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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 19h04 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_tlw_8/tlw_8.abi
- output file -> tlw_8.abo
- root for input files -> tlw_8i
- root for output files -> tlw_8o
DATASET 1 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 2
mpw = 526 nfft = 13824 nkpt = 2
================================================================================
P This job should need less than 6.867 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.387 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 9
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 24 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 526
nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 11.379 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.773 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 9
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 24 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 526
nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 11.379 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.773 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 18 lnmax = 6
mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 9
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 24 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 526
nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 11.484 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.773 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 4
mpw = 526 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 7.352 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.773 Mbytes ; DEN or POT disk file : 0.107 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 9.1743786972E+00 9.1743786972E+00 1.0110395292E+01 Bohr
amu 1.59994000E+01 2.80855000E+01
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
getddk1 0
getddk2 0
getddk3 2
getddk4 2
getddk5 2
getdkdk1 0
getdkdk2 0
getdkdk3 0
getdkdk4 0
getdkdk5 3
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 4
get1wf1 0
get1wf2 0
get1wf3 0
get1wf4 0
get1wf5 4
iscf1 7
iscf2 -3
iscf3 -3
iscf4 7
iscf5 7
ixc -1012
jdtset 1 2 3 4 5
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptopt5 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.83487574E+01
lw_natopt1 0
lw_natopt2 0
lw_natopt3 0
lw_natopt4 0
lw_natopt5 1
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkmem4 4
P mkmem5 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mkqmem4 4
P mkqmem5 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
P mk1mem4 4
P mk1mem5 4
natom 9
nband1 24
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 24 24 24
nkpt1 2
nkpt2 4
nkpt3 4
nkpt4 4
nkpt5 4
nstep 80
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 10
prepalw1 0
prepalw2 0
prepalw3 0
prepalw4 4
prepalw5 0
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 0
rfelfd1 0
rfelfd2 2
rfelfd3 0
rfelfd4 3
rfelfd5 0
rf2_dkdk1 0
rf2_dkdk2 0
rf2_dkdk3 3
rf2_dkdk4 0
rf2_dkdk5 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 152
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.3333333
-0.0000000 -0.0000000 0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.3333333 -0.0000000 -0.0000000 0.3333333
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 2 2 2 1 1 1 1 1 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.25000 0.25000 0.25000 0.25000
wtk4 0.25000 0.25000 0.25000 0.25000
wtk5 0.25000 0.25000 0.25000 0.25000
xangst 1.2970688705E+00 2.2465891846E+00 -1.0999824011E-16
-1.1303671843E+00 1.9578533944E+00 3.5667938389E+00
2.2607343686E+00 -3.1119126379E-16 1.7833969195E+00
3.3169135317E-01 1.7327798841E+00 4.1757652636E+00
7.6095897940E-01 3.6253057750E+00 6.0897142469E-01
-1.0926503326E+00 3.0507994989E+00 2.3923683441E+00
1.3347857222E+00 1.1536430801E+00 1.1744254948E+00
3.1883950342E+00 5.7913680398E-01 2.9578224142E+00
2.7591274079E+00 2.4716626949E+00 4.7412193337E+00
xcart 2.4511049407E+00 4.2454382919E+00 -2.0786654891E-16
-2.1360844079E+00 3.6998067237E+00 6.7402635280E+00
4.2721688158E+00 -5.8806626351E-16 3.3701317640E+00
6.2680581814E-01 3.2744794295E+00 7.8910527434E+00
1.4380040694E+00 6.8508350627E+00 1.1507892154E+00
-2.0648098876E+00 5.7651755392E+00 4.5209209794E+00
2.5223794610E+00 2.1800694765E+00 2.2193425486E+00
6.0251934180E+00 1.0944099530E+00 5.5894743126E+00
5.2139951667E+00 4.6707655862E+00 8.9596060766E+00
xred 5.3433698817E-01 5.3433698817E-01 -2.0559685641E-17
-7.7922717491E-17 4.6566301183E-01 6.6666666667E-01
4.6566301183E-01 -7.4014868308E-17 3.3333333333E-01
2.7438668942E-01 4.1213070497E-01 7.8048904276E-01
5.8786929503E-01 8.6225598445E-01 1.1382237610E-01
1.3774401555E-01 7.2561331058E-01 4.4715570943E-01
4.1213070497E-01 2.7438668942E-01 2.1951095724E-01
7.2561331058E-01 1.3774401555E-01 5.5284429057E-01
8.6225598445E-01 5.8786929503E-01 8.8617762390E-01
znucl 8.00000 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 9, nkpt: 2, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 526, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.1743787 0.0000000 0.0000000 G(1)= 0.1089992 0.0629307 0.0000000
R(2)= -4.5871893 7.9452450 0.0000000 G(2)= 0.0000000 0.1258614 0.0000000
R(3)= 0.0000000 0.0000000 10.1103953 G(3)= 0.0000000 0.0000000 0.0989081
Unit cell volume ucvol= 7.3697388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15279
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O_without_nlcc.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O_without_nlcc.psp8
- O ONCVPSP-3.3.1 r_core= 1.26150 1.35509 1.35509
- 8.00000 6.00000 211215 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.07760411
--- l ekb(1:nproj) -->
0 7.204246 0.988881
1 -5.310798 -1.313052
2 -1.033686
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si_without_nlcc.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si_without_nlcc.psp8
