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst24 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst25 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xcart11 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart12 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart13 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart14 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart15 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart21 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart22 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart23 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart24 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart25 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred11 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred12 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred13 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred14 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred15 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred21 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred22 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred23 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred24 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred25 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 15.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 25.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.00530965E-04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 783.200 783.149
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -4.7705329906600 -4.771E+00 8.014E-03 2.628E+02
ETOT 2 -4.7859742880120 -1.544E-02 5.303E-08 1.024E+02
ETOT 3 -4.7938528844211 -7.879E-03 8.246E-05 2.566E-01
ETOT 4 -4.7938869875118 -3.410E-05 1.138E-07 1.079E-01
ETOT 5 -4.7939122302644 -2.524E-05 3.087E-07 9.920E-04
ETOT 6 -4.7939123920778 -1.618E-07 1.567E-09 2.562E-04
ETOT 7 -4.7939124313574 -3.928E-08 2.323E-09 6.549E-06
ETOT 8 -4.7939124321605 -8.031E-10 7.802E-11 3.300E-06
ETOT 9 -4.7939124326303 -4.698E-10 5.494E-10 1.400E-06
ETOT 10 -4.7939124328667 -2.363E-10 3.366E-11 3.475E-07
ETOT 11 -4.7939124329426 -7.590E-11 4.154E-11 5.816E-09
ETOT 12 -4.7939124329439 -1.262E-12 6.228E-13 1.191E-10
ETOT 13 -4.7939124329440 -1.199E-13 1.303E-14 3.012E-12
ETOT 14 -4.7939124329439 8.438E-14 2.600E-16 7.739E-14
At SCF step 14, etot is converged :
for the second time, diff in etot= 8.438E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.23732173E-04 sigma(3 2)= 9.98487579E-15
sigma(2 2)= -1.69915486E-04 sigma(3 1)= 1.82131308E-15
sigma(3 3)= -1.69915488E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 8.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+02
convergence: {deltae: 8.438E-14, res2: 7.739E-14, residm: 2.600E-16, diffor: null, }
etotal : -4.79391243E+00
entropy : 0.00000000E+00
fermie : -4.72200689E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.23732173E-04, 0.00000000E+00, 1.82131308E-15, ]
- [ 0.00000000E+00, -1.69915486E-04, 9.98487579E-15, ]
- [ 1.82131308E-15, 9.98487579E-15, -1.69915488E-04, ]
pressure_GPa: 1.5788E-01
xred :
- [ -1.2500E-01, 0.0000E+00, 0.0000E+00, He]
- [ 1.2500E-01, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -4.47675834E-02, -1.83991409E-12, -4.72523835E-12, ]
- [ 4.47675834E-02, 1.83991409E-12, 4.72523835E-12, ]
force_length_stats: {min: 4.47675834E-02, max: 4.47675834E-02, mean: 4.47675834E-02, }
...
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 2.00000 1.324899 0.724339 2.049238 0.600560
2 2.00000 1.324899 0.724339 2.049238 0.600560
---------------------------------------------------------------------
Sum: 2.649798 1.448678 4.098475 1.201120
Total magnetization (from the atomic spheres): 1.201120
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.934E-17; max= 25.998E-17
reduced coordinates (array xred) for 2 atoms
-0.125000000000 0.000000000000 0.000000000000
0.125000000000 0.000000000000 0.000000000000
rms dE/dt= 2.0677E-01; max dE/dt= 3.5814E-01; dE/dt below (all hartree)
1 0.358140667531 0.000000000003 0.000000000018
2 -0.358140666340 -0.000000000015 -0.000000000030
cartesian coordinates (angstrom) at end:
1 -0.52917720859000 0.00000000000000 0.00000000000000
2 0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04476758336698 -0.00000000000184 -0.00000000000473
2 0.04476758336698 0.00000000000184 0.00000000000473
frms,max,avg= 2.5846576E-02 4.4767583E-02 -7.444E-11 1.254E-12 1.195E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.30204150086000 -0.00000000009461 -0.00000000024298
2 2.30204150086000 0.00000000009461 0.00000000024298
frms,max,avg= 1.3290843E+00 2.3020415E+00 -3.828E-09 6.448E-11 6.144E-11 e/A
length scales= 8.000000000000 5.000000000000 5.000000000000 bohr
= 4.233417668720 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t67o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.47220 Average Vxc (hartree)= -0.14384
Eigenvalues (hartree) for nkpt= 5 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.84546 -0.47220
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 5 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.74807
prteigrs : prtvol=0 or 1, do not print more k-points.
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 4.00681380769331E+00
hartree : 1.58433651546949E+00
xc : -1.46221283118293E+00
Ewald energy : -1.59795996427760E+00
psp_core : 5.02654824574367E-07
local_psp : -7.32489046330099E+00
non_local_psp : 0.00000000000000E+00
total_energy : -4.79391243294389E+00
total_energy_eV : -1.30448991404063E+02
band_energy : -2.06686610991810E+00
monopole_correction : 2.22440061134641E-01
monopole_correction_eV: 6.05290188937659E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.23732173E-04 sigma(3 2)= 9.98487579E-15
sigma(2 2)= -1.69915486E-04 sigma(3 1)= 1.82131308E-15
sigma(3 3)= -1.69915488E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5788E-01 GPa]
- sigma(1 1)= 9.52452776E+00 sigma(3 2)= 2.93765138E-10
- sigma(2 2)= -4.99908535E+00 sigma(3 1)= 5.35848719E-11
- sigma(3 3)= -4.99908540E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS11_WFK
================================================================================
prteigrs : about to open file t67o_DS12_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.05000 0.50000 0.50000), residuals and eigenvalues=
2.42E-23 3.28E-24
-8.4546E-01 -4.7220E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.05000 0.50000 0.50000), residuals and eigenvalues=
7.64E-23
-7.4807E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 8.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.043E-23, diffor: 0.000E+00, }
etotal : -4.79391243E+00
entropy : 0.00000000E+00
fermie : -4.72200689E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.2500E-01, 0.0000E+00, 0.0000E+00, He]
- [ 1.2500E-01, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
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 2.00000 1.324899 0.724339 2.049238 0.600560
2 2.00000 1.324899 0.724339 2.049238 0.600560
---------------------------------------------------------------------
Sum: 2.649798 1.448678 4.098475 1.201120
Total magnetization (from the atomic spheres): 1.201120
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.146E-24; max= 90.432E-24
reduced coordinates (array xred) for 2 atoms
-0.125000000000 0.000000000000 0.000000000000
0.125000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.52917720859000 0.00000000000000 0.00000000000000
2 0.52917720859000 0.00000000000000 0.00000000000000
length scales= 8.000000000000 5.000000000000 5.000000000000 bohr
= 4.233417668720 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t67o_DS12_EIG
Eigenvalues (hartree) for nkpt= 5 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.84546 -0.47220
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 5 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.74807
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -4.8310113282038 -4.831E+00 2.318E-01 0.000E+00
ETOT 2 -4.8328097515638 -1.798E-03 3.614E-05 0.000E+00
ETOT 3 -4.8328165955054 -6.844E-06 1.827E-06 0.000E+00
ETOT 4 -4.8328166064723 -1.097E-08 2.858E-10 0.000E+00
ETOT 5 -4.8328166065068 -3.446E-11 1.743E-11 0.000E+00
ETOT 6 -4.8328166065069 -1.306E-13 4.070E-15 0.000E+00
ETOT 7 -4.8328166065069 -1.332E-14 2.148E-16 0.000E+00
ETOT 8 -4.8328166065069 5.329E-15 6.336E-20 0.000E+00
ETOT 9 -4.8328166065069 9.770E-15 3.079E-21 0.000E+00
ETOT 10 -4.8328166065069 -8.882E-16 9.255E-23 0.000E+00
At SCF step 10 max residual= 9.26E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.568E-24; max= 92.552E-24
dfpt_looppert : ek2= 3.7011016504E+00
f-sum rule ratio= 2.6115557275E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00753 -0.01604
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00636
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.39507394E+00 eigvalue= 1.45696363E+00 local= -3.01922096E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -9.66563321E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= -1.08801856E-15
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.83281661E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4832816607E+01 Ha. Also 2DEtotal= -0.131507627805E+03 eV
( non-var. 2DEtotal : -4.8328166065E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -12.388124644089 -1.239E+01 9.091E-02 0.000E+00
ETOT 2 -12.389363202572 -1.239E-03 5.386E-05 0.000E+00
ETOT 3 -12.389363570781 -3.682E-07 1.169E-08 0.000E+00
ETOT 4 -12.389363570986 -2.048E-10 7.270E-12 0.000E+00
ETOT 5 -12.389363570986 -1.172E-13 4.414E-15 0.000E+00
ETOT 6 -12.389363570986 -5.329E-15 3.219E-18 0.000E+00
ETOT 7 -12.389363570986 -1.776E-15 2.421E-21 0.000E+00
ETOT 8 -12.389363570986 -1.776E-15 9.700E-23 0.000E+00
At SCF step 8 max residual= 9.70E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.028E-24; max= 96.995E-24
dfpt_looppert : ek2= 9.4748202250E+00
f-sum rule ratio= 2.6152187116E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21278468E+01 eigvalue= 3.04877501E+00 local= -2.78725826E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.47787271E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 5.24025268E-15
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.23893636E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1238936357E+02 Ha. Also 2DEtotal= -0.337131727911E+03 eV
( non-var. 2DEtotal : -1.2389363571E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -12.388124640653 -1.239E+01 9.091E-02 0.000E+00
ETOT 2 -12.389363199136 -1.239E-03 5.386E-05 0.000E+00
ETOT 3 -12.389363567345 -3.682E-07 1.169E-08 0.000E+00
ETOT 4 -12.389363567550 -2.048E-10 7.270E-12 0.000E+00
ETOT 5 -12.389363567550 -1.368E-13 4.414E-15 0.000E+00
ETOT 6 -12.389363567550 -5.329E-15 3.219E-18 0.000E+00
ETOT 7 -12.389363567550 8.882E-15 2.421E-21 0.000E+00
ETOT 8 -12.389363567550 -3.553E-15 9.700E-23 0.000E+00
At SCF step 8 max residual= 9.70E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.029E-24; max= 97.003E-24
dfpt_looppert : ek2= 9.4748202250E+00
f-sum rule ratio= 2.6152187109E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21278468E+01 eigvalue= 3.04877501E+00 local= -2.78725826E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.47787271E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 1.29674049E-14
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.23893636E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1238936357E+02 Ha. Also 2DEtotal= -0.337131727818E+03 eV
( non-var. 2DEtotal : -1.2389363568E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.7243036336 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 0.4741309891 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 0.4741309891 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
