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Version 4.7.x of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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.
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 : Sun 29 Jan 2006.
- input file -> ../tK.in
- output file -> tK0.out
- root for input files -> tK.i
- root for output files -> tK0.o
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc = 1
lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1
P mgfft = 24 mkmem = 2 mpssoang= 2 mpw = 234
mqgrid = 1201 natom = 4 nfft = 5400 nkpt = 2
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 1.824 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.043 Mbytes.
================================================================================
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 ixc = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 24
P mkmem = 8 mkqmem = 8 mk1mem = 8 mpssoang= 2
mpw = 234 mqgrid = 1201 natom = 4 nfft = 5400
nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 1
================================================================================
P This job should need less than 2.532 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.231 Mbytes ; DEN or POT disk file : 0.043 Mbytes.
================================================================================
DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 24
P mkmem = 8 mkqmem = 8 mk1mem = 8 mpssoang= 2
mpw = 234 mqgrid = 1201 natom = 4 nfft = 5400
nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 1
================================================================================
P This job should need less than 2.944 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.231 Mbytes ; DEN or POT disk file : 0.043 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.5526000000E+00 7.5526000000E+00 1.2333300000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
ecut 4.00000000E+00 Hartree
getddk1 0
getddk2 2
getddk3 2
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
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
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
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
kptrlen 1.51052000E+01
kptopt1 1
kptopt2 3
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
P mkmem1 2
P mkmem2 8
P mkmem3 8
P mkqmem1 2
P mkqmem2 8
P mkqmem3 8
P mk1mem1 2
P mk1mem2 8
P mk1mem3 8
natom 4
nband1 8
nband2 8
nband3 8
ndtset 3
ngfft 15 15 24
ngroup_rf 2
nkpt1 2
nkpt2 8
nkpt3 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 12
ntypat 2
occ1 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
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
paral_rf 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 4
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
typat 1 1 2 2
wtk1 0.25000 0.75000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.1537374611E+00 1.9983319011E+00 5.7358888439E-03
1.1537374611E+00 1.9983319011E+00 3.2689865358E+00
-1.1537374611E+00 1.9983319011E+00 2.4417742512E+00
1.1537374611E+00 1.9983319011E+00 5.7050248982E+00
xcart -2.1802478215E+00 3.7763000000E+00 1.0839258998E-02
2.1802478215E+00 3.7763000000E+00 6.1774892590E+00
-2.1802478215E+00 3.7763000000E+00 4.6142845939E+00
2.1802478215E+00 3.7763000000E+00 1.0780934594E+01
xred 3.3333333333E-01 6.6666666667E-01 8.7886121300E-04
6.6666666667E-01 3.3333333333E-01 5.0087886121E-01
3.3333333333E-01 6.6666666667E-01 3.7413219446E-01
6.6666666667E-01 3.3333333333E-01 8.7413219446E-01
znucl 31.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+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= 15 15 24
ecut(hartree)= 4.000 => boxcut(ratio)= 2.06590
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Pspdir/PseudosTM_pwteter/31ga.pspnc
- pspatm: opening atomic psp file ../../Pspdir/PseudosTM_pwteter/31ga.pspnc
- Troullier-Martins psp for element Ga Thu Oct 27 17:36:43 EDT 1994
31.00000 3.00000 940714 znucl, zion, pspdat
1 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.570 15.885 0 1.9956558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.122 7.249 1 1.9956558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.57649862033350 0.14924926558032 2.22766011456380 rchrg,fchrg,qchrg
pspatm : epsatm= 27.06235248
--- l ekb(1:nproj) -->
1 2.537532
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Pspdir/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file ../../Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
1.73658085E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
setup2: Arith. and geom. avg. npw (full set) are 233.750 233.750
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -21.311622728215 -2.131E+01 3.111E-03 6.607E+00 6.550E-04 6.550E-04
ETOT 2 -21.333832780110 -2.221E-02 1.136E-05 2.210E-01 9.998E-05 5.551E-04
ETOT 3 -21.334225169403 -3.924E-04 2.220E-06 1.538E-01 2.794E-04 8.344E-04
ETOT 4 -21.334541242112 -3.161E-04 9.605E-07 1.430E-02 6.554E-04 1.790E-04
ETOT 5 -21.334563462118 -2.222E-05 1.067E-07 1.352E-03 2.817E-05 1.509E-04
ETOT 6 -21.334564711911 -1.250E-06 2.987E-09 2.431E-04 1.134E-05 1.395E-04
ETOT 7 -21.334564949456 -2.375E-07 7.983E-10 3.598E-05 1.116E-06 1.406E-04
ETOT 8 -21.334564958187 -8.731E-09 4.037E-11 2.047E-05 5.216E-07 1.412E-04
ETOT 9 -21.334564980274 -2.209E-08 1.074E-10 3.059E-06 1.664E-06 1.428E-04
ETOT 10 -21.334564984654 -4.380E-09 1.962E-11 9.987E-09 7.087E-07 1.435E-04
ETOT 11 -21.334564984662 -7.933E-12 9.524E-14 4.235E-09 9.735E-08 1.436E-04
ETOT 12 -21.334564984669 -6.981E-12 6.150E-14 3.735E-10 6.410E-08 1.437E-04
ETOT 13 -21.334564984670 -8.420E-13 5.015E-15 1.627E-11 4.316E-09 1.437E-04
At SCF step 13 vres2 = 1.63E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54216882E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.54216882E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.63290367E-04 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.7933E-15; max= 5.0146E-15
0.0000 0.0000 0.2500 1 5.01458E-15 kpt; spin; max resid(k); each band:
4.80E-15 3.81E-15 3.78E-15 5.01E-15 4.74E-17 3.46E-17 5.07E-16 4.90E-16
0.5000 0.0000 0.2500 1 2.99856E-15 kpt; spin; max resid(k); each band:
2.49E-15 1.20E-15 1.09E-15 3.00E-15 1.56E-15 5.69E-17 7.86E-16 3.38E-17
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000878861213
0.666666666667 0.333333333333 0.500878861213
0.333333333333 0.666666666667 0.374132194455
0.666666666667 0.333333333333 0.874132194455
rms dE/dt= 1.0232E-03; max dE/dt= 1.7724E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.001772260701
2 0.000000000000 0.000000000000 -0.001772260701
3 0.000000000000 0.000000000000 0.001772361038
4 0.000000000000 0.000000000000 0.001772361038
cartesian coordinates (angstrom) at end:
1 -1.15373746105573 1.99833190114404 0.00573588884386
2 1.15373746105573 1.99833190114404 3.26898653582367
3 -1.15373746105573 1.99833190114404 2.44177425122252
4 1.15373746105573 1.99833190114404 5.70502489820234
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00014370126966