- Si ONCVPSP-3.3.1 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 211215 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.12117202
--- l ekb(1:nproj) -->
0 5.565958 0.856966
1 2.726111 0.629828
2 -2.124804 -0.444604
pspatm: atomic psp has been read and splines computed
2.48779875E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 521.750 521.697
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -97.597125892047 -9.760E+01 6.866E-02 2.900E+02
ETOT 2 -98.440081831477 -8.430E-01 2.271E-04 4.892E+01
ETOT 3 -98.585331898954 -1.453E-01 6.506E-04 7.388E-02
ETOT 4 -98.585498184116 -1.663E-04 1.506E-06 3.023E-03
ETOT 5 -98.585501720090 -3.536E-06 7.727E-08 2.275E-04
ETOT 6 -98.585501908402 -1.883E-07 3.026E-09 4.395E-06
ETOT 7 -98.585501914675 -6.273E-09 3.051E-10 9.451E-08
ETOT 8 -98.585501914932 -2.574E-10 1.201E-11 5.803E-09
ETOT 9 -98.585501914949 -1.728E-11 1.870E-12 9.368E-11
ETOT 10 -98.585501914951 -2.089E-12 6.997E-14 1.297E-12
ETOT 11 -98.585501914951 6.679E-13 1.342E-14 1.010E-13
ETOT 12 -98.585501914951 -4.832E-13 5.155E-16 1.107E-15
ETOT 13 -98.585501914951 1.421E-13 9.979E-17 4.794E-16
ETOT 14 -98.585501914950 6.821E-13 3.821E-18 5.224E-18
ETOT 15 -98.585501914951 -7.674E-13 7.442E-19 1.650E-18
ETOT 16 -98.585501914952 -5.826E-13 2.825E-20 6.580E-21
At SCF step 16 vres2 = 6.58E-21 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.22826131E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.22826131E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.00855091E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.1743787, 0.0000000, 0.0000000, ]
- [ -4.5871893, 7.9452450, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.1103953, ]
lattice_lengths: [ 9.17438, 9.17438, 10.11040, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3697388E+02
convergence: {deltae: -5.826E-13, res2: 6.580E-21, residm: 2.825E-20, diffor: null, }
etotal : -9.85855019E+01
entropy : 0.00000000E+00
fermie : 1.32832753E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.22826131E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.22826131E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.00855091E-03, ]
pressure_GPa: -1.8109E+02
xred :
- [ 5.3434E-01, 5.3434E-01, -2.0560E-17, Si]
- [ -7.7923E-17, 4.6566E-01, 6.6667E-01, Si]
- [ 4.6566E-01, -7.4015E-17, 3.3333E-01, Si]
- [ 2.7439E-01, 4.1213E-01, 7.8049E-01, O]
- [ 5.8787E-01, 8.6226E-01, 1.1382E-01, O]
- [ 1.3774E-01, 7.2561E-01, 4.4716E-01, O]
- [ 4.1213E-01, 2.7439E-01, 2.1951E-01, O]
- [ 7.2561E-01, 1.3774E-01, 5.5284E-01, O]
- [ 8.6226E-01, 5.8787E-01, 8.8618E-01, O]
cartesian_forces: # hartree/bohr
- [ -4.24543545E-03, -7.35330990E-03, 7.70988212E-19, ]
- [ -4.24543545E-03, 7.35330990E-03, 7.70988212E-19, ]
- [ 8.49087090E-03, 1.79837930E-19, 7.70988212E-19, ]
- [ 3.27924964E-02, -7.03925353E-02, -4.35239730E-02, ]
- [ 4.45654756E-02, 6.35954026E-02, -4.35239730E-02, ]
- [ -7.73579720E-02, 6.79713275E-03, -4.35239730E-02, ]
- [ -7.73579720E-02, -6.79713275E-03, 4.35239730E-02, ]
- [ 4.45654756E-02, -6.35954026E-02, 4.35239730E-02, ]
- [ 3.27924964E-02, 7.03925353E-02, 4.35239730E-02, ]
force_length_stats: {min: 8.49087090E-03, max: 8.90213068E-02, mean: 6.21778282E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91942949
2 2.00000 2.91942949
3 2.00000 2.91942949
4 2.00000 6.24541000
5 2.00000 6.24541000
6 2.00000 6.24541000
7 2.00000 6.24541000
8 2.00000 6.24541000
9 2.00000 6.24541000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.832E-23; max= 28.248E-21
reduced coordinates (array xred) for 9 atoms
0.534336988170 0.534336988170 -0.000000000000
-0.000000000000 0.465663011830 0.666666666667
0.465663011830 -0.000000000000 0.333333333333
0.274386689420 0.412130704970 0.780489042763
0.587869295030 0.862255984450 0.113822376097
0.137744015550 0.725613310580 0.447155709430
0.412130704970 0.274386689420 0.219510957237
0.725613310580 0.137744015550 0.552844290570
0.862255984450 0.587869295030 0.886177623903
rms dE/dt= 3.9560E-01; max dE/dt= 7.0971E-01; dE/dt below (all hartree)
1 0.038949232555 0.038949232555 0.000000000000
2 0.038949232555 -0.077898465109 0.000000000000
3 -0.077898465109 0.038949232555 0.000000000000
4 -0.300850780218 0.709711330590 0.440044571271
5 -0.408860550373 -0.300850780218 0.440044571271
6 0.709711330590 -0.408860550373 0.440044571271
7 0.709711330590 -0.300850780218 -0.440044571271
8 -0.408860550373 0.709711330590 -0.440044571271
9 -0.300850780218 -0.408860550373 -0.440044571271
cartesian coordinates (angstrom) at end:
1 1.29706887047889 2.24658918457390 -0.00000000000000
2 -1.13036718428704 1.95785339438368 3.56679383890802
3 2.26073436857407 -0.00000000000000 1.78339691945401
4 0.33169135317166 1.73277988407168 4.17576526359522
5 0.76095897939968 3.62530577498257 0.60897142468719
6 -1.09265033257134 3.05079949886093 2.39236834414121
7 1.33478572219459 1.15364308009666 1.17442549476682
8 3.18839503416561 0.57913680397502 2.95782241422083
9 2.75912740793759 2.47166269488591 4.74121933367484
cartesian forces (hartree/bohr) at end:
1 -0.00424543545019 -0.00735330990002 0.00000000000000
2 -0.00424543545019 0.00735330990002 0.00000000000000
3 0.00849087090038 0.00000000000000 0.00000000000000
4 0.03279249638010 -0.07039253533128 -0.04352397295679
5 0.04456547564332 0.06359540258446 -0.04352397295679
6 -0.07735797202342 0.00679713274682 -0.04352397295679
7 -0.07735797202342 -0.00679713274682 0.04352397295679
8 0.04456547564332 -0.06359540258446 0.04352397295679
9 0.03279249638010 0.07039253533128 0.04352397295679
frms,max,avg= 4.2060381E-02 7.7357972E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.21830904999828 -0.37812236635105 0.00000000000000
2 -0.21830904999828 0.37812236635105 0.00000000000000
3 0.43661809999656 0.00000000000000 0.00000000000000
4 1.68625782108833 -3.61972940006601 -2.23809248776053
5 2.29164870472234 3.27020681043318 -2.23809248776053