mkfilename : getddk/=0, take file _1WF from output of DATASET 13.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
7) idir= 1 ipert= 4
8) idir= 2 ipert= 4
9) idir= 3 ipert= 4
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 38.576955202538 -4.849E+02 2.051E+00 6.644E+04
ETOT 2 24.068073178959 -1.451E+01 2.106E-01 1.738E+04
ETOT 3 19.477108335007 -4.591E+00 1.820E-01 8.257E+02
ETOT 4 19.283085318034 -1.940E-01 1.532E-02 3.723E+02
ETOT 5 19.115186423252 -1.679E-01 1.705E-03 4.950E+00
ETOT 6 19.114144358366 -1.042E-03 8.778E-05 8.631E-01
ETOT 7 19.113880359188 -2.640E-04 1.680E-06 5.726E-02
ETOT 8 19.113864437637 -1.592E-05 7.293E-08 1.089E-03
ETOT 9 19.113864156645 -2.810E-07 4.570E-09 3.409E-05
ETOT 10 19.113864127452 -2.919E-08 3.314E-10 4.802E-07
ETOT 11 19.113864127247 -2.048E-10 6.382E-12 5.880E-08
ETOT 12 19.113864127205 -4.178E-11 2.881E-13 9.711E-10
ETOT 13 19.113864127200 -5.173E-12 4.582E-16 2.785E-10
ETOT 14 19.113864127197 -3.183E-12 5.822E-16 4.718E-12
ETOT 15 19.113864127195 -1.535E-12 2.549E-17 1.327E-13
ETOT 16 19.113864127209 1.342E-11 6.098E-19 8.869E-15
ETOT 17 19.113864127193 -1.580E-11 3.478E-20 2.196E-15
ETOT 18 19.113864127210 1.756E-11 1.342E-20 1.028E-16
ETOT 19 19.113864127202 -8.129E-12 8.370E-22 3.298E-17
ETOT 20 19.113864127207 4.718E-12 7.257E-23 5.846E-18
ETOT 21 19.113864127207 0.000E+00 3.485E-23 1.088E-18
ETOT 22 19.113864127203 -3.695E-12 2.416E-24 2.646E-19
ETOT 23 19.113864127205 1.364E-12 1.796E-25 8.617E-20
ETOT 24 19.113864127207 1.876E-12 1.269E-24 2.658E-20
ETOT 25 19.113864127204 -2.103E-12 3.953E-25 1.954E-20
ETOT 26 19.113864127205 8.527E-13 1.196E-25 5.024E-22
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
scprqt: WARNING -
nstep= 26 was not enough SCF cycles to converge;
potential residual= 5.024E-22 exceeds tolvrs= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.074E-27; max= 11.956E-26
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.84602932E+02 eigvalue= 1.00593233E+02 local= -2.27962027E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00870833E+03 Hartree= 9.95008013E+01 xc= -5.23807715E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.04354167E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.55929900E+02 fr.nonlo= 0.00000000E+00 Ewald= 6.75381308E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1911386413E+02 Ha. Also 2DEtotal= 0.520114693813E+03 eV
(2DErelax= -5.0435416686E+02 Ha. 2DEnonrelax= 5.2346803099E+02 Ha)
( non-var. 2DEtotal : 1.9113864127E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0231191505887 -1.952E+02 6.323E-01 4.692E+03
ETOT 2 0.59614895777975 -1.427E+00 3.285E-03 1.846E+03
ETOT 3 -0.26714998657403 -8.633E-01 5.777E-03 3.930E+00
ETOT 4 -0.26821211250876 -1.062E-03 6.988E-06 1.185E+00
ETOT 5 -0.26862816476785 -4.161E-04 4.298E-06 6.932E-03
ETOT 6 -0.26863086637692 -2.702E-06 1.186E-08 2.304E-03
ETOT 7 -0.26863218496612 -1.319E-06 7.796E-09 9.896E-06
ETOT 8 -0.26863218676726 -1.801E-09 5.399E-12 3.771E-06
ETOT 9 -0.26863218774261 -9.753E-10 6.756E-12 9.056E-09
ETOT 10 -0.26863218774170 9.095E-13 6.709E-15 3.628E-09
ETOT 11 -0.26863218774784 -6.139E-12 4.749E-15 5.721E-12
ETOT 12 -0.26863218774824 -3.979E-13 6.810E-18 2.163E-12
ETOT 13 -0.26863218774369 4.547E-12 5.846E-18 2.916E-14
ETOT 14 -0.26863218774866 -4.974E-12 1.086E-19 2.270E-15
ETOT 15 -0.26863218774540 3.268E-12 2.628E-22 8.084E-16
ETOT 16 -0.26863218774830 -2.899E-12 1.042E-21 9.827E-19
ETOT 17 -0.26863218774756 7.390E-13 3.710E-24 7.840E-20
ETOT 18 -0.26863218774750 5.684E-14 1.877E-26 1.036E-20
ETOT 19 -0.26863218774756 -5.684E-14 3.418E-27 4.084E-21
ETOT 20 -0.26863218774761 -5.684E-14 5.566E-27 1.475E-23
At SCF step 20 vres2 = 1.47E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.758E-28; max= 55.658E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29350747E+02 eigvalue= 4.38791527E+01 local= -9.11205133E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.94977732E+02 Hartree= 3.84159776E+01 xc= -2.30364978E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97488866E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07269682E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.00494485E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2686321877E+00 Ha. Also 2DEtotal= -0.730985357795E+01 eV
(2DErelax= -1.9748886613E+02 Ha. 2DEnonrelax= 1.9722023394E+02 Ha)
( non-var. 2DEtotal : -2.6863218775E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0231191505708 -1.952E+02 6.323E-01 4.692E+03
ETOT 2 0.59614895776539 -1.427E+00 3.285E-03 1.846E+03
ETOT 3 -0.26714998659162 -8.633E-01 5.777E-03 3.930E+00
ETOT 4 -0.26821211251971 -1.062E-03 6.988E-06 1.185E+00
ETOT 5 -0.26862816478527 -4.161E-04 4.298E-06 6.932E-03
ETOT 6 -0.26863086639034 -2.702E-06 1.186E-08 2.304E-03
ETOT 7 -0.26863218497729 -1.319E-06 7.796E-09 9.896E-06
ETOT 8 -0.26863218678358 -1.806E-09 5.399E-12 3.771E-06
ETOT 9 -0.26863218775978 -9.762E-10 6.756E-12 9.056E-09
ETOT 10 -0.26863218776072 -9.379E-13 6.709E-15 3.628E-09
ETOT 11 -0.26863218776307 -2.359E-12 4.749E-15 5.721E-12
ETOT 12 -0.26863218776148 1.592E-12 6.810E-18 2.163E-12
ETOT 13 -0.26863218775912 2.359E-12 5.846E-18 2.916E-14
ETOT 14 -0.26863218776285 -3.723E-12 1.086E-19 2.270E-15
ETOT 15 -0.26863218776160 1.251E-12 2.628E-22 8.084E-16
ETOT 16 -0.26863218776361 -2.018E-12 1.042E-21 9.828E-19
ETOT 17 -0.26863218776316 4.547E-13 3.712E-24 7.839E-20
ETOT 18 -0.26863218776370 -5.400E-13 1.855E-26 1.034E-20
ETOT 19 -0.26863218776342 2.842E-13 3.349E-27 4.073E-21
ETOT 20 -0.26863218776330 1.137E-13 5.500E-27 1.119E-23
At SCF step 20 vres2 = 1.12E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.281E-28; max= 55.003E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29350747E+02 eigvalue= 4.38791527E+01 local= -9.11205133E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.94977732E+02 Hartree= 3.84159776E+01 xc= -2.30364978E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97488866E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07269682E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.00494485E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2686321878E+00 Ha. Also 2DEtotal= -0.730985357838E+01 eV
(2DErelax= -1.9748886613E+02 Ha. 2DEnonrelax= 1.9722023394E+02 Ha)
( non-var. 2DEtotal : -2.6863218776E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 38.576956245877 -4.849E+02 2.051E+00 6.644E+04
ETOT 2 24.068074053256 -1.451E+01 2.106E-01 1.738E+04
ETOT 3 19.477109176456 -4.591E+00 1.820E-01 8.257E+02
ETOT 4 19.283086155792 -1.940E-01 1.532E-02 3.723E+02
ETOT 5 19.115187262894 -1.679E-01 1.705E-03 4.950E+00
ETOT 6 19.114145198035 -1.042E-03 8.778E-05 8.631E-01
ETOT 7 19.113881198868 -2.640E-04 1.680E-06 5.726E-02
ETOT 8 19.113865277318 -1.592E-05 7.293E-08 1.089E-03
ETOT 9 19.113864996314 -2.810E-07 4.570E-09 3.409E-05
ETOT 10 19.113864967133 -2.918E-08 3.314E-10 4.802E-07
ETOT 11 19.113864966916 -2.173E-10 6.382E-12 5.880E-08
ETOT 12 19.113864966886 -3.030E-11 2.881E-13 9.711E-10
ETOT 13 19.113864966879 -6.082E-12 4.582E-16 2.785E-10
ETOT 14 19.113864966870 -9.152E-12 5.822E-16 4.718E-12
ETOT 15 19.113864966878 8.015E-12 2.549E-17 1.327E-13
ETOT 16 19.113864966880 2.103E-12 6.098E-19 8.869E-15
ETOT 17 19.113864966875 -4.945E-12 3.478E-20 2.196E-15
ETOT 18 19.113864966886 1.035E-11 1.342E-20 1.028E-16
ETOT 19 19.113864966881 -4.832E-12 8.369E-22 3.298E-17
ETOT 20 19.113864966882 1.251E-12 7.260E-23 5.846E-18
ETOT 21 19.113864966886 3.638E-12 3.487E-23 1.088E-18
ETOT 22 19.113864966884 -1.535E-12 2.428E-24 2.646E-19
ETOT 23 19.113864966886 1.194E-12 1.822E-25 8.634E-20
ETOT 24 19.113864966884 -1.421E-12 1.277E-24 2.693E-20
ETOT 25 19.113864966884 0.000E+00 3.957E-25 1.916E-20
ETOT 26 19.113864966884 -1.705E-13 1.178E-25 4.902E-22
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
scprqt: WARNING -
nstep= 26 was not enough SCF cycles to converge;
potential residual= 4.902E-22 exceeds tolvrs= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.424E-27; max= 11.777E-26
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.84602932E+02 eigvalue= 1.00593233E+02 local= -2.27962027E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00870834E+03 Hartree= 9.95008015E+01 xc= -5.23807715E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.04354168E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.55929902E+02 fr.nonlo= 0.00000000E+00 Ewald= 6.75381308E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1911386497E+02 Ha. Also 2DEtotal= 0.520114716662E+03 eV
(2DErelax= -5.0435416751E+02 Ha. 2DEnonrelax= 5.2346803247E+02 Ha)
( non-var. 2DEtotal : 1.9113864967E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0231194781364 -1.952E+02 6.323E-01 4.692E+03
ETOT 2 0.59614927632063 -1.427E+00 3.285E-03 1.846E+03
ETOT 3 -0.26714967288260 -8.633E-01 5.777E-03 3.930E+00
ETOT 4 -0.26821179880309 -1.062E-03 6.988E-06 1.185E+00
ETOT 5 -0.26862785106269 -4.161E-04 4.298E-06 6.932E-03
ETOT 6 -0.26863055266799 -2.702E-06 1.186E-08 2.304E-03
ETOT 7 -0.26863187126284 -1.319E-06 7.796E-09 9.896E-06
ETOT 8 -0.26863187306583 -1.803E-09 5.399E-12 3.771E-06
ETOT 9 -0.26863187403595 -9.701E-10 6.756E-12 9.056E-09
ETOT 10 -0.26863187403981 -3.865E-12 6.709E-15 3.628E-09
ETOT 11 -0.26863187404462 -4.803E-12 4.749E-15 5.721E-12
ETOT 12 -0.26863187404174 2.871E-12 6.810E-18 2.163E-12
ETOT 13 -0.26863187403853 3.212E-12 5.846E-18 2.916E-14
ETOT 14 -0.26863187404010 -1.563E-12 1.086E-19 2.270E-15
ETOT 15 -0.26863187404084 -7.390E-13 2.628E-22 8.084E-16
ETOT 16 -0.26863187404442 -3.581E-12 1.042E-21 9.827E-19
ETOT 17 -0.26863187404393 4.832E-13 3.709E-24 7.840E-20
ETOT 18 -0.26863187404334 5.969E-13 1.957E-26 1.034E-20
ETOT 19 -0.26863187404356 -2.274E-13 3.379E-27 4.068E-21
ETOT 20 -0.26863187404300 5.684E-13 5.611E-27 1.444E-23
At SCF step 20 vres2 = 1.44E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.998E-28; max= 56.106E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29350747E+02 eigvalue= 4.38791528E+01 local= -9.11205131E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.94977733E+02 Hartree= 3.84159777E+01 xc= -2.30364977E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97488866E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07269683E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.00494485E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2686318740E+00 Ha. Also 2DEtotal= -0.730984504162E+01 eV
(2DErelax= -1.9748886633E+02 Ha. 2DEnonrelax= 1.9722023446E+02 Ha)
( non-var. 2DEtotal : -2.6863187404E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0231194781198 -1.952E+02 6.323E-01 4.692E+03
ETOT 2 0.59614927630452 -1.427E+00 3.285E-03 1.846E+03
ETOT 3 -0.26714967289465 -8.633E-01 5.777E-03 3.930E+00
ETOT 4 -0.26821179882097 -1.062E-03 6.988E-06 1.185E+00
ETOT 5 -0.26862785108312 -4.161E-04 4.298E-06 6.932E-03
ETOT 6 -0.26863055268853 -2.702E-06 1.186E-08 2.304E-03
ETOT 7 -0.26863187128072 -1.319E-06 7.796E-09 9.896E-06
ETOT 8 -0.26863187308524 -1.805E-09 5.399E-12 3.771E-06
ETOT 9 -0.26863187405888 -9.736E-10 6.756E-12 9.056E-09
ETOT 10 -0.26863187406127 -2.387E-12 6.709E-15 3.628E-09
ETOT 11 -0.26863187406065 6.253E-13 4.749E-15 5.721E-12
ETOT 12 -0.26863187406110 -4.547E-13 6.810E-18 2.163E-12
ETOT 13 -0.26863187406229 -1.194E-12 5.846E-18 2.916E-14
ETOT 14 -0.26863187406198 3.126E-13 1.086E-19 2.270E-15
ETOT 15 -0.26863187406326 -1.279E-12 2.628E-22 8.084E-16
ETOT 16 -0.26863187406136 1.904E-12 1.042E-21 9.827E-19
ETOT 17 -0.26863187406073 6.253E-13 3.711E-24 7.840E-20