2 0.00000000000000 0.00000000000000 0.00014370126966
3 0.00000000000000 0.00000000000000 -0.00014370126966
4 0.00000000000000 0.00000000000000 -0.00014370126966
frms,max,avg= 8.2965967E-05 1.4370127E-04 0.000E+00 0.000E+00 -4.068E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00738941591239
2 0.00000000000000 0.00000000000000 0.00738941591239
3 0.00000000000000 0.00000000000000 -0.00738941591239
4 0.00000000000000 0.00000000000000 -0.00738941591239
frms,max,avg= 4.2662813E-03 7.3894159E-03 0.000E+00 0.000E+00 -2.092E-07 e/A
length scales= 7.552600000000 7.552600000000 12.333300000000 bohr
= 3.996663802288 3.996663802288 6.526501293960 angstroms
Fermi (or HOMO) energy (hartree) = -0.01139 Average Vxc (hartree)= -0.34928
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.45280 -0.41349 -0.21513 -0.07792 -0.04091 -0.04091 -0.01139 -0.01139
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.39985 -0.37940 -0.24812 -0.22222 -0.12499 -0.09004 -0.07149 -0.05325
,Min el dens= 1.5084E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2083
, next min= 1.5084E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.7083
,Max el dens= 9.3858E-02 el/bohr^3 at reduced coord. 0.8667 0.4667 0.9167
, next max= 9.3858E-02 el/bohr^3 at reduced coord. 0.6000 0.4667 0.9167
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.02877798659927E+00
Hartree energy = 1.69425861567089E+00
XC energy = -9.75955117471248E+00
Ewald energy = -1.68251609438580E+01
PspCore energy = 2.85031010194750E+00
Loc. psp. energy= -5.60078846106184E+00
NL psp energy= 2.77588890744988E-01
>>>>>>>>> Etotal= -2.13345649846697E+01
Other information on the energy :
Total energy(eV)= -5.80543050938085E+02 ; Band energy (Ha)= -3.0160126339E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54216882E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.54216882E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.63290367E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0510E+01 GPa]
- sigma(1 1)= 7.47931790E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.47931790E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.65725726E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
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)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 24
ecut(hartree)= 4.000 => boxcut(ratio)= 2.06590
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 5
2) idir= 2 ipert= 5
3) idir= 3 ipert= 5
================================================================================
--------------------------------------------------------------------------------
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.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
P newkpt: treating 8 bands with npw= 233 for ikpt= 5
P newkpt: treating 8 bands with npw= 234 for ikpt= 6
P newkpt: treating 8 bands with npw= 234 for ikpt= 7
P newkpt: treating 8 bands with npw= 234 for ikpt= 8
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -28.406839492523 -2.841E+01 1.413E-01 0.000E+00
ETOT 2 -28.562135845483 -1.553E-01 1.103E-03 0.000E+00
ETOT 3 -28.563843016438 -1.707E-03 1.560E-05 0.000E+00
ETOT 4 -28.563874426232 -3.141E-05 3.243E-07 0.000E+00
ETOT 5 -28.563875058352 -6.321E-07 6.055E-09 0.000E+00
ETOT 6 -28.563875071679 -1.333E-08 1.865E-10 0.000E+00
ETOT 7 -28.563875071679 7.105E-15 8.786E-11 0.000E+00
At SCF step 7 max residual= 8.79E-11 < tolwfr= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.1592E-11; max= 8.7864E-11
0.0000 0.0000 0.2500 1 8.50800E-11 kpt; spin; max resid(k); each band:
2.65E-11 8.17E-11 1.18E-11 1.09E-11 3.19E-11 8.51E-11 4.56E-11 2.67E-11
0.5000 0.0000 0.2500 1 8.78640E-11 kpt; spin; max resid(k); each band:
9.61E-12 8.79E-11 4.42E-11 3.82E-11 4.29E-11 2.43E-11 1.60E-11 8.00E-12
0.0000 0.5000 0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.5000 0.5000 0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.0000 0.0000 -0.2500 1 8.50800E-11 kpt; spin; max resid(k); each band:
2.65E-11 8.17E-11 1.18E-11 1.09E-11 3.19E-11 8.51E-11 4.56E-11 2.67E-11
0.5000 0.0000 -0.2500 1 8.78640E-11 kpt; spin; max resid(k); each band:
9.61E-12 8.79E-11 4.42E-11 3.82E-11 4.29E-11 2.43E-11 1.60E-11 8.00E-12
0.0000 0.5000 -0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.5000 0.5000 -0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
dfpt_looppert : ek2= 2.9529458503E+01
f-sum rule ratio= 1.9266968630E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, 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
kpt# 2, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 8, wtk= 0.12500, 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
kpt# 6, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.22631567E+02 eigvalue= 1.20856930E+01 local= -1.13069282E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.68943151E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.91579453E+00 enl1= -2.33332102E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.85638751E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2856387507E+02 Ha. Also 2DEtotal= -0.777262587385E+03 eV
( non-var. 2DEtotal : -2.8563823582E+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.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
P newkpt: treating 8 bands with npw= 233 for ikpt= 5
P newkpt: treating 8 bands with npw= 234 for ikpt= 6
P newkpt: treating 8 bands with npw= 234 for ikpt= 7
P newkpt: treating 8 bands with npw= 234 for ikpt= 8
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -28.454392794268 -2.845E+01 1.626E-01 0.000E+00
ETOT 2 -28.562997735833 -1.086E-01 1.196E-03 0.000E+00
ETOT 3 -28.563862536897 -8.648E-04 1.599E-05 0.000E+00
ETOT 4 -28.563874934108 -1.240E-05 2.005E-07 0.000E+00
ETOT 5 -28.563875138622 -2.045E-07 5.305E-09 0.000E+00
ETOT 6 -28.563875142168 -3.546E-09 8.786E-11 0.000E+00
At SCF step 6 max residual= 8.79E-11 < tolwfr= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.2790E-11; max= 8.7864E-11
0.0000 0.0000 0.2500 1 8.17287E-11 kpt; spin; max resid(k); each band:
2.65E-11 8.17E-11 1.18E-11 1.09E-11 4.12E-11 5.29E-11 7.45E-11 5.90E-11
0.5000 0.0000 0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.0000 0.5000 0.2500 1 8.78640E-11 kpt; spin; max resid(k); each band:
9.61E-12 8.79E-11 4.42E-11 3.82E-11 4.29E-11 2.43E-11 1.60E-11 8.00E-12
0.5000 0.5000 0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.0000 0.0000 -0.2500 1 8.17287E-11 kpt; spin; max resid(k); each band:
2.65E-11 8.17E-11 1.18E-11 1.09E-11 4.12E-11 5.29E-11 7.45E-11 5.90E-11
0.5000 0.0000 -0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
0.0000 0.5000 -0.2500 1 8.78640E-11 kpt; spin; max resid(k); each band:
9.61E-12 8.79E-11 4.42E-11 3.82E-11 4.29E-11 2.43E-11 1.60E-11 8.00E-12
0.5000 0.5000 -0.2500 1 6.09080E-11 kpt; spin; max resid(k); each band:
7.64E-12 6.09E-11 1.51E-11 3.38E-11 5.14E-11 2.25E-11 9.46E-12 9.00E-12
dfpt_looppert : ek2= 2.9529458503E+01
f-sum rule ratio= 1.9266984719E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, 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