6 -3.97790652581067 0.34952258963283 -2.23809248776053
7 -3.97790652581067 -0.34952258963283 2.23809248776053
8 2.29164870472234 -3.27020681043318 2.23809248776053
9 1.68625782108833 3.61972940006601 2.23809248776053
frms,max,avg= 2.1628316E+00 3.9779065E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.174378697200 9.174378697200 10.110395292000 bohr
= 4.854872109532 4.854872109532 5.350190758362 angstroms
prteigrs : about to open file tlw_8o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.13283 Average Vxc (hartree)= -0.37640
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.93738 -0.91873 -0.89942 -0.89572 -0.89567 -0.89462 -0.26900 -0.20362
-0.14215 -0.12921 -0.12207 -0.09606 -0.04172 -0.01504 -0.01240 0.01024
0.03243 0.04463 0.05226 0.05449 0.07025 0.09535 0.12474 0.13283
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98436492294367E+01
hartree : 2.60212178170317E+01
xc : -2.25140372435921E+01
Ewald energy : -7.10107069174068E+01
psp_core : 3.37569462852137E+00
local_psp : -8.62944191314554E+01
non_local_psp : 1.99309970251277E+00
total_energy : -9.85855019149518E+01
total_energy_eV : -2.68264793563852E+03
band_energy : -1.18907844028366E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.22826131E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.22826131E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.00855091E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.8109E+02 GPa]
- sigma(1 1)= 1.83241743E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.83241743E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.76777641E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 9, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 526, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.1743787 0.0000000 0.0000000 G(1)= 0.1089992 0.0629307 0.0000000
R(2)= -4.5871893 7.9452450 0.0000000 G(2)= 0.0000000 0.1258614 0.0000000
R(3)= 0.0000000 0.0000000 10.1103953 G(3)= 0.0000000 0.0000000 0.0989081
Unit cell volume ucvol= 7.3697388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15279
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 10
2) idir= 2 ipert= 10
3) idir= 3 ipert= 10
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
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: 2, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -27.661525057380 -2.766E+01 5.381E-02 0.000E+00
ETOT 2 -27.760251406123 -9.873E-02 9.337E-04 0.000E+00
ETOT 3 -27.761796619077 -1.545E-03 3.039E-05 0.000E+00
ETOT 4 -27.761847298015 -5.068E-05 2.270E-06 0.000E+00
ETOT 5 -27.761849874142 -2.576E-06 9.954E-08 0.000E+00
ETOT 6 -27.761850032574 -1.584E-07 8.950E-09 0.000E+00
ETOT 7 -27.761850043397 -1.082E-08 3.962E-10 0.000E+00
ETOT 8 -27.761850044168 -7.713E-10 4.629E-11 0.000E+00
ETOT 9 -27.761850044225 -5.699E-11 2.414E-12 0.000E+00
ETOT 10 -27.761850044230 -4.281E-12 3.189E-13 0.000E+00
ETOT 11 -27.761850044230 -3.304E-13 1.624E-14 0.000E+00
ETOT 12 -27.761850044230 -4.974E-14 2.300E-15 0.000E+00
ETOT 13 -27.761850044230 -7.105E-15 1.138E-16 0.000E+00
ETOT 14 -27.761850044230 1.421E-14 1.710E-17 0.000E+00
ETOT 15 -27.761850044230 7.105E-15 8.228E-19 0.000E+00
ETOT 16 -27.761850044230 -3.553E-15 1.296E-19 0.000E+00
ETOT 17 -27.761850044230 -1.066E-14 9.826E-21 0.000E+00
At SCF step 17 max residual= 9.83E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.473E-22; max= 98.257E-22
dfpt_looppert : ek2= 6.0036640288E+01
f-sum rule ratio= 9.5669227501E-01
prteigrs : about to open file tlw_8t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
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= 6.00566101E+01 eigvalue= -1.46887888E+00 local= -3.63797353E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.74365900E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.55385414E+00 enl1= 1.91288989E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.77618500E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2776185004E+02 Ha. Also 2DEtotal= -0.755438358217E+03 eV
( non-var. 2DEtotal : -2.7761850044E+01 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: 2, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -27.661525057108 -2.766E+01 5.381E-02 0.000E+00
ETOT 2 -27.760251405840 -9.873E-02 9.337E-04 0.000E+00
ETOT 3 -27.761796618794 -1.545E-03 3.039E-05 0.000E+00
ETOT 4 -27.761847297732 -5.068E-05 2.270E-06 0.000E+00
ETOT 5 -27.761849873859 -2.576E-06 9.954E-08 0.000E+00
ETOT 6 -27.761850032291 -1.584E-07 8.950E-09 0.000E+00
ETOT 7 -27.761850043114 -1.082E-08 3.962E-10 0.000E+00
ETOT 8 -27.761850043885 -7.713E-10 4.629E-11 0.000E+00
ETOT 9 -27.761850043942 -5.697E-11 2.414E-12 0.000E+00
ETOT 10 -27.761850043947 -4.313E-12 3.189E-13 0.000E+00
ETOT 11 -27.761850043947 -3.482E-13 1.624E-14 0.000E+00
ETOT 12 -27.761850043947 -3.908E-14 2.300E-15 0.000E+00
ETOT 13 -27.761850043947 1.066E-14 1.138E-16 0.000E+00
ETOT 14 -27.761850043947 1.066E-14 1.710E-17 0.000E+00
ETOT 15 -27.761850043947 -1.066E-14 8.228E-19 0.000E+00
ETOT 16 -27.761850043947 3.553E-15 1.296E-19 0.000E+00
ETOT 17 -27.761850043947 -3.553E-15 9.826E-21 0.000E+00
At SCF step 17 max residual= 9.83E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.473E-22; max= 98.258E-22
dfpt_looppert : ek2= 6.0036640288E+01
f-sum rule ratio= 9.5669227500E-01
prteigrs : about to open file tlw_8t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
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= 6.00566101E+01 eigvalue= -1.46887888E+00 local= -3.63797353E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.74365900E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.55385414E+00 enl1= 1.91288989E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.77618500E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2776185004E+02 Ha. Also 2DEtotal= -0.755438358210E+03 eV