ETOT 18 -0.26863187406019 5.400E-13 1.861E-26 1.036E-20
ETOT 19 -0.26863187406036 -1.705E-13 3.371E-27 4.077E-21
ETOT 20 -0.26863187406030 5.684E-14 5.573E-27 1.363E-23
At SCF step 20 vres2 = 1.36E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.833E-28; max= 55.732E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29350747E+02 eigvalue= 4.38791528E+01 local= -9.11205131E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.94977733E+02 Hartree= 3.84159777E+01 xc= -2.30364977E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97488866E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07269683E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.00494485E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.2686318741E+00 Ha. Also 2DEtotal= -0.730984504209E+01 eV
(2DErelax= -1.9748886633E+02 Ha. 2DEnonrelax= 1.9722023446E+02 Ha)
( non-var. 2DEtotal : -2.6863187406E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS13_1WF7
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.0323681796145 -1.032E+00 1.403E-01 3.676E+03
ETOT 2 -2.3665107947925 -1.334E+00 6.357E-03 4.575E+02
ETOT 3 -2.5298445472938 -1.633E-01 1.805E-03 4.890E+00
ETOT 4 -2.5313334989315 -1.489E-03 3.070E-05 5.432E-02
ETOT 5 -2.5313558926619 -2.239E-05 3.947E-07 4.575E-03
ETOT 6 -2.5313637204194 -7.828E-06 4.162E-08 5.747E-05
ETOT 7 -2.5313637655218 -4.510E-08 2.638E-10 4.016E-05
ETOT 8 -2.5313637761090 -1.059E-08 1.506E-10 2.860E-08
ETOT 9 -2.5313637761177 -8.702E-12 6.220E-13 7.787E-09
ETOT 10 -2.5313637761186 -8.282E-13 9.445E-15 7.687E-11
ETOT 11 -2.5313637761186 -2.043E-14 3.410E-16 2.704E-12
ETOT 12 -2.5313637761186 -1.377E-14 1.172E-17 1.293E-13
ETOT 13 -2.5313637761186 3.642E-14 5.005E-19 3.809E-16
ETOT 14 -2.5313637761186 -8.882E-15 2.394E-22 1.086E-16
ETOT 15 -2.5313637761186 1.554E-14 7.758E-22 1.217E-18
ETOT 16 -2.5313637761186 -1.821E-14 8.491E-24 1.680E-20
ETOT 17 -2.5313637761186 2.665E-15 1.341E-25 4.089E-21
ETOT 18 -2.5313637761186 3.553E-15 9.257E-27 1.126E-21
ETOT 19 -2.5313637761186 6.661E-15 2.707E-27 2.391E-22
ETOT 20 -2.5313637761186 -7.994E-15 9.910E-28 1.168E-23
At SCF step 20 vres2 = 1.17E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.092E-29; max= 99.099E-29
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.79874547E+00 eigvalue= 2.43834333E+00 local= -5.39157022E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -5.06272755E+00 Hartree= 1.48702504E+00 xc= -8.01179839E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.53136378E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2531363776E+01 Ha. Also 2DEtotal= -0.688819114013E+02 eV
( non-var. 2DEtotal : -2.5313637761E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS13_1WF8
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.5712701153155 -3.571E+00 1.266E-02 4.662E+02
ETOT 2 -3.5995872150940 -2.832E-02 4.786E-05 2.092E+02
ETOT 3 -3.6169996925076 -1.741E-02 1.465E-04 8.400E-01
ETOT 4 -3.6173660447281 -3.664E-04 1.907E-06 6.075E-02
ETOT 5 -3.6173767115154 -1.067E-05 4.006E-08 1.232E-04
ETOT 6 -3.6173767162295 -4.714E-09 1.416E-11 2.105E-05
ETOT 7 -3.6173767168033 -5.738E-10 2.769E-12 6.556E-08
ETOT 8 -3.6173767168083 -4.953E-12 7.076E-14 2.302E-08
ETOT 9 -3.6173767168101 -1.802E-12 1.105E-14 1.213E-10
ETOT 10 -3.6173767168101 -8.438E-15 3.021E-17 2.477E-11
ETOT 11 -3.6173767168101 3.997E-15 3.887E-18 2.904E-14
ETOT 12 -3.6173767168101 1.776E-15 1.334E-21 4.390E-15
ETOT 13 -3.6173767168101 0.000E+00 2.142E-21 5.433E-18
ETOT 14 -3.6173767168101 4.441E-16 1.129E-24 3.869E-19
ETOT 15 -3.6173767168101 0.000E+00 1.332E-25 1.467E-19
ETOT 16 -3.6173767168101 1.332E-15 5.335E-26 3.672E-23
At SCF step 16 vres2 = 3.67E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.350E-27; max= 53.352E-27
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.30267161E+00 eigvalue= 2.27847883E+00 local= -1.14730531E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -7.23475343E+00 Hartree= 6.64965722E-01 xc= -4.81434140E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.61737672E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3617376717E+01 Ha. Also 2DEtotal= -0.984338264073E+02 eV
( non-var. 2DEtotal : -3.6173767168E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS13_1WF9
--- !BeginCycle
iteration_state: {dtset: 14, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.5712701152635 -3.571E+00 1.266E-02 4.662E+02
ETOT 2 -3.5995872150415 -2.832E-02 4.786E-05 2.092E+02
ETOT 3 -3.6169996924547 -1.741E-02 1.465E-04 8.400E-01
ETOT 4 -3.6173660446753 -3.664E-04 1.907E-06 6.075E-02
ETOT 5 -3.6173767114626 -1.067E-05 4.006E-08 1.232E-04
ETOT 6 -3.6173767161766 -4.714E-09 1.416E-11 2.105E-05
ETOT 7 -3.6173767167504 -5.738E-10 2.769E-12 6.556E-08
ETOT 8 -3.6173767167554 -4.958E-12 7.076E-14 2.302E-08
ETOT 9 -3.6173767167572 -1.810E-12 1.105E-14 1.213E-10
ETOT 10 -3.6173767167572 2.665E-15 3.021E-17 2.477E-11
ETOT 11 -3.6173767167572 1.332E-15 3.887E-18 2.904E-14
ETOT 12 -3.6173767167572 1.332E-15 1.334E-21 4.390E-15
ETOT 13 -3.6173767167572 -2.220E-15 2.142E-21 5.433E-18
ETOT 14 -3.6173767167572 -5.329E-15 1.129E-24 3.869E-19
ETOT 15 -3.6173767167572 -1.332E-15 1.332E-25 1.467E-19
ETOT 16 -3.6173767167572 -1.332E-15 5.334E-26 3.667E-23
At SCF step 16 vres2 = 3.67E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS13_1WF7
-open ddk wf file :t67o_DS13_1WF8
-open ddk wf file :t67o_DS13_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.349E-27; max= 53.336E-27
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.30267161E+00 eigvalue= 2.27847883E+00 local= -1.14730531E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -7.23475343E+00 Hartree= 6.64965722E-01 xc= -4.81434140E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.61737672E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3617376717E+01 Ha. Also 2DEtotal= -0.984338264059E+02 eV
( non-var. 2DEtotal : -3.6173767168E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 1.001474 0.000000
1 2 -0.000000 0.000000
1 3 -0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.589536 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.589536 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 1.127425E-09 -3.438236E-13 -3.499004E-13
1 2 1.553531E-13 -1.791861E-09 -4.791612E-13
1 3 6.092606E-14 -4.790247E-13 -1.791864E-09
2 1 -1.127425E-09 3.438236E-13 3.499004E-13
2 2 -1.553531E-13 1.791861E-09 4.791612E-13
2 3 -6.092606E-14 4.790247E-13 1.791864E-09
Now, the imaginary part of the dynamical matrix is zeroed
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 19.1138641272 0.0000000000
1 1 2 1 0.0000000001 0.0000000000
1 1 3 1 0.0000000001 0.0000000000
1 1 1 2 -19.1135488150 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 4 -9.4201482121 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 0.0000000001 0.0000000000
2 1 2 1 -0.2686321877 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.2843944702 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -10.7142883751 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 0.0000000001 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.2686321878 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.2843944702 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -10.7142883750 0.0000000000
1 2 1 1 -19.1135488150 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 19.1138649669 0.0000000000
1 2 2 2 -0.0000000001 0.0000000000
1 2 3 2 -0.0000000001 0.0000000000
1 2 1 4 -9.4201482263 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 0.2843944702 -0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000001 0.0000000000
2 2 2 2 -0.2686318740 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -10.7142883525 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 0.2843944702 -0.0000000000
3 2 1 2 -0.0000000001 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -0.2686318741 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -10.7142883525 0.0000000000
1 4 1 1 -9.4201482121 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -9.4201482263 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -2.5313637761 0.0000000000
1 4 2 4 -0.0000000000 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -10.7142883751 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -10.7142883525 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 -3.6173767168 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 -10.7142883750 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -10.7142883525 0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 -3.6173767168 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.2986492002 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.2986492002 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 -0.0113757788 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0113757788 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.0113757788 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.0113757788 0.0000000000
1 2 1 1 -0.2986492002 0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.2986492002 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0113757788 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 -0.0113757788 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 0.0113757788 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -0.0113757788 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 1.2578425969 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 1.1439308464 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 -0.0000000000
3 4 3 4 1.1439308464 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 0.0000000011 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -0.0000000011 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 -0.0000000018 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000018 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 3 4 -0.0000000018 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000018 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 0.0000000011 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.0000000018 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 -0.0000000018 0.0000000000
1 4 1 2 -0.0000000011 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 0.0000000018 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000018 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.765852E-03 -1.765852E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.047830E-03
Phonon frequencies in cm-1 :
- -3.875597E+02 -3.875597E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 1.985769E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.765852E-03 -1.765852E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.047830E-03
Phonon frequencies in cm-1 :
- -3.875597E+02 -3.875597E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 1.985769E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-1.765852E-03 -1.765852E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.047830E-03
Phonon frequencies in cm-1 :
- -3.875597E+02 -3.875597E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 1.985769E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-1.765852E-03 -1.765852E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.047830E-03
Phonon frequencies in cm-1 :
- -3.875597E+02 -3.875597E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 1.985769E+03
================================================================================
== DATASET 15 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 15, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 5, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
mkfilename : get1wf/=0, take file _1WF from output of DATASET 14.