kpt# 2, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 8, wtk= 0.12500, 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
kpt# 6, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.22631801E+02 eigvalue= 1.20857081E+01 local= -1.13069497E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.68943626E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.91580763E+00 enl1= -2.33332145E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.85638751E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2856387514E+02 Ha. Also 2DEtotal= -0.777262589304E+03 eV
( non-var. 2DEtotal : -2.8563847359E+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.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
P newkpt: treating 8 bands with npw= 233 for ikpt= 5
P newkpt: treating 8 bands with npw= 234 for ikpt= 6
P newkpt: treating 8 bands with npw= 234 for ikpt= 7
P newkpt: treating 8 bands with npw= 234 for ikpt= 8
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.6811012269765 -3.681E+00 4.578E-03 0.000E+00
ETOT 2 -3.6835163505708 -2.415E-03 4.290E-06 0.000E+00
ETOT 3 -3.6835189548438 -2.604E-06 5.602E-09 0.000E+00
ETOT 4 -3.6835189590385 -4.195E-09 6.964E-11 0.000E+00
At SCF step 4 max residual= 6.96E-11 < tolwfr= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.8564E-11; max= 6.9639E-11
0.0000 0.0000 0.2500 1 6.96387E-11 kpt; spin; max resid(k); each band:
1.09E-11 6.96E-11 3.95E-11 6.80E-11 1.81E-11 1.81E-11 1.33E-11 1.33E-11
0.5000 0.0000 0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
0.0000 0.5000 0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
0.5000 0.5000 0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
0.0000 0.0000 -0.2500 1 6.96387E-11 kpt; spin; max resid(k); each band:
1.09E-11 6.96E-11 3.95E-11 6.80E-11 1.81E-11 1.81E-11 1.33E-11 1.33E-11
0.5000 0.0000 -0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
0.0000 0.5000 -0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
0.5000 0.5000 -0.2500 1 5.81689E-11 kpt; spin; max resid(k); each band:
4.70E-11 5.82E-11 3.09E-11 4.72E-11 2.47E-11 5.37E-11 5.68E-11 9.30E-12
dfpt_looppert : ek2= 8.3052196703E+00
f-sum rule ratio= 8.8237829572E-01
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.04863 -0.08919 0.19217 -0.32079 0.03847 0.03847 -0.05682 -0.05682
kpt# 2, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.03104 -0.03032 -0.00488 -0.08924 0.16912 0.04547 0.10296 -0.07676
kpt# 3, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.03104 -0.03032 -0.00488 -0.08924 0.16912 0.04547 0.10296 -0.07676
kpt# 4, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.03104 -0.03032 -0.00488 -0.08924 0.16912 0.04547 0.10296 -0.07676
kpt# 5, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.04863 0.08919 -0.19217 0.32079 -0.03847 -0.03847 0.05682 0.05682
kpt# 6, nband= 8, wtk= 0.12500, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
-0.03104 0.03032 0.00488 0.08924 -0.16912 -0.04547 -0.10296 0.07676
kpt# 7, nband= 8, wtk= 0.12500, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
-0.03104 0.03032 0.00488 0.08924 -0.16912 -0.04547 -0.10296 0.07676
kpt# 8, nband= 8, wtk= 0.12500, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
-0.03104 0.03032 0.00488 0.08924 -0.16912 -0.04547 -0.10296 0.07676
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.03196211E+01 eigvalue= 1.43416036E+00 local= -8.40984027E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -7.32834558E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.39556953E-01 enl1= -3.86714789E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.68351896E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3683518959E+01 Ha. Also 2DEtotal= -0.100233650707E+03 eV
( non-var. 2DEtotal : -3.6835085286E+00 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 8.3155565480 0.0000000000
1 2 -0.0000093584 0.0000000000
1 3 -0.0000000012 0.0000000000
2 1 -0.0000093584 0.0000000000
2 2 8.3155462760 0.0000000000
2 3 -0.0000000002 0.0000000000
3 1 -0.0000000012 0.0000000000
3 2 -0.0000000002 0.0000000000
3 3 2.2838757865 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 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)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 24
ecut(hartree)= 4.000 => boxcut(ratio)= 2.06590
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 3
4) idir= 3 ipert= 3
5) idir= 1 ipert= 6
6) idir= 3 ipert= 6
7) idir= 1 ipert= 7
8) idir= 2 ipert= 7
9) idir= 3 ipert= 7
10) idir= 1 ipert= 8
11) idir= 2 ipert= 8
12) idir= 3 ipert= 8
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 6 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 7.6335068577642 -2.606E+01 2.400E-02 6.163E+02
ETOT 2 4.6794635221943 -2.954E+00 1.174E-03 8.768E+00
ETOT 3 4.6424354896087 -3.703E-02 1.958E-04 5.743E-01
ETOT 4 4.6406021783785 -1.833E-03 3.000E-06 2.630E-02
ETOT 5 4.6405277751018 -7.440E-05 3.336E-07 5.935E-04
ETOT 6 4.6405259407349 -1.834E-06 1.123E-08 7.009E-05
ETOT 7 4.6405258475733 -9.316E-08 2.025E-09 4.290E-05
ETOT 8 4.6405257339076 -1.137E-07 2.701E-10 4.885E-06
ETOT 9 4.6405257226594 -1.125E-08 9.066E-12 1.936E-07
ETOT 10 4.6405257220389 -6.205E-10 1.375E-12 9.782E-09
ETOT 11 4.6405257220081 -3.082E-11 4.789E-14 3.473E-10
ETOT 12 4.6405257220071 -9.557E-13 8.903E-15 6.636E-12
At SCF step 12 vres2 = 6.64E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.5584E-16; max= 8.9028E-15
0.0000 0.0000 0.2500 1 8.90281E-15 kpt; spin; max resid(k); each band:
5.16E-17 5.19E-17 3.27E-17 2.98E-16 3.82E-17 1.67E-15 1.10E-16 8.90E-15
0.5000 0.0000 0.2500 1 3.26451E-16 kpt; spin; max resid(k); each band:
3.82E-17 3.08E-17 1.35E-16 1.01E-16 9.69E-17 7.01E-17 3.26E-16 2.19E-16
0.0000 0.5000 0.2500 1 5.25761E-16 kpt; spin; max resid(k); each band:
5.63E-17 5.10E-17 3.75E-17 3.07E-17 4.62E-17 2.53E-16 1.50E-16 5.26E-16
0.5000 0.5000 0.2500 1 3.41739E-16 kpt; spin; max resid(k); each band:
3.75E-17 2.80E-17 1.30E-16 1.12E-16 3.42E-16 7.04E-17 3.29E-16 2.16E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.88179079E+01 eigvalue= 3.32862917E+00 local= -7.11415338E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.65881216E+01 Hartree= 5.22872134E+00 xc= -2.09820307E+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= 8.87203088E-01 enl1= -1.51208918E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.90501058E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.15473152E+01 fr.nonlo= 7.82624521E-01 Ewald= 1.17162147E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -7.35009679E+00 frxc 2 = 6.99457383E+00
Resulting in :
2DEtotal= 0.4640525722E+01 Ha. Also 2DEtotal= 0.126275129704E+03 eV
(2DErelax= -2.9050105750E+01 Ha. 2DEnonrelax= 3.3690631472E+01 Ha)
( non-var. 2DEtotal : 4.6405260840E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 237.37248517146 1.253E+02 8.728E-02 1.102E+05
ETOT 2 22.246142680720 -2.151E+02 1.903E-02 2.515E+03
ETOT 3 18.751188603455 -3.495E+00 3.691E-04 2.340E+03
ETOT 4 16.223226484466 -2.528E+00 8.460E-04 1.369E+03