( non-var. 2DEtotal : -2.7761850043E+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: 2, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -16.902213505681 -1.690E+01 2.143E-02 0.000E+00
ETOT 2 -16.946856962205 -4.464E-02 6.359E-04 0.000E+00
ETOT 3 -16.947309841240 -4.529E-04 9.511E-06 0.000E+00
ETOT 4 -16.947318385339 -8.544E-06 5.419E-07 0.000E+00
ETOT 5 -16.947318613561 -2.282E-07 9.734E-09 0.000E+00
ETOT 6 -16.947318620623 -7.062E-09 6.136E-10 0.000E+00
ETOT 7 -16.947318620864 -2.417E-10 1.169E-11 0.000E+00
ETOT 8 -16.947318620873 -8.580E-12 7.975E-13 0.000E+00
ETOT 9 -16.947318620873 -3.340E-13 1.562E-14 0.000E+00
ETOT 10 -16.947318620873 -3.553E-15 1.102E-15 0.000E+00
ETOT 11 -16.947318620873 0.000E+00 2.195E-17 0.000E+00
ETOT 12 -16.947318620873 -7.105E-15 1.573E-18 0.000E+00
ETOT 13 -16.947318620873 0.000E+00 3.169E-20 0.000E+00
ETOT 14 -16.947318620873 0.000E+00 9.983E-21 0.000E+00
At SCF step 14 max residual= 9.98E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.934E-22; max= 99.828E-22
dfpt_looppert : ek2= 3.7076155776E+01
f-sum rule ratio= 9.4451374069E-01
prteigrs : about to open file tlw_8t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.02149 -0.04502 0.02278 0.00014 0.00140 -0.00172 -0.07527 0.17614
-0.06788 -0.03236 -0.03300 0.07293 -0.01627 -0.02796 0.02881 0.10306
-0.12137 -0.09809 -0.01458 -0.06520 -0.02943 0.07505 0.06005 0.00501
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= 3.60354399E+01 eigvalue= -8.59218112E-01 local= -2.14502054E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.50189386E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.22130228E+00 enl1= 1.12430134E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.69473186E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1694731862E+02 Ha. Also 2DEtotal= -0.461159992390E+03 eV
( non-var. 2DEtotal : -1.6947318621E+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 1.4258417203 0.0000000000
1 2 -0.4939260606 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 -0.4939260606 0.0000000000
2 2 0.8555050321 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 0.8176991341 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 9, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 526, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.1743787 0.0000000 0.0000000 G(1)= 0.1089992 0.0629307 0.0000000
R(2)= -4.5871893 7.9452450 0.0000000 G(2)= 0.0000000 0.1258614 0.0000000
R(3)= 0.0000000 0.0000000 10.1103953 G(3)= 0.0000000 0.0000000 0.0989081
Unit cell volume ucvol= 7.3697388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15279
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 1
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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -39.929044677785 -3.993E+01 9.831E-21 0.000E+00
At SCF step 1 max residual= 9.83E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.152E-22; max= 98.312E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.90157053E+02 eigvalue= -4.26766644E+00 local= -2.06352138E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 2.32139505E+01 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -39.929044690389 -3.993E+01 9.831E-21 0.000E+00
At SCF step 1 max residual= 9.83E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.152E-22; max= 98.312E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.90157053E+02 eigvalue= -4.26766645E+00 local= -2.06352138E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 2.32139505E+01 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -19.647297714763 -1.965E+01 9.771E-21 0.000E+00
At SCF step 1 max residual= 9.77E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.964E-22; max= 97.710E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.06052624E+02 eigvalue= -2.34897655E+00 local= -7.27882579E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 8.51802693E+00 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -29.453734415870 -2.945E+01 9.909E-21 0.000E+00
At SCF step 1 max residual= 9.91E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.177E-22; max= 99.093E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.25454612E+02 eigvalue= -4.26636801E+00 local= -8.87197321E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 1.43386343E+01 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -29.453734417705 -2.945E+01 9.909E-21 0.000E+00
At SCF step 1 max residual= 9.91E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.177E-22; max= 99.093E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.25454612E+02 eigvalue= -4.26636802E+00 local= -8.87197321E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 1.43386343E+01 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -33.920395761110 -3.392E+01 9.788E-21 0.000E+00
At SCF step 1 max residual= 9.79E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.158E-22; max= 97.877E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.90343465E+02 eigvalue= -3.12129732E+00 local= -1.27980624E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 1.27486132E+01 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -23.666829629179 -2.367E+01 9.964E-21 0.000E+00
At SCF step 1 max residual= 9.96E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.092E-22; max= 99.637E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.01606084E+02 eigvalue= -2.24679202E+00 local= -6.58186750E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 7.47962439E+00 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 1
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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -23.666829628285 -2.367E+01 9.964E-21 0.000E+00
At SCF step 1 max residual= 9.96E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.144E-22; max= 99.637E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.01606084E+02 eigvalue= -2.24679202E+00 local= -6.58186750E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 7.47962439E+00 enl1= 0.00000000E+00