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
mkfilename : get1den/=0, take file _DEN from output of DATASET 14.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
The list of irreducible elements of the Raman and non-linear
optical susceptibility tensors is:
i1pert i1dir i2pert i2dir i3pert i3dir
1) 1 1 4 1 4 1
2) 4 1 1 1 4 1
3) 4 1 4 1 4 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS12_WFK
getshell : finite difference formula of Marzari and Vanderbilt
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)
number of first neighbours : 2
weight : 3200.0000000
number of second neighbours : 4
weight : 12.5000000
-inwffil : will read wavefunctions from disk file t67o_DS14_1WF1
-inwffil : will read wavefunctions from disk file t67o_DS14_1WF10
Decomposition of the third-order energy for the set of perturbations
j1 : displacement of atom 1 along direction 1
j3 : homogeneous electric field along direction 1
j2 : homogeneous electric field along direction 1
real part imaginary part
xc -0.2970133478 0.0000000000
ddk 3.3225685928 0.0000000000
dft -0.3689786830 0.0000000000
-inwffil : will read wavefunctions from disk file t67o_DS14_1WF10
-inwffil : will read wavefunctions from disk file t67o_DS14_1WF10
Decomposition of the third-order energy for the set of perturbations
j1 : homogeneous electric field along direction 1
j3 : homogeneous electric field along direction 1
j2 : displacement of atom 1 along direction 1
real part imaginary part
xc -0.2970133478 0.0000000000
dft 5.9827093587 0.0000000000
Decomposition of the third-order energy for the set of perturbations
j1 : homogeneous electric field along direction 1
j3 : homogeneous electric field along direction 1
j2 : homogeneous electric field along direction 1
real part imaginary part
xc -0.0000000006 0.0000000000
ddk -0.0000000073 0.0000000000
dft 0.0000000028 0.0000000000
--- Third order energy calculation completed ---
Matrix of third-order derivatives (reduced coordinates)
before computing the permutations of the perturbations
j1 j2 j3 matrix element
dir pert dir pert dir pert real part imaginary part
1 1 1 4 1 4 2.6565765621 0.0000000000
1 4 1 1 1 4 5.6856960109 0.0000000000
1 4 1 4 1 1 2.6565765621 0.0000000000
1 4 1 4 1 4 -0.0000000051 0.0000000000
Non-linear optical susceptibility tensor d (pm/V)
in cartesian coordinates
i1dir i2dir i3dir d
1 1 1 0.000000002
1 1 2 -0.000000000
1 1 3 -0.000000000
1 2 1 -0.000000000
1 2 2 -0.000000000
1 2 3 -0.000000000
1 3 1 -0.000000000
1 3 2 -0.000000000
1 3 3 -0.000000000
2 1 1 -0.000000000
2 1 2 -0.000000000
2 1 3 -0.000000000
2 2 1 -0.000000000
2 2 2 -0.000000000
2 2 3 -0.000000000
2 3 1 -0.000000000
2 3 2 -0.000000000
2 3 3 -0.000000000
3 1 1 -0.000000000
3 1 2 -0.000000000
3 1 3 -0.000000000
3 2 1 -0.000000000
3 2 2 -0.000000000
3 2 3 -0.000000000
3 3 1 -0.000000000
3 3 2 -0.000000000
3 3 3 -0.000000000
dfptnl_doutput: WARNING -
matrix of third-order energies incomplete,
non-linear optical coefficients may be wrong, check input variables rfatpol and rfdir.
First-order change in the electronic dielectric
susceptibility tensor (Bohr^-1)
induced by an atomic displacement
atom displacement
1 1 -0.022288328 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
1 2 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
1 3 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 1 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 2 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 3 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
dfptnl_doutput: WARNING -
matrix of third-order energies incomplete,
changes in the dielectric susceptibility may be wrong, check input variables rfatpol and rfdir.
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 783.200 783.149
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -4.7699052122550 -4.770E+00 8.037E-03 2.648E+02
ETOT 2 -4.7854622326915 -1.556E-02 5.103E-08 1.031E+02
ETOT 3 -4.7933897809318 -7.928E-03 8.294E-05 2.602E-01
ETOT 4 -4.7934240565287 -3.428E-05 8.665E-08 1.092E-01
ETOT 5 -4.7934494384487 -2.538E-05 3.075E-07 9.925E-04
ETOT 6 -4.7934496006232 -1.622E-07 1.481E-09 2.518E-04
ETOT 7 -4.7934496388335 -3.821E-08 2.050E-09 5.885E-06
ETOT 8 -4.7934496395794 -7.459E-10 7.399E-11 2.897E-06
ETOT 9 -4.7934496400049 -4.255E-10 4.561E-10 1.159E-06
ETOT 10 -4.7934496402003 -1.954E-10 2.830E-11 2.873E-07
ETOT 11 -4.7934496402627 -6.241E-11 3.566E-11 6.083E-09
ETOT 12 -4.7934496402640 -1.318E-12 7.132E-13 1.728E-10
ETOT 13 -4.7934496402641 -7.105E-14 1.941E-14 3.428E-12
ETOT 14 -4.7934496402641 2.842E-14 3.678E-16 1.187E-13
At SCF step 14, etot is converged :
for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.97887053E-04 sigma(3 2)= 9.40556649E-15
sigma(2 2)= -1.70022630E-04 sigma(3 1)= 1.63305093E-15
sigma(3 3)= -1.70022632E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 8.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+02
convergence: {deltae: 2.842E-14, res2: 1.187E-13, residm: 3.678E-16, diffor: null, }
etotal : -4.79344964E+00
entropy : 0.00000000E+00
fermie : -4.70190909E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.97887053E-04, 0.00000000E+00, 1.63305093E-15, ]
- [ 0.00000000E+00, -1.70022630E-04, 9.40556649E-15, ]
- [ 1.63305093E-15, 9.40556649E-15, -1.70022632E-04, ]
pressure_GPa: 4.1345E-01
xred :
- [ -1.2375E-01, 0.0000E+00, 0.0000E+00, He]
- [ 1.2500E-01, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -4.78094594E-02, -1.77766878E-12, -4.79463900E-12, ]
- [ 4.78094594E-02, 1.77766878E-12, 4.79463900E-12, ]
force_length_stats: {min: 4.78094594E-02, max: 4.78094594E-02, mean: 4.78094594E-02, }
...
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 2.00000 1.324406 0.724480 2.048886 0.599926
2 2.00000 1.331862 0.728255 2.060117 0.603607
---------------------------------------------------------------------
Sum: 2.656268 1.452736 4.109004 1.203533
Total magnetization (from the atomic spheres): 1.203533
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.282E-17; max= 36.779E-17
reduced coordinates (array xred) for 2 atoms
-0.123750000000 0.000000000000 0.000000000000
0.125000000000 0.000000000000 0.000000000000
rms dE/dt= 2.2082E-01; max dE/dt= 3.8248E-01; dE/dt below (all hartree)
1 0.382475892207 0.000000000002 0.000000000017
2 -0.382475458065 -0.000000000016 -0.000000000031
cartesian coordinates (angstrom) at end:
1 -0.52388543650410 0.00000000000000 0.00000000000000
2 0.52917720859000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.04780945939201 -0.00000000000178 -0.00000000000479
2 0.04780945939201 0.00000000000178 0.00000000000479
frms,max,avg= 2.7602804E-02 4.7809459E-02 -2.713E-08 1.455E-12 1.354E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -2.45846104204208 -0.00000000009141 -0.00000000024655
2 2.45846104204208 0.00000000009141 0.00000000024655
frms,max,avg= 1.4193931E+00 2.4584610E+00 -1.395E-06 7.481E-11 6.965E-11 e/A
length scales= 8.000000000000 5.000000000000 5.000000000000 bohr
= 4.233417668720 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t67o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.47019 Average Vxc (hartree)= -0.14368
Eigenvalues (hartree) for nkpt= 5 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.84850 -0.47019
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 5 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.75116
prteigrs : prtvol=0 or 1, do not print more k-points.