ETOT 5 14.075303966555 -2.148E+00 7.645E-04 3.720E+01
ETOT 6 14.013210770210 -6.209E-02 2.149E-05 1.729E+00
ETOT 7 14.011830255832 -1.381E-03 8.700E-07 7.846E-01
ETOT 8 14.010888179286 -9.421E-04 1.411E-07 1.250E-01
ETOT 9 14.010820792310 -6.739E-05 1.791E-08 4.840E-02
ETOT 10 14.010774268658 -4.652E-05 3.083E-08 2.718E-02
ETOT 11 14.010727991752 -4.628E-05 1.565E-08 5.561E-05
ETOT 12 14.010727858083 -1.337E-07 1.180E-10 5.176E-06
ETOT 13 14.010727856041 -2.041E-09 1.735E-12 4.455E-06
ETOT 14 14.010727852326 -3.716E-09 1.771E-12 2.195E-06
ETOT 15 14.010727849140 -3.186E-09 5.954E-13 2.624E-07
ETOT 16 14.010727848790 -3.496E-10 1.543E-13 2.588E-09
ETOT 17 14.010727848788 -2.373E-12 1.034E-15 7.487E-10
ETOT 18 14.010727848786 -1.279E-12 1.066E-15 2.325E-10
ETOT 19 14.010727848786 -3.268E-13 1.006E-16 1.983E-11
At SCF step 19 vres2 = 1.98E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8711E-17; max= 1.0060E-16
0.0000 0.0000 0.2500 1 1.00595E-16 kpt; spin; max resid(k); each band:
4.24E-18 4.56E-18 8.49E-18 1.01E-16 4.58E-18 4.58E-18 5.02E-18 5.01E-18
0.5000 0.0000 0.2500 1 8.39738E-17 kpt; spin; max resid(k); each band:
2.11E-18 1.62E-17 2.96E-18 4.69E-18 3.01E-17 1.21E-17 8.40E-17 1.02E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.02297529E+01 eigvalue= 1.06463985E+01 local= -2.27827061E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.92401583E+02 Hartree= 3.38116101E+01 xc= -6.30921795E+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= 2.48788121E+00 enl1= -3.76585500E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.80837196E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.05388358E+01 fr.nonlo= 2.24397706E+00 Ewald= 5.98713482E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.97931100E+01 frxc 2 = 1.92333964E+01
Resulting in :
2DEtotal= 0.1401072785E+02 Ha. Also 2DEtotal= 0.381251302618E+03 eV
(2DErelax= -9.8083719557E+01 Ha. 2DEnonrelax= 1.1209444741E+02 Ha)
( non-var. 2DEtotal : 1.4010728254E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 44.346509268594 -4.775E+01 1.164E-01 6.823E+03
ETOT 2 6.9947752431497 -3.735E+01 4.827E-02 3.308E+02
ETOT 3 4.8332256493987 -2.162E+00 2.261E-03 4.232E+01
ETOT 4 4.5861412326689 -2.471E-01 2.122E-03 3.457E+00
ETOT 5 4.5691190596050 -1.702E-02 4.254E-05 1.122E-01
ETOT 6 4.5686877793588 -4.313E-04 1.565E-06 4.945E-03
ETOT 7 4.5686711922882 -1.659E-05 2.508E-07 4.907E-03
ETOT 8 4.5686515683448 -1.962E-05 7.848E-08 3.684E-04
ETOT 9 4.5686498246935 -1.744E-06 7.029E-09 7.537E-06
ETOT 10 4.5686497714330 -5.326E-08 4.379E-10 1.028E-06
ETOT 11 4.5686497728513 1.418E-09 1.859E-10 2.549E-06
ETOT 12 4.5686497654159 -7.435E-09 2.366E-11 2.002E-07
ETOT 13 4.5686497649856 -4.303E-10 3.125E-12 3.759E-08
ETOT 14 4.5686497648231 -1.625E-10 3.008E-13 3.100E-09
ETOT 15 4.5686497648107 -1.242E-11 5.743E-14 4.879E-11
At SCF step 15 vres2 = 4.88E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.7313E-15; max= 5.7434E-14
0.0000 0.0000 0.2500 1 5.74344E-14 kpt; spin; max resid(k); each band:
8.14E-16 5.57E-16 7.56E-16 3.95E-15 1.07E-15 6.31E-15 2.17E-15 5.74E-14
0.5000 0.0000 0.2500 1 4.76409E-15 kpt; spin; max resid(k); each band:
5.51E-16 3.57E-16 2.02E-15 1.79E-15 7.88E-16 3.44E-15 4.76E-15 2.09E-15
0.0000 0.5000 0.2500 1 4.38482E-15 kpt; spin; max resid(k); each band:
1.41E-15 1.15E-15 9.05E-16 7.77E-16 1.16E-15 1.63E-15 3.30E-15 4.38E-15
0.5000 0.5000 0.2500 1 4.77393E-15 kpt; spin; max resid(k); each band:
5.48E-16 3.58E-16 2.03E-15 1.78E-15 8.16E-16 3.44E-15 4.77E-15 2.09E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.18527706E+02 eigvalue= 1.08471177E+01 local= -7.87576705E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.39514852E+02 Hartree= 3.78276527E+01 xc= -1.11783335E+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= 1.02656946E+01 enl1= -3.55494805E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.75321649E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.94314740E+01 fr.nonlo= 1.75253126E+01 Ewald= 1.25755622E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.88623692E+01 frxc 2 = 2.14308351E+01
Resulting in :
2DEtotal= 0.4568649765E+01 Ha. Also 2DEtotal= 0.124319285396E+03 eV
(2DErelax= -8.7532164930E+01 Ha. 2DEnonrelax= 9.2100814695E+01 Ha)
( non-var. 2DEtotal : 4.5686486798E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1234.2667486294 9.316E+02 5.805E-01 5.810E+05
ETOT 2 44.258869611009 -1.190E+03 3.663E-01 7.613E+03
ETOT 3 24.555615710929 -1.970E+01 4.177E-03 3.931E+03
ETOT 4 17.927904161918 -6.628E+00 3.378E-03 2.670E+03
ETOT 5 13.532699111426 -4.395E+00 3.345E-04 1.845E+02
ETOT 6 13.266038785253 -2.667E-01 4.306E-05 1.779E+01
ETOT 7 13.254172775131 -1.187E-02 4.501E-06 4.934E+00
ETOT 8 13.246669740470 -7.503E-03 3.250E-06 3.437E+00
ETOT 9 13.240315473653 -6.354E-03 1.176E-06 2.307E-02
ETOT 10 13.240268897464 -4.658E-05 1.625E-08 4.052E-03
ETOT 11 13.240268757166 -1.403E-07 1.839E-10 3.161E-03
ETOT 12 13.240263632753 -5.124E-06 1.576E-09 3.920E-04
ETOT 13 13.240262802876 -8.299E-07 2.447E-10 2.272E-05
ETOT 14 13.240262761953 -4.092E-08 5.182E-12 3.496E-06
ETOT 15 13.240262759001 -2.952E-09 7.333E-13 9.132E-07
ETOT 16 13.240262757077 -1.924E-09 6.772E-13 2.027E-07
ETOT 17 13.240262756501 -5.755E-10 1.778E-13 4.753E-09
ETOT 18 13.240262756488 -1.376E-11 2.641E-15 2.884E-10
ETOT 19 13.240262756488 0.000E+00 1.409E-16 2.040E-10
ETOT 20 13.240262756487 -5.684E-13 1.184E-16 2.566E-11
At SCF step 20 vres2 = 2.57E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.8895E-17; max= 1.1843E-16
0.0000 0.0000 0.2500 1 5.53228E-17 kpt; spin; max resid(k); each band:
1.37E-17 2.08E-17 5.53E-17 2.99E-17 3.27E-17 3.27E-17 4.33E-17 4.33E-17
0.5000 0.0000 0.2500 1 1.18425E-16 kpt; spin; max resid(k); each band:
1.01E-17 1.68E-17 1.61E-17 2.29E-17 8.30E-17 4.73E-17 1.18E-16 3.60E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.54049563E+02 eigvalue= 2.87661192E+01 local= -1.47453804E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.08915767E+02 Hartree= 1.66359736E+02 xc= -2.76647343E+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= 1.53946178E+01 enl1= -6.99872315E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.89451501E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.52484386E+02 fr.nonlo= 3.58218280E+01 Ewald= 1.05486094E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.10077456E+01 frxc 2 = 5.99072023E+01
Resulting in :
2DEtotal= 0.1324026276E+02 Ha. Also 2DEtotal= 0.360285880748E+03 eV
(2DErelax= -2.8945150126E+02 Ha. 2DEnonrelax= 3.0269176402E+02 Ha)
( non-var. 2DEtotal : 1.3240264784E+01 Ha)
--------------------------------------------------------------------------------
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.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
P newkpt: treating 8 bands with npw= 233 for ikpt= 5
P newkpt: treating 8 bands with npw= 234 for ikpt= 6
P newkpt: treating 8 bands with npw= 234 for ikpt= 7
P newkpt: treating 8 bands with npw= 234 for ikpt= 8