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 1
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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -33.920395760508 -3.392E+01 9.788E-21 0.000E+00
At SCF step 1 max residual= 9.79E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.158E-22; max= 97.877E-22
One components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.90343465E+02 eigvalue= -3.12129732E+00 local= -1.27980624E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
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= 1.27486132E+01 enl1= 0.00000000E+00
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 9, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 526, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.1743787 0.0000000 0.0000000 G(1)= 0.1089992 0.0629307 0.0000000
R(2)= -4.5871893 7.9452450 0.0000000 G(2)= 0.0000000 0.1258614 0.0000000
R(3)= 0.0000000 0.0000000 10.1103953 G(3)= 0.0000000 0.0000000 0.0989081
Unit cell volume ucvol= 7.3697388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15279
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 11
2) idir= 3 ipert= 11
The following reducible perturbations will also be
explicitly calculated for a correct subsequent
execution of the longwave driver:
idir= 2 ipert= 11
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF28
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -108.35028777545 -1.084E+02 4.721E-01 4.201E+03
ETOT 2 -118.98017720357 -1.063E+01 3.374E-02 2.483E+02
ETOT 3 -119.94810852435 -9.679E-01 3.622E-03 3.194E+01
ETOT 4 -120.01663811246 -6.853E-02 3.717E-04 9.279E-01
ETOT 5 -120.01797093507 -1.333E-03 1.768E-05 5.821E-02
ETOT 6 -120.01809507283 -1.241E-04 2.478E-06 5.438E-03
ETOT 7 -120.01810517083 -1.010E-05 9.494E-08 1.181E-04
ETOT 8 -120.01810547537 -3.045E-07 5.434E-09 9.838E-06
ETOT 9 -120.01810550243 -2.706E-08 5.256E-10 3.877E-07
ETOT 10 -120.01810550337 -9.412E-10 3.101E-11 4.400E-08
ETOT 11 -120.01810550350 -1.247E-10 2.917E-12 1.232E-09
At SCF step 11 vres2 = 1.23E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :tlw_8o_DS2_1WF28
-open ddk wf file :tlw_8o_DS2_1WF29
-open ddk wf file :tlw_8o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.420E-15; max= 29.167E-13
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.86876015E+02 eigvalue= -2.84664903E+01 local= -3.00584895E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.40036212E+02 Hartree= 1.78567501E+01 xc= -8.90380814E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.32405349E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.20018106E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1200181055E+03 Ha. Also 2DEtotal= -0.326585873901E+04 eV
( non-var. 2DEtotal : -1.2001810596E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF29
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -108.35028776538 -1.084E+02 4.721E-01 4.201E+03
ETOT 2 -118.98017719398 -1.063E+01 3.374E-02 2.483E+02
ETOT 3 -119.94810851531 -9.679E-01 3.622E-03 3.194E+01
ETOT 4 -120.01663810289 -6.853E-02 3.717E-04 9.279E-01
ETOT 5 -120.01797092550 -1.333E-03 1.768E-05 5.821E-02
ETOT 6 -120.01809506326 -1.241E-04 2.478E-06 5.438E-03
ETOT 7 -120.01810516125 -1.010E-05 9.494E-08 1.181E-04
ETOT 8 -120.01810546579 -3.045E-07 5.434E-09 9.838E-06
ETOT 9 -120.01810549286 -2.706E-08 5.256E-10 3.877E-07
ETOT 10 -120.01810549380 -9.402E-10 3.101E-11 4.400E-08
ETOT 11 -120.01810549392 -1.246E-10 2.917E-12 1.232E-09
At SCF step 11 vres2 = 1.23E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :tlw_8o_DS2_1WF28
-open ddk wf file :tlw_8o_DS2_1WF29
-open ddk wf file :tlw_8o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.420E-15; max= 29.167E-13
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.86876015E+02 eigvalue= -2.84664903E+01 local= -3.00584895E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.40036212E+02 Hartree= 1.78567501E+01 xc= -8.90380814E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.32405348E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.20018105E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1200181055E+03 Ha. Also 2DEtotal= -0.326585873875E+04 eV
( non-var. 2DEtotal : -1.2001810595E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
- dfpt_looppert: read the DDK wavefunctions from file: tlw_8o_DS2_1WF30
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -60.049689038290 -6.005E+01 1.987E-01 1.527E+03
ETOT 2 -65.013939887595 -4.964E+00 2.303E-03 1.057E+02
ETOT 3 -65.435521139039 -4.216E-01 1.331E-04 6.634E+00
ETOT 4 -65.455915517364 -2.039E-02 1.125E-05 7.601E-02
ETOT 5 -65.456127828891 -2.123E-04 1.661E-07 3.204E-03
ETOT 6 -65.456134452114 -6.623E-06 2.058E-08 1.334E-04
ETOT 7 -65.456134794449 -3.423E-07 1.499E-10 4.096E-06
ETOT 8 -65.456134801692 -7.243E-09 3.635E-12 2.283E-08
ETOT 9 -65.456134801745 -5.376E-11 9.083E-14 1.005E-09
At SCF step 9 vres2 = 1.00E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :tlw_8o_DS2_1WF28
-open ddk wf file :tlw_8o_DS2_1WF29
-open ddk wf file :tlw_8o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.894E-15; max= 90.830E-15
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.86842563E+02 eigvalue= -1.36253211E+01 local= -1.37753248E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.30912264E+02 Hartree= 9.95188387E+00 xc= -4.84048072E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.48807327E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.54561348E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.6545613480E+02 Ha. Also 2DEtotal= -0.178115201008E+04 eV
( non-var. 2DEtotal : -6.5456132164E+01 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 2.078772 0.000000
1 2 -0.000000 0.000000
1 3 0.000000 0.000000
2 1 -0.000000 0.000000
2 2 2.078772 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 2.663512 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 3.077614E+00 -3.914694E-01 -5.624640E-01