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 4.01066085656469E+00
hartree : 1.59022434261689E+00
xc : -1.46333929489207E+00
Ewald energy : -1.58784060306204E+00
psp_core : 5.02654824574367E-07
local_psp : -7.34315544414638E+00
non_local_psp : 0.00000000000000E+00
total_energy : -4.79344964026408E+00
total_energy_eV : -1.30436398174805E+02
band_energy : -2.07099534794961E+00
monopole_correction : 2.22440061134641E-01
monopole_correction_eV: 6.05290188937659E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.97887053E-04 sigma(3 2)= 9.40556649E-15
sigma(2 2)= -1.70022630E-04 sigma(3 1)= 1.63305093E-15
sigma(3 3)= -1.70022632E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.1345E-01 GPa]
- sigma(1 1)= 8.76413819E+00 sigma(3 2)= 2.76721273E-10
- sigma(2 2)= -5.00223763E+00 sigma(3 1)= 4.80460091E-11
- sigma(3 3)= -5.00223769E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS21_WFK
================================================================================
prteigrs : about to open file t67o_DS22_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.05000 0.50000 0.50000), residuals and eigenvalues=
4.25E-23 7.23E-24
-8.4850E-01 -4.7019E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.05000 0.50000 0.50000), residuals and eigenvalues=
5.66E-23
-7.5116E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 8.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.041E-23, diffor: 0.000E+00, }
etotal : -4.79344964E+00
entropy : 0.00000000E+00
fermie : -4.70190909E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.2375E-01, 0.0000E+00, 0.0000E+00, He]
- [ 1.2500E-01, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
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 2.00000 1.324406 0.724480 2.048886 0.599926
2 2.00000 1.331862 0.728255 2.060117 0.603607
---------------------------------------------------------------------
Sum: 2.656268 1.452736 4.109004 1.203533
Total magnetization (from the atomic spheres): 1.203533
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.427E-24; max= 90.409E-24
reduced coordinates (array xred) for 2 atoms
-0.123750000000 0.000000000000 0.000000000000
0.125000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.52388543650410 0.00000000000000 0.00000000000000
2 0.52917720859000 0.00000000000000 0.00000000000000
length scales= 8.000000000000 5.000000000000 5.000000000000 bohr
= 4.233417668720 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t67o_DS22_EIG
Eigenvalues (hartree) for nkpt= 5 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.84850 -0.47019
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 5 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.75116
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -4.8319191434296 -4.832E+00 2.248E-01 0.000E+00
ETOT 2 -4.8337054439095 -1.786E-03 3.711E-05 0.000E+00
ETOT 3 -4.8337121779959 -6.734E-06 1.771E-06 0.000E+00
ETOT 4 -4.8337121887352 -1.074E-08 2.900E-10 0.000E+00
ETOT 5 -4.8337121887687 -3.347E-11 1.712E-11 0.000E+00
ETOT 6 -4.8337121887688 -1.288E-13 4.084E-15 0.000E+00
ETOT 7 -4.8337121887688 7.994E-15 2.091E-16 0.000E+00
ETOT 8 -4.8337121887688 8.882E-16 6.246E-20 0.000E+00
ETOT 9 -4.8337121887688 -2.665E-15 2.950E-21 0.000E+00
ETOT 10 -4.8337121887688 0.000E+00 7.986E-23 0.000E+00
At SCF step 10 max residual= 7.99E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.465E-24; max= 79.861E-24
dfpt_looppert : ek2= 3.7011016504E+00
f-sum rule ratio= 2.6120396819E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00696 -0.01678
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00586
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.38600103E+00 eigvalue= 1.45073211E+00 local= -3.00302095E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -9.66742438E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 1.02029496E-14
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.83371219E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4833712189E+01 Ha. Also 2DEtotal= -0.131531997837E+03 eV
( non-var. 2DEtotal : -4.8337121888E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -12.397467278746 -1.240E+01 9.015E-02 0.000E+00
ETOT 2 -12.398716693543 -1.249E-03 5.464E-05 0.000E+00
ETOT 3 -12.398717069761 -3.762E-07 1.187E-08 0.000E+00
ETOT 4 -12.398717069972 -2.106E-10 7.542E-12 0.000E+00
ETOT 5 -12.398717069972 -1.439E-13 4.527E-15 0.000E+00
ETOT 6 -12.398717069972 2.132E-14 3.359E-18 0.000E+00
ETOT 7 -12.398717069972 5.329E-15 2.499E-21 0.000E+00
ETOT 8 -12.398717069972 0.000E+00 8.030E-23 0.000E+00
At SCF step 8 max residual= 8.03E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.640E-24; max= 80.296E-24
dfpt_looppert : ek2= 9.4748202250E+00
f-sum rule ratio= 2.6171931025E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21402432E+01 eigvalue= 3.04807477E+00 local= -2.78960090E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.47974341E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 1.22568622E-14
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.23987171E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1239871707E+02 Ha. Also 2DEtotal= -0.337386249563E+03 eV
( non-var. 2DEtotal : -1.2398717070E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -12.397467275299 -1.240E+01 9.015E-02 0.000E+00
ETOT 2 -12.398716690096 -1.249E-03 5.464E-05 0.000E+00
ETOT 3 -12.398717066314 -3.762E-07 1.187E-08 0.000E+00
ETOT 4 -12.398717066525 -2.106E-10 7.542E-12 0.000E+00
ETOT 5 -12.398717066525 -1.226E-13 4.527E-15 0.000E+00
ETOT 6 -12.398717066525 -1.776E-14 3.359E-18 0.000E+00
ETOT 7 -12.398717066525 1.776E-14 2.499E-21 0.000E+00
ETOT 8 -12.398717066525 -7.105E-15 8.030E-23 0.000E+00
At SCF step 8 max residual= 8.03E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.640E-24; max= 80.298E-24
dfpt_looppert : ek2= 9.4748202250E+00
f-sum rule ratio= 2.6171931017E+00 (note : ecutsm/=0)
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 2, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives (hartree) for nkpt= 5 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 1, wtk= 0.20000, kpt= 0.0500 0.5000 0.5000 (reduced coord)
0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21402432E+01 eigvalue= 3.04807477E+00 local= -2.78960090E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.47974341E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 4.08562073E-15
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.23987171E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1239871707E+02 Ha. Also 2DEtotal= -0.337386249469E+03 eV
( non-var. 2DEtotal : -1.2398717067E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.7198120654 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 0.4730211215 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 0.4730211215 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
mkfilename : getddk/=0, take file _1WF from output of DATASET 23.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
7) idir= 1 ipert= 4
8) idir= 2 ipert= 4
9) idir= 3 ipert= 4
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 39.242445219564 -4.850E+02 2.056E+00 6.633E+04
ETOT 2 24.803713488005 -1.444E+01 2.047E-01 1.744E+04
ETOT 3 20.182833087370 -4.621E+00 1.806E-01 8.081E+02
ETOT 4 19.995509443592 -1.873E-01 1.476E-02 3.748E+02
ETOT 5 19.826859744830 -1.686E-01 1.697E-03 4.979E+00
ETOT 6 19.825792169838 -1.068E-03 8.649E-05 8.182E-01
ETOT 7 19.825543842285 -2.483E-04 1.592E-06 5.515E-02
ETOT 8 19.825528341791 -1.550E-05 7.127E-08 1.016E-03
ETOT 9 19.825528080161 -2.616E-07 4.154E-09 3.271E-05
ETOT 10 19.825528051828 -2.833E-08 3.149E-10 3.325E-07
ETOT 11 19.825528051689 -1.388E-10 5.228E-12 4.966E-08
ETOT 12 19.825528051648 -4.104E-11 2.429E-13 9.561E-10
ETOT 13 19.825528051656 8.299E-12 5.442E-16 2.253E-10
ETOT 14 19.825528051652 -4.206E-12 4.307E-16 5.259E-12
ETOT 15 19.825528051640 -1.216E-11 3.758E-17 2.359E-13
ETOT 16 19.825528051638 -1.648E-12 6.595E-19 2.938E-14
ETOT 17 19.825528051626 -1.194E-11 4.059E-19 2.370E-14
ETOT 18 19.825528051630 3.411E-12 1.865E-19 2.749E-15
ETOT 19 19.825528051638 8.015E-12 6.036E-20 1.583E-15
ETOT 20 19.825528051637 -7.958E-13 1.926E-21 1.260E-16
ETOT 21 19.825528051637 -2.842E-13 1.203E-21 7.970E-18
ETOT 22 19.825528051636 -2.274E-13 3.606E-23 2.025E-18
ETOT 23 19.825528051636 -5.116E-13 2.206E-23 8.900E-20
ETOT 24 19.825528051634 -2.103E-12 2.018E-25 1.970E-20
ETOT 25 19.825528051636 1.762E-12 1.826E-25 1.499E-21
ETOT 26 19.825528051635 -5.116E-13 2.744E-27 5.144E-22
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
scprqt: WARNING -
nstep= 26 was not enough SCF cycles to converge;
potential residual= 5.144E-22 exceeds tolvrs= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.185E-28; max= 27.436E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.84710048E+02 eigvalue= 1.00639595E+02 local= -2.28085301E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00883320E+03 Hartree= 9.94595142E+01 xc= -5.23072548E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.04416602E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.55780545E+02 fr.nonlo= 0.00000000E+00 Ewald= 6.84615846E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1982552805E+02 Ha. Also 2DEtotal= 0.539480054040E+03 eV
(2DErelax= -5.0441660181E+02 Ha. 2DEnonrelax= 5.2424212987E+02 Ha)
( non-var. 2DEtotal : 1.9825528052E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9920386402024 -1.953E+02 6.362E-01 4.711E+03
ETOT 2 0.55589568096244 -1.436E+00 3.315E-03 1.853E+03
ETOT 3 -0.31173340847309 -8.676E-01 5.823E-03 3.969E+00
ETOT 4 -0.31280748786941 -1.074E-03 7.099E-06 1.196E+00
ETOT 5 -0.31322793536259 -4.204E-04 4.362E-06 6.945E-03
ETOT 6 -0.31323065086499 -2.716E-06 1.197E-08 2.310E-03
ETOT 7 -0.31323198020280 -1.329E-06 7.895E-09 9.898E-06
ETOT 8 -0.31323198203273 -1.830E-09 5.492E-12 3.802E-06
ETOT 9 -0.31323198301021 -9.775E-10 6.807E-12 9.040E-09
ETOT 10 -0.31323198301058 -3.695E-13 6.896E-15 3.642E-09
ETOT 11 -0.31323198301729 -6.708E-12 4.820E-15 5.825E-12
ETOT 12 -0.31323198301348 3.809E-12 7.149E-18 2.212E-12
ETOT 13 -0.31323198301550 -2.018E-12 6.147E-18 2.970E-14
ETOT 14 -0.31323198301726 -1.762E-12 1.091E-19 2.236E-15
ETOT 15 -0.31323198301737 -1.137E-13 2.784E-22 7.965E-16
ETOT 16 -0.31323198301993 -2.558E-12 1.042E-21 8.583E-19
ETOT 17 -0.31323198301968 2.558E-13 2.954E-24 7.855E-20
ETOT 18 -0.31323198301945 2.274E-13 1.425E-26 1.506E-20
ETOT 19 -0.31323198301985 -3.979E-13 3.331E-27 6.274E-21
ETOT 20 -0.31323198301973 1.137E-13 7.881E-27 4.758E-23
At SCF step 20 vres2 = 4.76E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.200E-28; max= 78.805E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29572105E+02 eigvalue= 4.39644567E+01 local= -9.13058633E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.95289921E+02 Hartree= 3.84724456E+01 xc= -2.30581832E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97644960E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07561539E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.02298106E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.3132319830E+00 Ha. Also 2DEtotal= -0.852347572718E+01 eV
(2DErelax= -1.9764496043E+02 Ha. 2DEnonrelax= 1.9733172845E+02 Ha)