-dfpt_looppert : read the ddk wavefunctions from file: tK0.o_DS2_1WF13
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -2308.6693544368 -2.309E+03 8.551E+00 7.866E+03
ETOT 2 -2374.3317794074 -6.566E+01 2.981E-01 4.105E+02
ETOT 3 -2377.2924345258 -2.961E+00 1.117E-03 3.085E+01
ETOT 4 -2377.4673255656 -1.749E-01 5.018E-04 4.194E+00
ETOT 5 -2377.4970890674 -2.976E-02 2.014E-05 3.133E-02
ETOT 6 -2377.4972622136 -1.731E-04 9.596E-07 2.998E-03
ETOT 7 -2377.4972702610 -8.047E-06 5.635E-09 1.029E-03
ETOT 8 -2377.4972734138 -3.153E-06 1.466E-09 9.002E-05
ETOT 9 -2377.4972737397 -3.259E-07 8.508E-10 6.181E-06
ETOT 10 -2377.4972737551 -1.540E-08 1.173E-11 8.502E-07
ETOT 11 -2377.4972737574 -2.290E-09 2.771E-12 2.747E-08
ETOT 12 -2377.4972737575 -6.139E-11 8.773E-14 8.616E-09
ETOT 13 -2377.4972737575 -2.728E-12 1.023E-15 7.308E-09
ETOT 14 -2377.4972737575 -6.821E-12 1.502E-15 1.116E-09
ETOT 15 -2377.4972737575 -1.819E-12 7.508E-16 7.279E-12
At SCF step 15 vres2 = 7.28E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8795E-16; max= 7.5075E-16
0.0000 0.0000 0.2500 1 5.66452E-16 kpt; spin; max resid(k); each band:
1.51E-16 9.00E-17 1.39E-16 1.51E-16 2.50E-16 5.66E-16 1.06E-16 1.42E-16
0.5000 0.0000 0.2500 1 3.75286E-16 kpt; spin; max resid(k); each band:
6.00E-17 7.32E-17 2.10E-16 1.54E-16 3.75E-16 1.22E-16 1.70E-16 9.63E-17
0.0000 0.5000 0.2500 1 7.14072E-16 kpt; spin; max resid(k); each band:
7.00E-17 7.88E-17 1.76E-16 1.64E-16 1.76E-16 8.75E-17 9.40E-17 7.14E-16
0.5000 0.5000 0.2500 1 7.50755E-16 kpt; spin; max resid(k); each band:
6.88E-17 8.00E-17 1.78E-16 1.58E-16 1.75E-16 1.02E-16 8.78E-17 7.51E-16
0.0000 0.0000 -0.2500 1 5.66452E-16 kpt; spin; max resid(k); each band:
1.51E-16 9.00E-17 1.39E-16 1.51E-16 2.50E-16 5.66E-16 1.06E-16 1.42E-16
0.5000 0.0000 -0.2500 1 3.75286E-16 kpt; spin; max resid(k); each band:
6.00E-17 7.32E-17 2.10E-16 1.54E-16 3.75E-16 1.22E-16 1.70E-16 9.63E-17
0.0000 0.5000 -0.2500 1 7.14072E-16 kpt; spin; max resid(k); each band:
7.00E-17 7.88E-17 1.76E-16 1.64E-16 1.76E-16 8.75E-17 9.40E-17 7.14E-16
0.5000 0.5000 -0.2500 1 7.50755E-16 kpt; spin; max resid(k); each band:
6.88E-17 8.00E-17 1.78E-16 1.58E-16 1.75E-16 1.02E-16 8.78E-17 7.51E-16
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.30806749E+04 eigvalue= 1.03730168E+03 local= -1.27217956E+04
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.75499455E+03 Hartree= 4.24407799E+02 xc= -2.57046183E+02
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.13954723E+02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.37749727E+03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2377497274E+04 Ha. Also 2DEtotal= -0.646949924639E+05 eV
( non-var. 2DEtotal : -2.3774972753E+03 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.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 5 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 6 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 7 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 8 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
P newkpt: treating 8 bands with npw= 233 for ikpt= 5
P newkpt: treating 8 bands with npw= 234 for ikpt= 6
P newkpt: treating 8 bands with npw= 234 for ikpt= 7
P newkpt: treating 8 bands with npw= 234 for ikpt= 8
-dfpt_looppert : read the ddk wavefunctions from file: tK0.o_DS2_1WF15
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -106.53795366205 -1.065E+02 1.755E-01 8.951E+02
ETOT 2 -112.15635877635 -5.618E+00 1.963E-03 1.522E+01
ETOT 3 -112.23867513537 -8.232E-02 1.823E-05 5.227E+00
ETOT 4 -112.27730175886 -3.863E-02 3.798E-05 3.842E-01
ETOT 5 -112.27905647920 -1.755E-03 4.447E-07 8.442E-03
ETOT 6 -112.27908058284 -2.410E-05 8.523E-09 2.633E-04
ETOT 7 -112.27908134303 -7.602E-07 5.641E-10 3.614E-05
ETOT 8 -112.27908145001 -1.070E-07 2.567E-11 3.179E-06
ETOT 9 -112.27908145881 -8.798E-09 3.274E-12 3.823E-07
ETOT 10 -112.27908145993 -1.122E-09 3.345E-13 4.242E-08
ETOT 11 -112.27908146005 -1.258E-10 3.418E-14 5.033E-09
ETOT 12 -112.27908146006 -6.182E-12 8.381E-16 6.089E-09
ETOT 13 -112.27908146007 -1.005E-11 2.167E-15 8.326E-10
ETOT 14 -112.27908146007 -1.833E-12 8.037E-16 2.550E-12
At SCF step 14 vres2 = 2.55E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.0122E-16; max= 8.0370E-16
0.0000 0.0000 0.2500 1 5.03269E-16 kpt; spin; max resid(k); each band:
5.03E-16 1.33E-16 2.34E-16 2.12E-16 1.51E-16 1.51E-16 1.94E-16 1.95E-16
0.5000 0.0000 0.2500 1 8.03503E-16 kpt; spin; max resid(k); each band:
1.50E-16 1.39E-16 3.45E-16 6.82E-17 3.43E-16 1.46E-16 8.04E-16 6.10E-16
0.0000 0.5000 0.2500 1 8.03704E-16 kpt; spin; max resid(k); each band:
1.51E-16 1.39E-16 3.45E-16 6.82E-17 3.43E-16 1.47E-16 8.04E-16 6.33E-16
0.5000 0.5000 0.2500 1 8.03669E-16 kpt; spin; max resid(k); each band:
1.51E-16 1.39E-16 3.46E-16 6.82E-17 3.43E-16 1.46E-16 8.04E-16 6.33E-16
0.0000 0.0000 -0.2500 1 5.03269E-16 kpt; spin; max resid(k); each band:
5.03E-16 1.33E-16 2.34E-16 2.12E-16 1.51E-16 1.51E-16 1.94E-16 1.95E-16
0.5000 0.0000 -0.2500 1 8.03503E-16 kpt; spin; max resid(k); each band:
1.50E-16 1.39E-16 3.45E-16 6.82E-17 3.43E-16 1.46E-16 8.04E-16 6.10E-16
0.0000 0.5000 -0.2500 1 8.03704E-16 kpt; spin; max resid(k); each band:
1.51E-16 1.39E-16 3.45E-16 6.82E-17 3.43E-16 1.47E-16 8.04E-16 6.33E-16
0.5000 0.5000 -0.2500 1 8.03669E-16 kpt; spin; max resid(k); each band:
1.51E-16 1.39E-16 3.46E-16 6.82E-17 3.43E-16 1.46E-16 8.04E-16 6.33E-16
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.82391439E+02 eigvalue= 5.61613522E+01 local= -3.48354571E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.24558163E+02 Hartree= 1.34675080E+01 xc= -7.08507915E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.56984324E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.12279081E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1122790815E+03 Ha. Also 2DEtotal= -0.305526925692E+04 eV
( non-var. 2DEtotal : -1.1227908134E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.1902646574096 -1.052E+01 5.021E-02 5.309E+02
ETOT 2 3.4806326018864 -2.710E+00 1.683E-03 2.872E+01
ETOT 3 3.4385303276193 -4.210E-02 1.928E-04 2.646E+01
ETOT 4 3.3368342409394 -1.017E-01 6.796E-05 1.922E+00
ETOT 5 3.3299557129157 -6.879E-03 9.186E-06 9.814E-02
ETOT 6 3.3297175991734 -2.381E-04 5.129E-07 2.065E-03
ETOT 7 3.3297141962823 -3.403E-06 6.706E-08 6.370E-04
ETOT 8 3.3297122913155 -1.905E-06 5.897E-09 7.173E-05
ETOT 9 3.3297122244126 -6.690E-08 1.834E-10 4.969E-05
ETOT 10 3.3297121081810 -1.162E-07 1.414E-10 2.209E-06
ETOT 11 3.3297121025796 -5.601E-09 4.667E-12 2.169E-07
ETOT 12 3.3297121020686 -5.110E-10 1.728E-12 2.082E-08
ETOT 13 3.3297121020806 1.206E-11 1.739E-13 2.112E-08
ETOT 14 3.3297121020179 -6.274E-11 5.709E-14 2.026E-09
ETOT 15 3.3297121020119 -6.017E-12 3.008E-15 1.425E-11
At SCF step 15 vres2 = 1.42E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.8121E-16; max= 3.0081E-15
0.0000 0.0000 0.2500 1 2.42699E-15 kpt; spin; max resid(k); each band:
1.12E-16 1.21E-16 9.15E-16 6.70E-16 2.83E-16 4.73E-16 1.78E-15 2.43E-15