1 2 -3.914694E-01 2.625584E+00 3.247387E-01
1 3 7.277074E-01 -4.201421E-01 3.061115E+00
2 1 3.077614E+00 3.914694E-01 5.624640E-01
2 2 3.914694E-01 2.625584E+00 3.247387E-01
2 3 -7.277074E-01 -4.201421E-01 3.061115E+00
3 1 2.399569E+00 3.083953E-17 -2.467162E-17
3 2 1.761618E-17 3.303629E+00 -6.494775E-01
3 3 8.784804E-17 8.402842E-01 3.061115E+00
4 1 -2.355346E+00 -4.667624E-02 -1.301799E+00
4 2 -1.831563E-01 -4.962532E-01 -2.977864E-01
4 3 -1.294327E+00 -1.589022E-01 -1.530558E+00
5 1 -1.060547E+00 9.307090E-01 9.087901E-01
5 2 7.942290E-01 -1.791053E+00 -9.784979E-01
5 3 7.847770E-01 -1.041469E+00 -1.530558E+00
6 1 -8.615061E-01 -6.793127E-01 3.930089E-01
6 2 -8.157928E-01 -1.990093E+00 1.276284E+00
6 3 5.095503E-01 1.200371E+00 -1.530558E+00
7 1 -8.615061E-01 6.793127E-01 -3.930089E-01
7 2 8.157928E-01 -1.990093E+00 1.276284E+00
7 3 -5.095503E-01 1.200371E+00 -1.530558E+00
8 1 -1.060547E+00 -9.307090E-01 -9.087901E-01
8 2 -7.942290E-01 -1.791053E+00 -9.784979E-01
8 3 -7.847770E-01 -1.041469E+00 -1.530558E+00
9 1 -2.355346E+00 4.667624E-02 1.301799E+00
9 2 1.831563E-01 -4.962532E-01 -2.977864E-01
9 3 1.294327E+00 -1.589022E-01 -1.530558E+00
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 11 -5.7643571278 0.0000000000
1 1 2 11 -2.8401878541 0.0000000000
1 1 3 11 -3.2068830312 0.0000000000
2 1 1 11 -2.8401878541 0.0000000000
2 1 2 11 -5.7643571278 0.0000000000
2 1 3 11 3.2068830312 0.0000000000
3 1 1 11 3.3592079849 0.0000000000
3 1 2 11 -3.3592079849 0.0000000000
3 1 3 11 -4.0397032184 0.0000000000
1 2 1 11 -2.9241692737 0.0000000000
1 2 2 11 2.8401878541 0.0000000000
1 2 3 11 3.2068830312 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 11 -0.0000000000 0.0000000000
2 2 2 11 -8.6045449819 0.0000000000
2 2 3 11 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 1 11 -6.7184159698 0.0000000000
3 2 2 11 -3.3592079849 0.0000000000
3 2 3 11 -4.0397032184 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 11 -8.6045449819 0.0000000000
1 3 2 11 0.0000000000 0.0000000000
1 3 3 11 0.0000000000 0.0000000000
2 3 1 11 2.8401878541 0.0000000000
2 3 2 11 -2.9241692737 0.0000000000
2 3 3 11 -3.2068830312 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 1 11 3.3592079849 0.0000000000
3 3 2 11 6.7184159698 0.0000000000
3 3 3 11 -4.0397032184 0.0000000000
1 4 1 11 -51.2162540134 0.0000000000
1 4 2 11 -0.3386453031 0.0000000000
1 4 3 11 -7.4221947993 0.0000000000
2 4 1 11 4.9285478707 0.0000000000
2 4 2 11 -39.1965832051 0.0000000000
2 4 3 11 2.2407366491 0.0000000000
3 4 1 11 -9.5974611902 0.0000000000
3 4 2 11 -1.2704881742 0.0000000000
3 4 3 11 -45.4564072939 0.0000000000
1 5 1 11 -39.5352285082 0.0000000000
1 5 2 11 6.7524776345 0.0000000000
1 5 3 11 5.1814581502 0.0000000000
2 5 1 11 0.3386453031 0.0000000000
2 5 2 11 -50.8776087103 0.0000000000
2 5 3 11 -7.4221947993 0.0000000000
3 5 1 11 1.2704881742 0.0000000000
3 5 2 11 -8.3269730160 0.0000000000
3 5 3 11 -45.4564072939 0.0000000000
1 6 1 11 -44.1251310759 0.0000000000
1 6 2 11 -4.9285478707 0.0000000000
1 6 3 11 2.2407366491 0.0000000000
2 6 1 11 -6.7524776345 0.0000000000
2 6 2 11 -46.2877061427 0.0000000000
2 6 3 11 5.1814581502 0.0000000000
3 6 1 11 8.3269730160 0.0000000000
3 6 2 11 9.5974611902 0.0000000000
3 6 3 11 -45.4564072939 0.0000000000
1 7 1 11 -39.1965832051 0.0000000000
1 7 2 11 4.9285478707 0.0000000000
1 7 3 11 -2.2407366491 0.0000000000
2 7 1 11 -0.3386453031 0.0000000000
2 7 2 11 -51.2162540134 0.0000000000
2 7 3 11 7.4221947993 0.0000000000
3 7 1 11 1.2704881742 0.0000000000
3 7 2 11 9.5974611902 0.0000000000
3 7 3 11 -45.4564072939 0.0000000000
1 8 1 11 -46.2877061427 0.0000000000
1 8 2 11 -6.7524776345 0.0000000000
1 8 3 11 -5.1814581502 0.0000000000
2 8 1 11 -4.9285478707 0.0000000000
2 8 2 11 -44.1251310759 0.0000000000
2 8 3 11 -2.2407366491 0.0000000000
3 8 1 11 -9.5974611902 0.0000000000
3 8 2 11 -8.3269730160 0.0000000000
3 8 3 11 -45.4564072939 0.0000000000
1 9 1 11 -50.8776087103 0.0000000000
1 9 2 11 0.3386453031 0.0000000000
1 9 3 11 7.4221947993 0.0000000000
2 9 1 11 6.7524776345 0.0000000000
2 9 2 11 -39.5352285082 0.0000000000
2 9 3 11 -5.1814581502 0.0000000000
3 9 1 11 8.3269730160 0.0000000000
3 9 2 11 -1.2704881742 0.0000000000
3 9 3 11 -45.4564072939 0.0000000000
1 11 1 1 -5.7643571278 0.0000000000
1 11 2 1 -2.8401878541 0.0000000000
1 11 3 1 3.3592079849 0.0000000000
1 11 1 2 -2.9241692737 0.0000000000
1 11 2 2 -0.0000000000 0.0000000000
1 11 3 2 -6.7184159698 0.0000000000
1 11 1 3 -8.6045449819 0.0000000000
1 11 2 3 2.8401878541 0.0000000000
1 11 3 3 3.3592079849 0.0000000000
1 11 1 4 -51.2162540134 0.0000000000
1 11 2 4 4.9285478707 0.0000000000
1 11 3 4 -9.5974611902 0.0000000000
1 11 1 5 -39.5352285082 0.0000000000
1 11 2 5 0.3386453031 0.0000000000
1 11 3 5 1.2704881742 0.0000000000
1 11 1 6 -44.1251310759 0.0000000000
1 11 2 6 -6.7524776345 0.0000000000
1 11 3 6 8.3269730160 0.0000000000
1 11 1 7 -39.1965832051 0.0000000000
1 11 2 7 -0.3386453031 0.0000000000
1 11 3 7 1.2704881742 0.0000000000
1 11 1 8 -46.2877061427 0.0000000000
1 11 2 8 -4.9285478707 0.0000000000
1 11 3 8 -9.5974611902 0.0000000000
1 11 1 9 -50.8776087103 0.0000000000
1 11 2 9 6.7524776345 0.0000000000
1 11 3 9 8.3269730160 0.0000000000
1 11 1 11 -120.0181059538 0.0000000000
1 11 2 11 -60.0090529769 0.0000000000
1 11 3 11 0.0000000000 0.0000000000
2 11 1 1 -2.8401878541 0.0000000000
2 11 2 1 -5.7643571278 0.0000000000
2 11 3 1 -3.3592079849 0.0000000000
2 11 1 2 2.8401878541 0.0000000000
2 11 2 2 -8.6045449819 0.0000000000
2 11 3 2 -3.3592079849 0.0000000000
2 11 1 3 0.0000000000 0.0000000000
2 11 2 3 -2.9241692737 0.0000000000
2 11 3 3 6.7184159698 0.0000000000
2 11 1 4 -0.3386453031 0.0000000000
2 11 2 4 -39.1965832051 0.0000000000
2 11 3 4 -1.2704881742 0.0000000000
2 11 1 5 6.7524776345 0.0000000000
2 11 2 5 -50.8776087103 0.0000000000