( non-var. 2DEtotal : -3.1323198302E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9920386401905 -1.953E+02 6.362E-01 4.711E+03
ETOT 2 0.55589568094186 -1.436E+00 3.315E-03 1.853E+03
ETOT 3 -0.31173340848218 -8.676E-01 5.823E-03 3.969E+00
ETOT 4 -0.31280748788407 -1.074E-03 7.099E-06 1.196E+00
ETOT 5 -0.31322793537069 -4.204E-04 4.362E-06 6.945E-03
ETOT 6 -0.31323065088583 -2.716E-06 1.197E-08 2.310E-03
ETOT 7 -0.31323198021602 -1.329E-06 7.895E-09 9.898E-06
ETOT 8 -0.31323198204808 -1.832E-09 5.492E-12 3.802E-06
ETOT 9 -0.31323198302567 -9.776E-10 6.807E-12 9.040E-09
ETOT 10 -0.31323198303051 -4.832E-12 6.896E-15 3.642E-09
ETOT 11 -0.31323198303281 -2.302E-12 4.820E-15 5.825E-12
ETOT 12 -0.31323198303207 7.390E-13 7.149E-18 2.212E-12
ETOT 13 -0.31323198303102 1.052E-12 6.147E-18 2.970E-14
ETOT 14 -0.31323198303045 5.684E-13 1.091E-19 2.236E-15
ETOT 15 -0.31323198303059 -1.421E-13 2.784E-22 7.965E-16
ETOT 16 -0.31323198303235 -1.762E-12 1.042E-21 8.581E-19
ETOT 17 -0.31323198303181 5.400E-13 2.949E-24 7.856E-20
ETOT 18 -0.31323198303170 1.137E-13 1.438E-26 1.506E-20
ETOT 19 -0.31323198303170 0.000E+00 3.391E-27 6.280E-21
ETOT 20 -0.31323198303232 -6.253E-13 8.098E-27 5.929E-23
At SCF step 20 vres2 = 5.93E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.151E-28; max= 80.982E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29572105E+02 eigvalue= 4.39644567E+01 local= -9.13058633E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.95289921E+02 Hartree= 3.84724456E+01 xc= -2.30581832E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97644960E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07561539E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.02298106E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.3132319830E+00 Ha. Also 2DEtotal= -0.852347572752E+01 eV
(2DErelax= -1.9764496043E+02 Ha. 2DEnonrelax= 1.9733172845E+02 Ha)
( non-var. 2DEtotal : -3.1323198303E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 39.242385110648 -4.850E+02 2.056E+00 6.633E+04
ETOT 2 24.803651173023 -1.444E+01 2.047E-01 1.743E+04
ETOT 3 20.182765208131 -4.621E+00 1.806E-01 8.081E+02
ETOT 4 19.995442089804 -1.873E-01 1.476E-02 3.748E+02
ETOT 5 19.826796907849 -1.686E-01 1.697E-03 4.979E+00
ETOT 6 19.825729074950 -1.068E-03 8.651E-05 8.183E-01
ETOT 7 19.825480717584 -2.484E-04 1.592E-06 5.515E-02
ETOT 8 19.825465217412 -1.550E-05 7.126E-08 1.017E-03
ETOT 9 19.825464955461 -2.620E-07 4.160E-09 3.273E-05
ETOT 10 19.825464927116 -2.835E-08 3.149E-10 3.318E-07
ETOT 11 19.825464926971 -1.447E-10 5.224E-12 4.961E-08
ETOT 12 19.825464926945 -2.632E-11 2.428E-13 9.553E-10
ETOT 13 19.825464926944 -2.842E-13 5.443E-16 2.252E-10
ETOT 14 19.825464926945 7.390E-13 4.302E-16 5.263E-12
ETOT 15 19.825464926934 -1.074E-11 3.756E-17 2.359E-13
ETOT 16 19.825464926945 1.057E-11 6.739E-19 2.917E-14
ETOT 17 19.825464926946 7.958E-13 4.078E-19 2.399E-14
ETOT 18 19.825464926942 -3.922E-12 1.862E-19 2.733E-15
ETOT 19 19.825464926936 -5.684E-12 6.070E-20 1.594E-15
ETOT 20 19.825464926944 7.617E-12 2.003E-21 1.264E-16
ETOT 21 19.825464926946 2.672E-12 1.207E-21 7.945E-18
ETOT 22 19.825464926948 1.705E-12 3.596E-23 2.021E-18
ETOT 23 19.825464926948 2.842E-13 2.206E-23 8.754E-20
ETOT 24 19.825464926947 -1.592E-12 1.950E-25 1.955E-20
ETOT 25 19.825464926947 5.684E-13 1.821E-25 1.392E-21
ETOT 26 19.825464926948 1.705E-13 2.515E-27 4.761E-22
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
scprqt: WARNING -
nstep= 26 was not enough SCF cycles to converge;
potential residual= 4.761E-22 exceeds tolvrs= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.392E-28; max= 25.148E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.84710184E+02 eigvalue= 1.00639603E+02 local= -2.28085351E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00883331E+03 Hartree= 9.94595276E+01 xc= -5.23073081E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.04416655E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.55780536E+02 fr.nonlo= 0.00000000E+00 Ewald= 6.84615846E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1982546493E+02 Ha. Also 2DEtotal= 0.539478336330E+03 eV
(2DErelax= -5.0441665539E+02 Ha. 2DEnonrelax= 5.2424212032E+02 Ha)
( non-var. 2DEtotal : 1.9825464927E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9920395197547 -1.953E+02 6.362E-01 4.711E+03
ETOT 2 0.55589647880785 -1.436E+00 3.315E-03 1.853E+03
ETOT 3 -0.31173259586049 -8.676E-01 5.823E-03 3.969E+00
ETOT 4 -0.31280677871501 -1.074E-03 7.099E-06 1.195E+00
ETOT 5 -0.31322713392740 -4.204E-04 4.361E-06 6.945E-03
ETOT 6 -0.31322984953053 -2.716E-06 1.197E-08 2.310E-03
ETOT 7 -0.31323117867566 -1.329E-06 7.893E-09 9.897E-06
ETOT 8 -0.31323118050352 -1.828E-09 5.487E-12 3.802E-06
ETOT 9 -0.31323118148882 -9.853E-10 6.807E-12 9.041E-09
ETOT 10 -0.31323118148038 8.441E-12 6.892E-15 3.642E-09
ETOT 11 -0.31323118148330 -2.927E-12 4.819E-15 5.825E-12
ETOT 12 -0.31323118147924 4.064E-12 7.156E-18 2.212E-12
ETOT 13 -0.31323118148728 -8.043E-12 6.142E-18 2.981E-14
ETOT 14 -0.31323118148731 -2.842E-14 1.094E-19 2.238E-15
ETOT 15 -0.31323118148532 1.990E-12 2.789E-22 7.980E-16
ETOT 16 -0.31323118149021 -4.889E-12 1.041E-21 8.635E-19
ETOT 17 -0.31323118148947 7.390E-13 2.985E-24 7.867E-20
ETOT 18 -0.31323118148939 8.527E-14 1.417E-26 1.503E-20
ETOT 19 -0.31323118148913 2.558E-13 3.279E-27 6.257E-21
ETOT 20 -0.31323118148953 -3.979E-13 7.834E-27 4.470E-23
At SCF step 20 vres2 = 4.47E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.963E-28; max= 78.339E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29572104E+02 eigvalue= 4.39644572E+01 local= -9.13058626E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.95289920E+02 Hartree= 3.84724456E+01 xc= -2.30581838E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97644960E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07561540E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.02298106E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.3132311815E+00 Ha. Also 2DEtotal= -0.852345391643E+01 eV
(2DErelax= -1.9764496016E+02 Ha. 2DEnonrelax= 1.9733172898E+02 Ha)
( non-var. 2DEtotal : -3.1323118149E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9920395197408 -1.953E+02 6.362E-01 4.711E+03
ETOT 2 0.55589647879165 -1.436E+00 3.315E-03 1.853E+03
ETOT 3 -0.31173259587803 -8.676E-01 5.823E-03 3.969E+00
ETOT 4 -0.31280677873397 -1.074E-03 7.099E-06 1.195E+00
ETOT 5 -0.31322713393604 -4.204E-04 4.361E-06 6.945E-03
ETOT 6 -0.31322984954787 -2.716E-06 1.197E-08 2.310E-03
ETOT 7 -0.31323117868951 -1.329E-06 7.893E-09 9.897E-06
ETOT 8 -0.31323118051881 -1.829E-09 5.487E-12 3.802E-06
ETOT 9 -0.31323118149919 -9.804E-10 6.807E-12 9.041E-09
ETOT 10 -0.31323118149973 -5.400E-13 6.892E-15 3.642E-09
ETOT 11 -0.31323118150203 -2.302E-12 4.819E-15 5.825E-12
ETOT 12 -0.31323118150195 8.527E-14 7.156E-18 2.212E-12
ETOT 13 -0.31323118149945 2.501E-12 6.142E-18 2.981E-14
ETOT 14 -0.31323118149953 -8.527E-14 1.094E-19 2.238E-15
ETOT 15 -0.31323118150010 -5.684E-13 2.789E-22 7.980E-16
ETOT 16 -0.31323118149979 3.126E-13 1.041E-21 8.636E-19
ETOT 17 -0.31323118149979 0.000E+00 2.987E-24 7.866E-20
ETOT 18 -0.31323118149919 5.969E-13 1.426E-26 1.506E-20
ETOT 19 -0.31323118149928 -8.527E-14 3.313E-27 6.273E-21
ETOT 20 -0.31323118149987 -5.969E-13 7.915E-27 4.788E-23
At SCF step 20 vres2 = 4.79E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.413E-28; max= 79.149E-28
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29572104E+02 eigvalue= 4.39644572E+01 local= -9.13058626E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.95289920E+02 Hartree= 3.84724456E+01 xc= -2.30581838E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.97644960E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.07561540E+02 fr.nonlo= 0.00000000E+00 Ewald= -1.02298106E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.3132311815E+00 Ha. Also 2DEtotal= -0.852345391671E+01 eV
(2DErelax= -1.9764496016E+02 Ha. 2DEnonrelax= 1.9733172898E+02 Ha)
( non-var. 2DEtotal : -3.1323118150E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS23_1WF7
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.0650498112224 -1.065E+00 1.361E-01 3.542E+03
ETOT 2 -2.3422818476415 -1.277E+00 6.001E-03 4.517E+02
ETOT 3 -2.5033647018206 -1.611E-01 1.777E-03 4.803E+00
ETOT 4 -2.5048212654642 -1.457E-03 2.974E-05 5.315E-02
ETOT 5 -2.5048432293438 -2.196E-05 3.804E-07 4.477E-03
ETOT 6 -2.5048508735332 -7.644E-06 4.091E-08 5.660E-05
ETOT 7 -2.5048509172758 -4.374E-08 2.537E-10 3.863E-05
ETOT 8 -2.5048509276110 -1.034E-08 1.420E-10 2.758E-08
ETOT 9 -2.5048509276192 -8.246E-12 5.881E-13 7.725E-09
ETOT 10 -2.5048509276200 -7.963E-13 9.403E-15 7.565E-11
ETOT 11 -2.5048509276201 -5.729E-14 3.229E-16 2.845E-12
ETOT 12 -2.5048509276200 3.908E-14 1.112E-17 1.098E-13
ETOT 13 -2.5048509276200 -5.773E-15 4.144E-19 3.657E-16
ETOT 14 -2.5048509276200 1.776E-15 1.961E-22 1.043E-16
ETOT 15 -2.5048509276200 1.776E-14 7.146E-22 1.076E-18
ETOT 16 -2.5048509276200 -4.441E-15 6.711E-24 1.694E-20
ETOT 17 -2.5048509276200 -6.661E-15 1.148E-25 4.063E-21
ETOT 18 -2.5048509276200 0.000E+00 8.704E-27 1.295E-21
ETOT 19 -2.5048509276200 6.661E-15 1.721E-27 2.342E-22
ETOT 20 -2.5048509276200 4.885E-15 8.108E-28 1.837E-23
At SCF step 20 vres2 = 1.84E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.898E-29; max= 81.082E-29
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.71306863E+00 eigvalue= 2.39872058E+00 local= -5.27834538E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -5.00970186E+00 Hartree= 1.45674238E+00 xc= -7.85335277E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.50485093E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2504850928E+01 Ha. Also 2DEtotal= -0.681604601035E+02 eV
( non-var. 2DEtotal : -2.5048509276E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 2
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS23_1WF8
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.5577196617356 -3.558E+00 1.266E-02 4.647E+02
ETOT 2 -3.5861054221498 -2.839E-02 4.830E-05 2.085E+02
ETOT 3 -3.6035427854787 -1.744E-02 1.475E-04 8.447E-01
ETOT 4 -3.6039117980145 -3.690E-04 1.933E-06 6.043E-02
ETOT 5 -3.6039222592115 -1.046E-05 3.960E-08 1.234E-04
ETOT 6 -3.6039222640693 -4.858E-09 1.355E-11 2.097E-05
ETOT 7 -3.6039222646828 -6.136E-10 2.958E-12 6.897E-08
ETOT 8 -3.6039222646883 -5.445E-12 7.846E-14 2.303E-08
ETOT 9 -3.6039222646901 -1.855E-12 1.201E-14 1.228E-10
ETOT 10 -3.6039222646901 -1.776E-15 3.105E-17 2.320E-11
ETOT 11 -3.6039222646901 2.220E-15 3.522E-18 3.164E-14
ETOT 12 -3.6039222646901 -2.665E-15 1.074E-21 4.409E-15
ETOT 13 -3.6039222646901 1.776E-15 2.143E-21 5.189E-18
ETOT 14 -3.6039222646901 3.109E-15 1.139E-24 5.242E-19
ETOT 15 -3.6039222646901 4.441E-16 1.950E-25 7.417E-20
ETOT 16 -3.6039222646901 -8.882E-16 2.180E-26 2.378E-23
At SCF step 16 vres2 = 2.38E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.242E-28; max= 21.804E-27
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29628619E+00 eigvalue= 2.26810980E+00 local= -1.14390811E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -7.20784453E+00 Hartree= 6.62732190E-01 xc= -4.79297798E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.60392226E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3603922265E+01 Ha. Also 2DEtotal= -0.980677121461E+02 eV