0.5000 0.0000 0.2500 1 1.91577E-15 kpt; spin; max resid(k); each band:
1.75E-16 2.00E-16 1.26E-15 1.15E-15 1.41E-15 1.00E-15 1.92E-15 8.29E-16
0.5000 0.5000 0.2500 1 3.00814E-15 kpt; spin; max resid(k); each band:
3.64E-16 8.99E-17 1.17E-16 9.57E-16 6.70E-16 4.15E-16 3.01E-15 7.97E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73833521E+01 eigvalue= 2.95229375E+00 local= -1.04728263E+01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.70224803E+01 Hartree= 6.35186278E+00 xc= -1.31503163E+00
kin1= -1.10772819E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.49849788E-01 enl1= -8.29907927E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.33801697E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.63148514E-01 fr.kin= 8.27868064E+00 fr.loc= 2.33560090E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.51824810E-01 fr.xc= -6.67592568E-01 Ewald= 3.29790945E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 2.85031010E+00
Resulting in :
2DEtotal= 0.3329712102E+01 Ha. Also 2DEtotal= 0.906060762821E+02 eV
(2DErelax= -1.3380169744E+01 Ha. 2DEnonrelax= 1.6709881846E+01 Ha)
( non-var. 2DEtotal : 3.3297120438E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.1746985306584 -1.054E+01 5.274E-02 5.298E+02
ETOT 2 3.5605356304890 -2.614E+00 1.472E-03 3.915E+01
ETOT 3 3.4385978907887 -1.219E-01 2.379E-04 2.647E+01
ETOT 4 3.3375415983091 -1.011E-01 6.237E-05 1.741E+00
ETOT 5 3.3299374736320 -7.604E-03 7.295E-06 8.264E-02
ETOT 6 3.3297197995597 -2.177E-04 5.674E-07 2.445E-03
ETOT 7 3.3297129201486 -6.879E-06 9.472E-08 3.090E-04
ETOT 8 3.3297120729173 -8.472E-07 1.529E-09 3.716E-05
ETOT 9 3.3297120604371 -1.248E-08 8.722E-11 2.966E-05
ETOT 10 3.3297119891343 -7.130E-08 8.240E-11 3.308E-06
ETOT 11 3.3297119810396 -8.095E-09 2.404E-12 1.487E-08
ETOT 12 3.3297119809685 -7.102E-11 1.127E-13 7.563E-10
ETOT 13 3.3297119809672 -1.371E-12 6.728E-15 3.572E-10
ETOT 14 3.3297119809663 -8.651E-13 3.676E-16 3.337E-11
At SCF step 14 vres2 = 3.34E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.9137E-17; max= 3.6758E-16
0.0000 0.0000 0.2500 1 2.00851E-16 kpt; spin; max resid(k); each band:
2.85E-17 2.69E-17 4.54E-17 1.90E-16 1.31E-16 2.01E-16 6.39E-17 5.35E-17
0.5000 0.0000 0.2500 1 3.67578E-16 kpt; spin; max resid(k); each band:
2.07E-17 2.05E-17 3.33E-17 4.16E-17 2.09E-16 7.20E-17 8.73E-17 3.68E-16
0.5000 0.5000 0.2500 1 2.73807E-16 kpt; spin; max resid(k); each band:
2.65E-17 1.10E-17 3.91E-17 3.47E-17 7.47E-17 4.76E-17 2.74E-16 3.99E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73833539E+01 eigvalue= 2.95229383E+00 local= -1.04728280E+01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.70224807E+01 Hartree= 6.35186293E+00 xc= -1.31503169E+00
kin1= -1.10772821E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 6.49849868E-01 enl1= -8.29907923E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.33801699E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.63148514E-01 fr.kin= 8.27868066E+00 fr.loc= 2.33560090E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.51824810E-01 fr.xc= -6.67592568E-01 Ewald= 3.29790945E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 2.85031010E+00
Resulting in :
2DEtotal= 0.3329711981E+01 Ha. Also 2DEtotal= 0.906060729883E+02 eV
(2DErelax= -1.3380169883E+01 Ha. 2DEnonrelax= 1.6709881864E+01 Ha)
( non-var. 2DEtotal : 3.3297118574E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 12 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6456660975667 -1.051E+01 9.739E-03 5.945E+02
ETOT 2 3.7321279823982 -2.914E+00 1.050E-03 3.892E+01
ETOT 3 3.5999853885472 -1.321E-01 3.408E-05 2.379E+01
ETOT 4 3.5046173089767 -9.537E-02 2.870E-05 1.782E+00
ETOT 5 3.4948918290734 -9.725E-03 2.502E-06 5.721E-02
ETOT 6 3.4947313611185 -1.605E-04 6.741E-08 1.234E-03
ETOT 7 3.4947269610738 -4.400E-06 3.667E-09 1.344E-04
ETOT 8 3.4947264685902 -4.925E-07 2.247E-10 1.282E-05
ETOT 9 3.4947264142331 -5.436E-08 2.763E-11 1.833E-06
ETOT 10 3.4947264073303 -6.903E-09 2.003E-12 1.320E-06
ETOT 11 3.4947264044476 -2.883E-09 1.010E-12 1.484E-07
ETOT 12 3.4947264040935 -3.541E-10 1.471E-13 9.611E-10
ETOT 13 3.4947264040890 -4.464E-12 2.565E-15 1.537E-11
At SCF step 13 vres2 = 1.54E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.9837E-16; max= 2.5652E-15
0.0000 0.0000 0.2500 1 2.43874E-15 kpt; spin; max resid(k); each band:
2.55E-16 1.59E-16 1.10E-15 2.44E-15 6.76E-16 5.68E-16 6.90E-16 6.90E-16
0.5000 0.0000 0.2500 1 2.56520E-15 kpt; spin; max resid(k); each band:
2.66E-16 1.10E-16 7.66E-17 6.42E-16 6.12E-16 1.77E-16 2.57E-15 1.53E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.50277826E+01 eigvalue= 2.73673447E+00 local= -7.80832297E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.96068715E+01 Hartree= 7.87071102E+00 xc= -1.41459293E+00
kin1= -1.01907365E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.69043992E-01 enl1= -6.44709705E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.36609615E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 7.70085500E-01 fr.kin= 7.55775065E+00 fr.loc= -1.00930274E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.70905921E-01 fr.xc= -7.06526158E-01 Ewald= 7.22246459E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 2.85031010E+00
Resulting in :
2DEtotal= 0.3494726404E+01 Ha. Also 2DEtotal= 0.950963439040E+02 eV
(2DErelax= -1.3660961472E+01 Ha. 2DEnonrelax= 1.7155687876E+01 Ha)
( non-var. 2DEtotal : 3.4947265500E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.3520382432737 -4.838E+00 6.984E-03 7.691E+01
ETOT 2 0.92491924460500 -4.271E-01 6.433E-04 7.298E-01
ETOT 3 0.92044146635827 -4.478E-03 5.579E-06 4.059E-02
ETOT 4 0.92023285926732 -2.086E-04 4.695E-07 1.279E-03
ETOT 5 0.92022804747918 -4.812E-06 1.394E-08 1.996E-05
ETOT 6 0.92022796716315 -8.032E-08 2.947E-10 7.177E-06
ETOT 7 0.92022794026845 -2.689E-08 5.854E-11 3.811E-07
ETOT 8 0.92022794281049 2.542E-09 6.094E-12 1.422E-06
ETOT 9 0.92022793945849 -3.352E-09 6.283E-12 9.351E-08
ETOT 10 0.92022793940225 -5.624E-11 2.117E-13 7.695E-08
ETOT 11 0.92022793918944 -2.128E-10 2.306E-13 4.897E-09
ETOT 12 0.92022793917435 -1.509E-11 2.518E-14 8.150E-12
At SCF step 12 vres2 = 8.15E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.5805E-15; max= 2.5185E-14
0.0000 0.0000 0.2500 1 2.51848E-14 kpt; spin; max resid(k); each band:
5.08E-15 2.21E-15 1.64E-15 1.05E-15 2.52E-14 1.30E-14 5.73E-15 3.23E-15
0.5000 0.0000 0.2500 1 7.27960E-15 kpt; spin; max resid(k); each band:
9.07E-16 6.35E-16 2.35E-15 3.63E-15 4.71E-15 2.11E-15 7.28E-15 6.01E-15
0.5000 0.5000 0.2500 1 1.42855E-14 kpt; spin; max resid(k); each band:
4.09E-15 1.58E-15 7.35E-16 6.86E-16 1.04E-15 2.18E-15 5.52E-16 1.43E-14
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.96600504E+00 eigvalue= 1.16966999E+00 local= -4.51657449E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.24173027E+00 Hartree= 2.19548922E+00 xc= -4.31068388E-01