2 11 3 5 -8.3269730160 0.0000000000
2 11 1 6 -4.9285478707 0.0000000000
2 11 2 6 -46.2877061427 0.0000000000
2 11 3 6 9.5974611902 0.0000000000
2 11 1 7 4.9285478707 0.0000000000
2 11 2 7 -51.2162540134 0.0000000000
2 11 3 7 9.5974611902 0.0000000000
2 11 1 8 -6.7524776345 0.0000000000
2 11 2 8 -44.1251310759 0.0000000000
2 11 3 8 -8.3269730160 0.0000000000
2 11 1 9 0.3386453031 0.0000000000
2 11 2 9 -39.5352285082 0.0000000000
2 11 3 9 -1.2704881742 0.0000000000
2 11 1 11 -60.0090529769 0.0000000000
2 11 2 11 -120.0181059538 0.0000000000
2 11 3 11 0.0000000000 0.0000000000
3 11 1 1 -3.2068830312 0.0000000000
3 11 2 1 3.2068830312 0.0000000000
3 11 3 1 -4.0397032184 0.0000000000
3 11 1 2 3.2068830312 0.0000000000
3 11 2 2 0.0000000000 0.0000000000
3 11 3 2 -4.0397032184 0.0000000000
3 11 1 3 0.0000000000 0.0000000000
3 11 2 3 -3.2068830312 0.0000000000
3 11 3 3 -4.0397032184 0.0000000000
3 11 1 4 -7.4221947993 0.0000000000
3 11 2 4 2.2407366491 0.0000000000
3 11 3 4 -45.4564072939 0.0000000000
3 11 1 5 5.1814581502 0.0000000000
3 11 2 5 -7.4221947993 0.0000000000
3 11 3 5 -45.4564072939 0.0000000000
3 11 1 6 2.2407366491 0.0000000000
3 11 2 6 5.1814581502 0.0000000000
3 11 3 6 -45.4564072939 0.0000000000
3 11 1 7 -2.2407366491 0.0000000000
3 11 2 7 7.4221947993 0.0000000000
3 11 3 7 -45.4564072939 0.0000000000
3 11 1 8 -5.1814581502 0.0000000000
3 11 2 8 -2.2407366491 0.0000000000
3 11 3 8 -45.4564072939 0.0000000000
3 11 1 9 7.4221947993 0.0000000000
3 11 2 9 -5.1814581502 0.0000000000
3 11 3 9 -45.4564072939 0.0000000000
3 11 1 11 0.0000000000 0.0000000000
3 11 2 11 0.0000000000 0.0000000000
3 11 3 11 -65.4561321644 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 11 1 11 4.2723473156 -0.0000000000
1 11 2 11 -0.0000000000 -0.0000000000
1 11 3 11 -0.0000000000 -0.0000000000
2 11 1 11 -0.0000000000 -0.0000000000
2 11 2 11 4.2723473155 -0.0000000000
2 11 3 11 -0.0000000000 -0.0000000000
3 11 1 11 -0.0000000000 -0.0000000000
3 11 2 11 -0.0000000000 -0.0000000000
3 11 3 11 3.8899121757 -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 11 3.0776143334 0.0000000000
2 1 1 11 -0.3914694081 0.0000000000
3 1 1 11 0.7277074343 0.0000000000
1 2 1 11 3.0776143334 0.0000000000
2 2 1 11 0.3914694081 0.0000000000
3 2 1 11 -0.7277074343 0.0000000000
1 3 1 11 2.3995694290 0.0000000000
2 3 1 11 0.0000000000 0.0000000000
3 3 1 11 0.0000000000 0.0000000000
1 4 1 11 -2.3553461600 0.0000000000
2 4 1 11 -0.1831562754 0.0000000000
3 4 1 11 -1.2943273222 0.0000000000
1 5 1 11 -1.0605468442 0.0000000000
2 5 1 11 0.7942289687 0.0000000000
3 5 1 11 0.7847770053 0.0000000000
1 6 1 11 -0.8615060514 0.0000000000
2 6 1 11 -0.8157927536 0.0000000000
3 6 1 11 0.5095503169 0.0000000000
1 7 1 11 -0.8615060514 0.0000000000
2 7 1 11 0.8157927536 0.0000000000
3 7 1 11 -0.5095503169 0.0000000000
1 8 1 11 -1.0605468442 0.0000000000
2 8 1 11 -0.7942289687 0.0000000000
3 8 1 11 -0.7847770053 0.0000000000
1 9 1 11 -2.3553461600 0.0000000000
2 9 1 11 0.1831562754 0.0000000000
3 9 1 11 1.2943273222 0.0000000000
1 1 2 11 -0.3914694081 0.0000000000
2 1 2 11 2.6255843971 0.0000000000
3 1 2 11 -0.4201420831 0.0000000000
1 2 2 11 0.3914694081 0.0000000000
2 2 2 11 2.6255843971 0.0000000000
3 2 2 11 -0.4201420831 0.0000000000
1 3 2 11 0.0000000000 0.0000000000
2 3 2 11 3.3036293016 0.0000000000
3 3 2 11 0.8402841661 0.0000000000
1 4 2 11 -0.0466762352 0.0000000000
2 4 2 11 -0.4962532105 0.0000000000
3 4 2 11 -0.1589022027 0.0000000000
1 5 2 11 0.9307090089 0.0000000000
2 5 2 11 -1.7910525262 0.0000000000
3 5 2 11 -1.0414692405 0.0000000000
1 6 2 11 -0.6793127134 0.0000000000
2 6 2 11 -1.9900933190 0.0000000000
3 6 2 11 1.2003714431 0.0000000000
1 7 2 11 0.6793127134 0.0000000000
2 7 2 11 -1.9900933190 0.0000000000
3 7 2 11 1.2003714431 0.0000000000
1 8 2 11 -0.9307090089 0.0000000000
2 8 2 11 -1.7910525262 0.0000000000
3 8 2 11 -1.0414692405 0.0000000000
1 9 2 11 0.0466762352 0.0000000000
2 9 2 11 -0.4962532105 0.0000000000
3 9 2 11 -0.1589022027 0.0000000000
1 1 3 11 -0.5624639912 0.0000000000
2 1 3 11 0.3247387367 0.0000000000
3 1 3 11 3.0611154513 0.0000000000
1 2 3 11 0.5624639912 0.0000000000
2 2 3 11 0.3247387367 0.0000000000
3 2 3 11 3.0611154513 0.0000000000
1 3 3 11 -0.0000000000 0.0000000000
2 3 3 11 -0.6494774734 0.0000000000
3 3 3 11 3.0611154513 0.0000000000
1 4 3 11 -1.3017990583 0.0000000000
2 4 3 11 -0.2977864100 0.0000000000
3 4 3 11 -1.5305577289 0.0000000000
1 5 3 11 0.9087901251 0.0000000000
2 5 3 11 -0.9784978501 0.0000000000
3 5 3 11 -1.5305577289 0.0000000000
1 6 3 11 0.3930089331 0.0000000000
2 6 3 11 1.2762842601 0.0000000000
3 6 3 11 -1.5305577289 0.0000000000
1 7 3 11 -0.3930089331 0.0000000000
2 7 3 11 1.2762842601 0.0000000000
3 7 3 11 -1.5305577289 0.0000000000
1 8 3 11 -0.9087901251 0.0000000000
2 8 3 11 -0.9784978501 0.0000000000
3 8 3 11 -1.5305577289 0.0000000000
1 9 3 11 1.3017990583 0.0000000000
2 9 3 11 -0.2977864100 0.0000000000
3 9 3 11 -1.5305577289 0.0000000000
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 9, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 526, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 10, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : get1wf/=0, take file _1WF from output of DATASET 4.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
mkfilename : getdkdk/=0, take file _1WF from output of DATASET 3.
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.1743787 0.0000000 0.0000000 G(1)= 0.1089992 0.0629307 0.0000000
R(2)= -4.5871893 7.9452450 0.0000000 G(2)= 0.0000000 0.1258614 0.0000000
R(3)= 0.0000000 0.0000000 10.1103953 G(3)= 0.0000000 0.0000000 0.0989081
Unit cell volume ucvol= 7.3697388E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15279
The list of irreducible elements of the spatial-dispersion third-order energy derivatives is:
(in reduced coordinates except for strain pert.)