( non-var. 2DEtotal : -3.6039222647E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 3
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS23_1WF9
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 26, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.5577196616839 -3.558E+00 1.266E-02 4.647E+02
ETOT 2 -3.5861054220974 -2.839E-02 4.830E-05 2.085E+02
ETOT 3 -3.6035427854261 -1.744E-02 1.475E-04 8.447E-01
ETOT 4 -3.6039117979618 -3.690E-04 1.933E-06 6.043E-02
ETOT 5 -3.6039222591589 -1.046E-05 3.960E-08 1.234E-04
ETOT 6 -3.6039222640166 -4.858E-09 1.355E-11 2.097E-05
ETOT 7 -3.6039222646302 -6.136E-10 2.958E-12 6.897E-08
ETOT 8 -3.6039222646356 -5.448E-12 7.846E-14 2.303E-08
ETOT 9 -3.6039222646375 -1.854E-12 1.201E-14 1.228E-10
ETOT 10 -3.6039222646375 1.776E-15 3.105E-17 2.320E-11
ETOT 11 -3.6039222646375 -6.217E-15 3.522E-18 3.164E-14
ETOT 12 -3.6039222646375 1.776E-15 1.074E-21 4.409E-15
ETOT 13 -3.6039222646375 -2.220E-15 2.143E-21 5.189E-18
ETOT 14 -3.6039222646375 8.882E-16 1.139E-24 5.242E-19
ETOT 15 -3.6039222646375 -2.220E-15 1.950E-25 7.417E-20
ETOT 16 -3.6039222646375 3.553E-15 2.181E-26 2.377E-23
At SCF step 16 vres2 = 2.38E-23 < tolvrs= 1.00E-22 =>converged.
-open ddk wf file :t67o_DS23_1WF7
-open ddk wf file :t67o_DS23_1WF8
-open ddk wf file :t67o_DS23_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.249E-28; max= 21.806E-27
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.29628619E+00 eigvalue= 2.26810980E+00 local= -1.14390811E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -7.20784453E+00 Hartree= 6.62732190E-01 xc= -4.79297798E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.60392226E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3603922265E+01 Ha. Also 2DEtotal= -0.980677121447E+02 eV
( non-var. 2DEtotal : -3.6039222646E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 1.001368 0.000000
1 2 -0.000000 0.000000
1 3 -0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.591076 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.591076 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 7.441024E-08 -3.608794E-13 -3.565319E-13
1 2 1.320898E-13 -1.603817E-08 -4.560841E-13
1 3 1.658524E-14 -4.561445E-13 -1.603815E-08
2 1 -7.441024E-08 3.608794E-13 3.565319E-13
2 2 -1.320898E-13 1.603817E-08 4.560841E-13
2 3 -1.658524E-14 4.561445E-13 1.603815E-08
Now, the imaginary part of the dynamical matrix is zeroed
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 19.8255280516 0.0000000000
1 1 2 1 0.0000000001 0.0000000000
1 1 3 1 0.0000000001 0.0000000000
1 1 1 2 -19.8251520834 -0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
1 1 1 4 -9.4204806576 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 0.0000000001 0.0000000000
2 1 2 1 -0.3132319830 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.3289390518 -0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -10.7094500325 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 0.0000000001 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.3132319830 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 0.3289390518 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -10.7094500324 0.0000000000
1 2 1 1 -19.8251520834 0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 19.8254649269 0.0000000000
1 2 2 2 -0.0000000001 0.0000000000
1 2 3 2 -0.0000000001 0.0000000000
1 2 1 4 -9.4204815927 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 0.3289390518 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -0.0000000001 0.0000000000
2 2 2 2 -0.3132311815 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -10.7094498309 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 0.3289390518 0.0000000000
3 2 1 2 -0.0000000001 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -0.3132311815 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -10.7094498309 0.0000000000
1 4 1 1 -9.4204806576 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -9.4204815927 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -2.5048509276 0.0000000000
1 4 2 4 -0.0000000000 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 -10.7094500325 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -10.7094498309 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 -3.6039222647 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 -10.7094500324 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -10.7094498309 0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 -3.6039222646 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.3097680013 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.3097680013 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 -0.0131575621 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0131575621 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.0131575621 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.0131575621 0.0000000000
1 2 1 1 -0.3097680013 0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.3097680013 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0131575621 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 -0.0131575621 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 0.0131575621 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -0.0131575621 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 1.2551420204 -0.0000000000
1 4 2 4 0.0000000000 -0.0000000000
1 4 3 4 0.0000000000 -0.0000000000
2 4 1 4 0.0000000000 -0.0000000000
2 4 2 4 1.1433955107 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 -0.0000000000
3 4 3 4 1.1433955107 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 0.0000000744 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -0.0000000744 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 -0.0000000160 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000160 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 3 4 -0.0000000160 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000160 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 0.0000000744 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 -0.0000000160 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
3 4 3 1 -0.0000000160 0.0000000000
1 4 1 2 -0.0000000744 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
2 4 2 2 0.0000000160 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000160 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.899116E-03 -1.899116E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.214717E-03
Phonon frequencies in cm-1 :
- -4.168077E+02 -4.168077E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 2.022397E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.899116E-03 -1.899116E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.214717E-03
Phonon frequencies in cm-1 :
- -4.168077E+02 -4.168077E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 2.022397E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-1.899116E-03 -1.899116E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.214717E-03
Phonon frequencies in cm-1 :
- -4.168077E+02 -4.168077E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 2.022397E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-1.899116E-03 -1.899116E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.214717E-03
Phonon frequencies in cm-1 :
- -4.168077E+02 -4.168077E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 2.022397E+03
================================================================================
== DATASET 25 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 25, }
dimensions: {natom: 2, nkpt: 5, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 796, }
cutoff_energies: {ecut: 17.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 1.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 5, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
mkfilename : get1wf/=0, take file _1WF from output of DATASET 24.
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
mkfilename : get1den/=0, take file _DEN from output of DATASET 24.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
The list of irreducible elements of the Raman and non-linear
optical susceptibility tensors is:
i1pert i1dir i2pert i2dir i3pert i3dir
1) 1 1 4 1 4 1
2) 4 1 1 1 4 1
3) 4 1 4 1 4 1
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0000000 0.0000000 0.0000000 G(1)= 0.1250000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 2.0000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 20 20
ecut(hartree)= 18.743 => boxcut(ratio)= 2.05249
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS22_WFK
getshell : finite difference formula of Marzari and Vanderbilt
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)
number of first neighbours : 2
weight : 3200.0000000
number of second neighbours : 4
weight : 12.5000000
-inwffil : will read wavefunctions from disk file t67o_DS24_1WF1
-inwffil : will read wavefunctions from disk file t67o_DS24_1WF10
Decomposition of the third-order energy for the set of perturbations
j1 : displacement of atom 1 along direction 1
j3 : homogeneous electric field along direction 1
j2 : homogeneous electric field along direction 1
real part imaginary part
xc -0.2924221396 0.0000000000
ddk 3.2732776262 0.0000000000
dft -0.3577538565 0.0000000000
-inwffil : will read wavefunctions from disk file t67o_DS24_1WF10
-inwffil : will read wavefunctions from disk file t67o_DS24_1WF10
Decomposition of the third-order energy for the set of perturbations
j1 : homogeneous electric field along direction 1
j3 : homogeneous electric field along direction 1
j2 : displacement of atom 1 along direction 1
real part imaginary part
xc -0.2924221396 0.0000000000
dft 5.8948297300 0.0000000000
Decomposition of the third-order energy for the set of perturbations
j1 : homogeneous electric field along direction 1
j3 : homogeneous electric field along direction 1
j2 : homogeneous electric field along direction 1
real part imaginary part
xc 0.0000002434 0.0000000000
ddk 0.0000000703 0.0000000000
dft 0.0000002132 0.0000000000
--- Third order energy calculation completed ---
Matrix of third-order derivatives (reduced coordinates)
before computing the permutations of the perturbations
j1 j2 j3 matrix element
dir pert dir pert dir pert real part imaginary part
1 1 1 4 1 4 2.6231016301 0.0000000000
1 4 1 1 1 4 5.6024075904 0.0000000000
1 4 1 4 1 1 2.6231016301 0.0000000000
1 4 1 4 1 4 0.0000005269 0.0000000000
Non-linear optical susceptibility tensor d (pm/V)
in cartesian coordinates
i1dir i2dir i3dir d
1 1 1 -0.000000199
1 1 2 -0.000000000
1 1 3 -0.000000000
1 2 1 -0.000000000
1 2 2 -0.000000000
1 2 3 -0.000000000
1 3 1 -0.000000000
1 3 2 -0.000000000
1 3 3 -0.000000000
2 1 1 -0.000000000
2 1 2 -0.000000000
2 1 3 -0.000000000
2 2 1 -0.000000000
2 2 2 -0.000000000
2 2 3 -0.000000000
2 3 1 -0.000000000
2 3 2 -0.000000000
2 3 3 -0.000000000
3 1 1 -0.000000000
3 1 2 -0.000000000
3 1 3 -0.000000000
3 2 1 -0.000000000
3 2 2 -0.000000000
3 2 3 -0.000000000
3 3 1 -0.000000000
3 3 2 -0.000000000
3 3 3 -0.000000000
dfptnl_doutput: WARNING -
matrix of third-order energies incomplete,
non-linear optical coefficients may be wrong, check input variables rfatpol and rfdir.