kin1= -6.50281661E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.46694447E-02 enl1= 3.69032193E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.26945284E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.39899466E-01 fr.kin= 3.95910783E+00 fr.loc= 3.44589646E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.28254636E-02 fr.xc= 1.43007723E-01 Ewald= -7.51257232E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.9202279392E+00 Ha. Also 2DEtotal= 0.250406762805E+02 eV
(2DErelax= -5.2694528411E+00 Ha. 2DEnonrelax= 6.1896807803E+00 Ha)
( non-var. 2DEtotal : 9.2022794421E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.3488378567511 -4.841E+00 6.984E-03 7.668E+01
ETOT 2 0.92751532852543 -4.213E-01 7.392E-04 9.714E-01
ETOT 3 0.92070219589152 -6.813E-03 7.430E-06 7.791E-02
ETOT 4 0.92023318352550 -4.690E-04 4.840E-07 1.281E-03
ETOT 5 0.92022834026451 -4.843E-06 2.059E-08 1.003E-04
ETOT 6 0.92022804346271 -2.968E-07 3.203E-10 3.123E-05
ETOT 7 0.92022794592259 -9.754E-08 3.482E-11 3.074E-06
ETOT 8 0.92022793834773 -7.575E-09 3.518E-12 3.161E-07
ETOT 9 0.92022793757899 -7.687E-10 1.226E-12 1.532E-08
ETOT 10 0.92022793754517 -3.383E-11 6.953E-14 5.568E-10
ETOT 11 0.92022793754417 -9.912E-13 5.985E-16 7.346E-11
At SCF step 11 vres2 = 7.35E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2903E-16; max= 5.9853E-16
0.0000 0.0000 0.2500 1 5.98526E-16 kpt; spin; max resid(k); each band:
1.29E-17 5.07E-17 2.99E-17 3.47E-16 1.82E-16 2.48E-16 3.24E-16 5.99E-16
0.5000 0.0000 0.2500 1 1.81131E-16 kpt; spin; max resid(k); each band:
3.80E-17 7.71E-17 1.26E-17 8.68E-18 1.24E-16 1.57E-16 1.78E-16 1.81E-16
0.5000 0.5000 0.2500 1 2.13055E-16 kpt; spin; max resid(k); each band:
1.16E-17 1.41E-17 4.06E-17 1.21E-16 2.92E-17 6.26E-17 2.13E-16 3.51E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.96600477E+00 eigvalue= 1.16966995E+00 local= -4.51657437E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.24173013E+00 Hartree= 2.19548909E+00 xc= -4.31068367E-01
kin1= -6.50281644E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.46694464E-02 enl1= 3.69032241E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.26945284E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.39899466E-01 fr.kin= 3.95910782E+00 fr.loc= 3.44589646E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.28254636E-02 fr.xc= 1.43007723E-01 Ewald= -7.51257232E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.9202279375E+00 Ha. Also 2DEtotal= 0.250406762362E+02 eV
(2DErelax= -5.2694528382E+00 Ha. 2DEnonrelax= 6.1896807758E+00 Ha)
( non-var. 2DEtotal : 9.2022806799E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tK0.o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 233, make ikpt,npw= 1 233
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 2 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 3 234
- newkpt: read input wf with ikpt,npw= 2 234, make ikpt,npw= 4 234
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 233 for ikpt= 1
P newkpt: treating 8 bands with npw= 234 for ikpt= 2
P newkpt: treating 8 bands with npw= 234 for ikpt= 3
P newkpt: treating 8 bands with npw= 234 for ikpt= 4
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.2831925087507 -5.641E+00 4.898E-02 1.974E+02
ETOT 2 1.3497545259171 -9.334E-01 6.429E-04 3.167E+00
ETOT 3 1.3371238832840 -1.263E-02 8.794E-05 2.886E-01
ETOT 4 1.3362202567222 -9.036E-04 1.220E-06 1.562E-02
ETOT 5 1.3361744635296 -4.579E-05 1.586E-07 4.194E-04
ETOT 6 1.3361732308469 -1.233E-06 1.190E-08 4.733E-05
ETOT 7 1.3361731623175 -6.853E-08 1.385E-09 2.999E-05
ETOT 8 1.3361730781318 -8.419E-08 1.307E-10 3.243E-06
ETOT 9 1.3361730701313 -8.000E-09 6.186E-12 2.253E-07
ETOT 10 1.3361730691841 -9.473E-10 1.747E-12 1.924E-08
ETOT 11 1.3361730690868 -9.726E-11 9.246E-14 2.425E-10
ETOT 12 1.3361730690851 -1.680E-12 1.037E-14 8.843E-12
At SCF step 12 vres2 = 8.84E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :tK0.o_DS2_1WF13
-open ddk wf file :tK0.o_DS2_1WF14
-open ddk wf file :tK0.o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.3854E-16; max= 1.0369E-14
0.0000 0.0000 0.2500 1 1.03692E-14 kpt; spin; max resid(k); each band:
7.84E-17 4.05E-17 3.48E-17 9.32E-17 9.09E-16 6.38E-16 1.49E-15 1.04E-14
0.5000 0.0000 0.2500 1 3.52325E-16 kpt; spin; max resid(k); each band:
1.50E-16 5.42E-17 3.69E-17 2.87E-17 2.36E-16 1.67E-16 1.73E-16 3.52E-16
0.0000 0.5000 0.2500 1 3.70182E-16 kpt; spin; max resid(k); each band:
5.27E-17 4.18E-17 2.98E-17 5.06E-17 6.80E-17 8.14E-17 2.45E-16 3.70E-16
0.5000 0.5000 0.2500 1 7.94108E-16 kpt; spin; max resid(k); each band:
5.65E-17 3.51E-17 3.96E-17 4.40E-17 1.72E-16 2.20E-16 8.31E-17 7.94E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.01343246E+01 eigvalue= 1.35627864E+00 local= -6.24807615E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.17738982E+00 Hartree= 4.19151867E+00 xc= -6.68355046E-01
kin1= -6.37985415E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.47097412E-01 enl1= 5.59800851E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.58847574E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.15521640E-01 fr.kin= 4.13934032E+00 fr.loc= 7.59960389E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.38400617E-02 fr.xc= 1.01076483E-01 Ewald= 3.00595319E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1336173069E+01 Ha. Also 2DEtotal= 0.363591191414E+02 eV
(2DErelax= -6.5884757406E+00 Ha. 2DEnonrelax= 7.9246488097E+00 Ha)
( non-var. 2DEtotal : 1.3361731674E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 4.6405260840 0.0000000000
1 1 2 1 -2.3202630073 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.1719293279 0.0000000000
1 1 2 2 -0.0859646763 0.0000000000
1 1 3 2 0.0000001215 0.0000000000
1 1 1 3 -0.4330624381 0.0000000000
1 1 2 3 0.2165310761 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -4.3793923535 0.0000000000
1 1 2 4 2.1896962302 0.0000000000
1 1 3 4 -0.0000001660 0.0000000000
1 1 1 6 -11.7413740865 0.0000000000
1 1 2 6 -0.0000087204 0.0000000000
1 1 3 6 0.0000000284 0.0000000000
1 1 1 7 -0.4053856169 0.0000000000
1 1 2 7 0.4053856137 0.0000000000
1 1 3 7 0.0000000014 0.0000000000
1 1 1 8 0.2309538894 0.0000000000
1 1 2 8 0.4000241077 0.0000000000
1 1 3 8 0.2340494885 0.0000000000
2 1 1 1 -2.3202630073 0.0000000000
2 1 2 1 4.6405260840 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0859646639 0.0000000000
2 1 2 2 0.1719293279 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.2165312091 0.0000000000
2 1 2 3 -0.4330624381 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 2.1896961767 0.0000000000
2 1 2 4 -4.3793912799 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 6 0.0000030284 0.0000000000
2 1 2 6 -11.7413742950 0.0000000000
2 1 3 6 -0.0000000350 0.0000000000
2 1 1 7 0.4053856182 0.0000000000
2 1 2 7 -0.4053856094 0.0000000000
2 1 3 7 0.0000000003 0.0000000000
2 1 1 8 0.2309538888 0.0000000000
2 1 2 8 -0.4000241073 0.0000000000
2 1 3 8 0.2340495424 0.0000000000
3 1 1 1 -0.0000000089 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 14.0107282544 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -2.0143369806 0.0000000000