i1dir i1pert i2dir i2pert i3dir i3pert
1) 1 11 2 11 1 17
2) 1 11 1 11 2 17
3) 1 11 2 11 2 17
4) 1 11 3 11 2 17
5) 1 11 2 11 3 17
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tlw_8o_DS1_WFK
================================================================================
==> Compute spatial-dispersion 3rd-order energy derivatives <==
-inwffil : will read wavefunctions from disk file tlw_8o_DS4_1WF31
-inwffil : will read wavefunctions from disk file tlw_8o_DS4_1WF31
LONGWAVE : perts : 11.1 / 11.1 / 17.2
-inwffil : will read wavefunctions from disk file tlw_8o_DS4_1WF32
LONGWAVE : perts : 11.1 / 11.2 / 17.1
LONGWAVE : perts : 11.1 / 11.2 / 17.2
LONGWAVE : perts : 11.1 / 11.2 / 17.3
-inwffil : will read wavefunctions from disk file tlw_8o_DS4_1WF33
LONGWAVE : perts : 11.1 / 11.3 / 17.2
-- Spatial-dispersion 3rd-order derivatives completed --
Natural optical activity tensor, in cartesian coordinates,
(1/ucvol factor not included),
efidir1 efidir2 qgrdir real part imaginary part
1 1 1 -0.0000000000 0.0000000000
1 2 1 -0.0000028185 0.0000000000
1 3 1 -0.0000000000 0.0000000000
2 1 1 0.0000028185 0.0000000000
2 2 1 -0.0000000000 0.0000000000
2 3 1 -250.2060294991 0.0000000000
3 1 1 -0.0000000000 0.0000000000
3 2 1 250.2060294991 0.0000000000
3 3 1 -0.0000000000 0.0000000000
1 1 2 -0.0000000000 0.0000000000
1 2 2 0.0000015890 0.0000000000
1 3 2 250.2060294991 0.0000000000
2 1 2 -0.0000015890 0.0000000000
2 2 2 -0.0000000000 0.0000000000
2 3 2 -0.0000000000 0.0000000000
3 1 2 -250.2060294991 0.0000000000
3 2 2 -0.0000000000 0.0000000000
3 3 2 -0.0000000000 0.0000000000
1 1 3 -0.0000000000 0.0000000000
1 2 3 -35.8268097425 0.0000000000
1 3 3 -0.0000000000 0.0000000000
2 1 3 35.8268097425 0.0000000000
2 2 3 -0.0000000000 0.0000000000
2 3 3 -0.0000000000 0.0000000000
3 1 3 -0.0000000000 0.0000000000
3 2 3 -0.0000000000 0.0000000000
3 3 3 -0.0000000000 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.1743786972E+00 9.1743786972E+00 1.0110395292E+01 Bohr
amu 1.59994000E+01 2.80855000E+01
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
etotal1 -9.8585501915E+01
etotal2 -1.6947318621E+01
etotal3 -3.3920395761E+01
etotal4 -6.5456134802E+01
etotal5 0.0000000000E+00
fcart1 -4.2454354502E-03 -7.3533099000E-03 7.7098821155E-19
-4.2454354502E-03 7.3533099000E-03 7.7098821155E-19
8.4908709004E-03 1.7983792950E-19 7.7098821155E-19
3.2792496380E-02 -7.0392535331E-02 -4.3523972957E-02
4.4565475643E-02 6.3595402584E-02 -4.3523972957E-02
-7.7357972023E-02 6.7971327468E-03 -4.3523972957E-02
-7.7357972023E-02 -6.7971327468E-03 4.3523972957E-02
4.4565475643E-02 -6.3595402584E-02 4.3523972957E-02
3.2792496380E-02 7.0392535331E-02 4.3523972957E-02
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk1 0
getddk2 0
getddk3 2
getddk4 2
getddk5 2
getdkdk1 0
getdkdk2 0
getdkdk3 0
getdkdk4 0
getdkdk5 3
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 4
get1wf1 0
get1wf2 0
get1wf3 0
get1wf4 0
get1wf5 4
iscf1 7
iscf2 -3
iscf3 -3
iscf4 7
iscf5 7
ixc -1012
jdtset 1 2 3 4 5
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptopt5 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.83487574E+01
lw_natopt1 0
lw_natopt2 0
lw_natopt3 0
lw_natopt4 0
lw_natopt5 1
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkmem4 4
P mkmem5 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mkqmem4 4
P mkqmem5 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
P mk1mem4 4
P mk1mem5 4
natom 9
nband1 24
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 24 24 24
nkpt1 2
nkpt2 4
nkpt3 4
nkpt4 4
nkpt5 4
nstep 80
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 10
prepalw1 0
prepalw2 0
prepalw3 0
prepalw4 4
prepalw5 0
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 0
rfelfd1 0
rfelfd2 2
rfelfd3 0
rfelfd4 3
rfelfd5 0
rf2_dkdk1 0
rf2_dkdk2 0
rf2_dkdk3 3
rf2_dkdk4 0
rf2_dkdk5 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 152
strten1 6.2282613138E-03 6.2282613140E-03 6.0085509096E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.3333333
-0.0000000 -0.0000000 0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.3333333 -0.0000000 -0.0000000 0.3333333
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 2 2 2 1 1 1 1 1 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.25000 0.25000 0.25000 0.25000
wtk4 0.25000 0.25000 0.25000 0.25000
wtk5 0.25000 0.25000 0.25000 0.25000
xangst 1.2970688705E+00 2.2465891846E+00 -1.0999824011E-16
-1.1303671843E+00 1.9578533944E+00 3.5667938389E+00
2.2607343686E+00 -3.1119126379E-16 1.7833969195E+00
3.3169135317E-01 1.7327798841E+00 4.1757652636E+00
7.6095897940E-01 3.6253057750E+00 6.0897142469E-01
-1.0926503326E+00 3.0507994989E+00 2.3923683441E+00
1.3347857222E+00 1.1536430801E+00 1.1744254948E+00
3.1883950342E+00 5.7913680398E-01 2.9578224142E+00
2.7591274079E+00 2.4716626949E+00 4.7412193337E+00
xcart 2.4511049407E+00 4.2454382919E+00 -2.0786654891E-16
-2.1360844079E+00 3.6998067237E+00 6.7402635280E+00
4.2721688158E+00 -5.8806626351E-16 3.3701317640E+00
6.2680581814E-01 3.2744794295E+00 7.8910527434E+00
1.4380040694E+00 6.8508350627E+00 1.1507892154E+00
-2.0648098876E+00 5.7651755392E+00 4.5209209794E+00
2.5223794610E+00 2.1800694765E+00 2.2193425486E+00
6.0251934180E+00 1.0944099530E+00 5.5894743126E+00
5.2139951667E+00 4.6707655862E+00 8.9596060766E+00
xred 5.3433698817E-01 5.3433698817E-01 -2.0559685641E-17
-7.7922717491E-17 4.6566301183E-01 6.6666666667E-01
4.6566301183E-01 -7.4014868308E-17 3.3333333333E-01
2.7438668942E-01 4.1213070497E-01 7.8048904276E-01
5.8786929503E-01 8.6225598445E-01 1.1382237610E-01
1.3774401555E-01 7.2561331058E-01 4.4715570943E-01
4.1213070497E-01 2.7438668942E-01 2.1951095724E-01
7.2561331058E-01 1.3774401555E-01 5.5284429057E-01
8.6225598445E-01 5.8786929503E-01 8.8617762390E-01
znucl 8.00000 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 27.5 wall= 30.0
================================================================================
Calculation completed.
.Delivered 27 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 27.5 wall= 30.0
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