First-order change in the electronic dielectric
susceptibility tensor (Bohr^-1)
induced by an atomic displacement
atom displacement
1 1 -0.021983882 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
1 2 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
1 3 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 1 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 2 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
2 3 -0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
-0.000000000 -0.000000000 -0.000000000
dfptnl_doutput: WARNING -
matrix of third-order energies incomplete,
changes in the dielectric susceptibility may be wrong, check input variables rfatpol and rfdir.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
cellcharge 1.00000000E+00
diemac 1.00000000E+00
diemix 3.33333333E-01
dilatmx 1.05000000E+00
d3e_pert1_atpol11 1 2
d3e_pert1_atpol12 1 2
d3e_pert1_atpol13 1 2
d3e_pert1_atpol14 1 2
d3e_pert1_atpol15 1 1
d3e_pert1_atpol21 1 2
d3e_pert1_atpol22 1 2
d3e_pert1_atpol23 1 2
d3e_pert1_atpol24 1 2
d3e_pert1_atpol25 1 1
d3e_pert1_dir11 0 0 0
d3e_pert1_dir12 0 0 0
d3e_pert1_dir13 0 0 0
d3e_pert1_dir14 0 0 0
d3e_pert1_dir15 1 0 0
d3e_pert1_dir21 0 0 0
d3e_pert1_dir22 0 0 0
d3e_pert1_dir23 0 0 0
d3e_pert1_dir24 0 0 0
d3e_pert1_dir25 1 0 0
d3e_pert1_elfd11 0
d3e_pert1_elfd12 0
d3e_pert1_elfd13 0
d3e_pert1_elfd14 0
d3e_pert1_elfd15 1
d3e_pert1_elfd21 0
d3e_pert1_elfd22 0
d3e_pert1_elfd23 0
d3e_pert1_elfd24 0
d3e_pert1_elfd25 1
d3e_pert1_phon11 0
d3e_pert1_phon12 0
d3e_pert1_phon13 0
d3e_pert1_phon14 0
d3e_pert1_phon15 1
d3e_pert1_phon21 0
d3e_pert1_phon22 0
d3e_pert1_phon23 0
d3e_pert1_phon24 0
d3e_pert1_phon25 1
d3e_pert2_dir11 0 0 0
d3e_pert2_dir12 0 0 0
d3e_pert2_dir13 0 0 0
d3e_pert2_dir14 0 0 0
d3e_pert2_dir15 1 0 0
d3e_pert2_dir21 0 0 0
d3e_pert2_dir22 0 0 0
d3e_pert2_dir23 0 0 0
d3e_pert2_dir24 0 0 0
d3e_pert2_dir25 1 0 0
d3e_pert2_elfd11 0
d3e_pert2_elfd12 0
d3e_pert2_elfd13 0
d3e_pert2_elfd14 0
d3e_pert2_elfd15 1
d3e_pert2_elfd21 0
d3e_pert2_elfd22 0
d3e_pert2_elfd23 0
d3e_pert2_elfd24 0
d3e_pert2_elfd25 1
d3e_pert3_dir11 0 0 0
d3e_pert3_dir12 0 0 0
d3e_pert3_dir13 0 0 0
d3e_pert3_dir14 0 0 0
d3e_pert3_dir15 1 0 0
d3e_pert3_dir21 0 0 0
d3e_pert3_dir22 0 0 0
d3e_pert3_dir23 0 0 0
d3e_pert3_dir24 0 0 0
d3e_pert3_dir25 1 0 0
d3e_pert3_elfd11 0
d3e_pert3_elfd12 0
d3e_pert3_elfd13 0
d3e_pert3_elfd14 0
d3e_pert3_elfd15 1
d3e_pert3_elfd21 0
d3e_pert3_elfd22 0
d3e_pert3_elfd23 0
d3e_pert3_elfd24 0
d3e_pert3_elfd25 1
ecut 1.70000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal11 -4.7939124329E+00
etotal13 -1.2389363568E+01
etotal14 -3.6173767168E+00
etotal15 0.0000000000E+00
etotal21 -4.7934496403E+00
etotal23 -1.2398717067E+01
etotal24 -3.6039222646E+00
etotal25 0.0000000000E+00
fcart11 -4.4767583367E-02 -1.8399140887E-12 -4.7252383483E-12
4.4767583367E-02 1.8399140887E-12 4.7252383483E-12
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 -4.7809459392E-02 -1.7776687787E-12 -4.7946390006E-12
4.7809459392E-02 1.7776687787E-12 4.7946390006E-12
fcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart25 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk11 0
getddk12 0
getddk13 0
getddk14 -1
getddk15 0
getddk21 0
getddk22 0
getddk23 0
getddk24 -1
getddk25 0
getden11 0
getden12 -1
getden13 0
getden14 0
getden15 -4
getden21 0
getden22 -1
getden23 0
getden24 0
getden25 -4
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk14 -2
getwfk15 -3
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk24 -2
getwfk25 -3
get1den11 0
get1den12 0
get1den13 0
get1den14 0
get1den15 -1
get1den21 0
get1den22 0
get1den23 0
get1den24 0
get1den25 -1
get1wf11 0
get1wf12 0
get1wf13 0
get1wf14 0
get1wf15 -1
get1wf21 0
get1wf22 0
get1wf23 0
get1wf24 0
get1wf25 -1
iscf11 7
iscf12 -2
iscf13 7
iscf14 7
iscf15 7
iscf21 7
iscf22 -2
iscf23 7
iscf24 7
iscf25 7
ixc 7
jdtset 11 12 13 14 15 21 22 23 24 25
kpt 5.00000000E-02 5.00000000E-01 5.00000000E-01
1.50000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
3.50000000E-01 5.00000000E-01 5.00000000E-01
4.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt11 1
kptopt12 2
kptopt13 2
kptopt14 2
kptopt15 2
kptopt21 1
kptopt22 2
kptopt23 2
kptopt24 2
kptopt25 2
kptrlatt 10 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
P mkmem 5
P mkqmem 5
P mk1mem 5
natom 2
nband 2 2 2 2 2 1 1 1
1 1
ndtset 10
ngfft 32 20 20
nkpt 5
nspden 2
nsppol 2
nstep 26
nsym 1
ntime 100
ntypat 1
occ 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000 1.000000
1.000000
1.000000
1.000000
1.000000
1.000000
occopt 2
optdriver11 0
optdriver12 0
optdriver13 1
optdriver14 1
optdriver15 5
optdriver21 0
optdriver22 0
optdriver23 1
optdriver24 1
optdriver25 5
prepanl11 0
prepanl12 0
prepanl13 0
prepanl14 1
prepanl15 0
prepanl21 0
prepanl22 0
prepanl23 0
prepanl24 1
prepanl25 0
prtpot11 0
prtpot12 0
prtpot13 1
prtpot14 1
prtpot15 0
prtpot21 0
prtpot22 0
prtpot23 1
prtpot24 1
prtpot25 0
rfelfd11 0
rfelfd12 0
rfelfd13 2
rfelfd14 3
rfelfd15 0
rfelfd21 0
rfelfd22 0
rfelfd23 2
rfelfd24 3
rfelfd25 0
rfphon11 0
rfphon12 0
rfphon13 0
rfphon14 1
rfphon15 0
rfphon21 0
rfphon22 0
rfphon23 0
rfphon24 1
rfphon25 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten11 3.2373217290E-04 -1.6991548589E-04 -1.6991548784E-04
9.9848757903E-15 1.8213130844E-15 0.0000000000E+00
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.9788705258E-04 -1.7002262998E-04 -1.7002263192E-04
9.4055664876E-15 1.6330509302E-15 0.0000000000E+00
strten23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten25 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
toldfe11 1.00000000E-12 Hartree
toldfe12 0.00000000E+00 Hartree
toldfe13 0.00000000E+00 Hartree
toldfe14 0.00000000E+00 Hartree
toldfe15 0.00000000E+00 Hartree
toldfe21 1.00000000E-12 Hartree
toldfe22 0.00000000E+00 Hartree
toldfe23 0.00000000E+00 Hartree
toldfe24 0.00000000E+00 Hartree
toldfe25 0.00000000E+00 Hartree
tolvrs11 0.00000000E+00
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs14 1.00000000E-22
tolvrs15 0.00000000E+00
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs24 1.00000000E-22
tolvrs25 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-22
tolwfr13 1.00000000E-22
tolwfr14 0.00000000E+00
tolwfr15 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-22
tolwfr24 0.00000000E+00
tolwfr25 0.00000000E+00
typat 1 1
wtk 0.20000 0.20000 0.20000 0.20000 0.20000
xangst11 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst12 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst13 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst14 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst15 -5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst21 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst22 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst23 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst24 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xangst25 -5.2388543650E-01 0.0000000000E+00 0.0000000000E+00
5.2917720859E-01 0.0000000000E+00 0.0000000000E+00
xcart11 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart12 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart13 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart14 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart15 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart21 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart22 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart23 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart24 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart25 -9.9000000000E-01 0.0000000000E+00 0.0000000000E+00
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred11 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred12 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred13 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred14 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred15 -1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred21 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred22 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred23 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred24 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
xred25 -1.2375000000E-01 0.0000000000E+00 0.0000000000E+00
1.2500000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 2.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors
- from first principles density functional theory.
- M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).
- Comment: to be cited for non-linear response calculations, with optdriver=5.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [5] 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
-
- [6] 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= 8.8 wall= 8.9
================================================================================
Calculation completed.
.Delivered 129 WARNINGs and 64 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.8 wall= 8.9
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