3 1 1 3 0.0000000336 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -5.6809509047 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -6.3154244317 0.0000000000
3 1 1 6 -0.0000293284 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -4.1835729760 0.0000000000
3 1 1 7 0.3579138724 0.0000000000
3 1 2 7 0.3579141482 0.0000000000
3 1 3 7 -0.9029845878 0.0000000000
3 1 1 8 0.0000000018 0.0000000000
3 1 2 8 0.0000013735 0.0000000000
3 1 3 8 -0.0000000260 0.0000000000
1 2 1 1 0.1719293279 0.0000000000
1 2 2 1 -0.0859646639 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 4.6405260840 0.0000000000
1 2 2 2 -2.3202630073 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -4.3793912799 0.0000000000
1 2 2 3 2.1896961767 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 -0.4330624381 0.0000000000
1 2 2 4 0.2165312091 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 6 -11.7413742950 0.0000000000
1 2 2 6 0.0000030284 0.0000000000
1 2 3 6 -0.0000000282 0.0000000000
1 2 1 7 0.4053856168 0.0000000000
1 2 2 7 -0.4053856135 0.0000000000
1 2 3 7 -0.0000000014 0.0000000000
1 2 1 8 0.2309538895 0.0000000000
1 2 2 8 0.4000241094 0.0000000000
1 2 3 8 -0.2340494883 0.0000000000
2 2 1 1 -0.0859646763 0.0000000000
2 2 2 1 0.1719293279 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.3202630073 0.0000000000
2 2 2 2 4.6405260840 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 2.1896957067 0.0000000000
2 2 2 3 -4.3793923535 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.2165310761 0.0000000000
2 2 2 4 -0.4330624381 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 6 0.0000032767 0.0000000000
2 2 2 6 -11.7413740865 0.0000000000
2 2 3 6 0.0000000330 0.0000000000
2 2 1 7 -0.4053856178 0.0000000000
2 2 2 7 0.4053856098 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 0.2309538888 0.0000000000
2 2 2 8 -0.4000241090 0.0000000000
2 2 3 8 -0.2340495427 0.0000000000
3 2 1 1 0.0000001215 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -2.0143369806 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000089 0.0000000000
3 2 3 2 14.0107282544 0.0000000000
3 2 1 3 0.0000000324 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -6.3154230009 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000336 0.0000000000
3 2 3 4 -5.6809509047 0.0000000000
3 2 1 6 0.0000291218 0.0000000000
3 2 2 6 -0.0000293284 0.0000000000
3 2 3 6 -4.1835729760 0.0000000000
3 2 1 7 0.3579138723 0.0000000000
3 2 2 7 0.3579141482 0.0000000000
3 2 3 7 -0.9029845878 0.0000000000
3 2 1 8 -0.0000000021 0.0000000000
3 2 2 8 -0.0000013754 0.0000000000
3 2 3 8 -0.0000000260 0.0000000000
1 3 1 1 -0.4330621961 0.0000000000
1 3 2 1 0.2165312091 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -4.3793912799 0.0000000000
1 3 2 2 2.1896957067 0.0000000000
1 3 3 2 0.0000000324 0.0000000000
1 3 1 3 4.5686486798 0.0000000000
1 3 2 3 -2.2843244741 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.2437907821 0.0000000000
1 3 2 4 -0.1218953843 0.0000000000
1 3 3 4 -0.0000000250 0.0000000000
1 3 1 6 -85.1050127033 0.0000000000
1 3 2 6 0.0000126253 0.0000000000
1 3 3 6 0.0000008423 0.0000000000
1 3 1 7 -0.4339801628 0.0000000000
1 3 2 7 0.4339797674 0.0000000000
1 3 3 7 0.0000000248 0.0000000000
1 3 1 8 -0.2309531000 0.0000000000
1 3 2 8 -0.4000231557 0.0000000000
1 3 3 8 0.2505583479 0.0000000000
2 3 1 1 0.2165310761 0.0000000000
2 3 2 1 -0.4330621961 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 2.1896956399 0.0000000000
2 3 2 2 -4.3793923535 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -2.2843244741 0.0000000000
2 3 2 3 4.5686486798 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.1218953910 0.0000000000
2 3 2 4 0.2437907821 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
2 3 1 6 0.0000383747 0.0000000000
2 3 2 6 -85.1050130158 0.0000000000
2 3 3 6 0.0000002806 0.0000000000
2 3 1 7 0.4339801836 0.0000000000
2 3 2 7 -0.4339797484 0.0000000000
2 3 3 7 -0.0000000051 0.0000000000
2 3 1 8 -0.2309530978 0.0000000000
2 3 2 8 0.4000231558 0.0000000000
2 3 3 8 0.2505585123 0.0000000000
3 3 1 1 0.0000001895 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -5.6809494699 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 -6.3154230009 0.0000000000
3 3 1 3 0.0000001367 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 13.2402647841 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -1.2438759290 0.0000000000
3 3 1 6 0.0000539740 0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -40.1695990073 0.0000000000
3 3 1 7 -0.3579120339 0.0000000000
3 3 2 7 -0.3579127245 0.0000000000
3 3 3 7 0.9029978598 0.0000000000
3 3 1 8 -0.0000000006 0.0000000000
3 3 2 8 -0.0000015011 0.0000000000
3 3 3 8 0.0000002667 0.0000000000
1 4 1 1 -4.3793923535 0.0000000000
1 4 2 1 2.1896956399 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.4330621961 0.0000000000
1 4 2 2 0.2165310761 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.2437907821 0.0000000000
1 4 2 3 -0.1218953910 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 4.5686486798 0.0000000000
1 4 2 4 -2.2843244741 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 6 -85.1050130158 0.0000000000
1 4 2 6 0.0000383747 0.0000000000
1 4 3 6 -0.0000008323 0.0000000000
1 4 1 7 0.4339801628 0.0000000000
1 4 2 7 -0.4339797670 0.0000000000
1 4 3 7 -0.0000000246 0.0000000000
1 4 1 8 -0.2309530977 0.0000000000
1 4 2 8 -0.4000231546 0.0000000000
1 4 3 8 -0.2505583479 0.0000000000
2 4 1 1 2.1896962302 0.0000000000
2 4 2 1 -4.3793912799 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.2165312091 0.0000000000
2 4 2 2 -0.4330621961 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.1218953843 0.0000000000
2 4 2 3 0.2437907821 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -2.2843244741 0.0000000000
2 4 2 4 4.5686486798 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 0.0000387284 0.0000000000
2 4 2 6 -85.1050127033 0.0000000000
2 4 3 6 -0.0000002885 0.0000000000
2 4 1 7 -0.4339801864 0.0000000000
2 4 2 7 0.4339797456 0.0000000000
2 4 3 7 0.0000000023 0.0000000000
2 4 1 8 -0.2309531001 0.0000000000
2 4 2 8 0.4000231547 0.0000000000
2 4 3 8 -0.2505585124 0.0000000000
3 4 1 1 -0.0000001660 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -6.3154244317 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000001895 0.0000000000
3 4 3 2 -5.6809494699 0.0000000000
3 4 1 3 -0.0000000250 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -1.2438759290 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000001367 0.0000000000
3 4 3 4 13.2402647841 0.0000000000
3 4 1 6 -0.0000538537 0.0000000000
3 4 2 6 0.0000539740 0.0000000000
3 4 3 6 -40.1695990073 0.0000000000
3 4 1 7 -0.3579120339 0.0000000000
3 4 2 7 -0.3579127245 0.0000000000
3 4 3 7 0.9029978598 0.0000000000
3 4 1 8 0.0000000031 0.0000000000
3 4 2 8 0.0000015014 0.0000000000
3 4 3 8 0.0000002668 0.0000000000
1 6 1 1 -11.7413733084 0.0000000000
1 6 2 1 0.0000030284 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 -11.7413742950 0.0000000000
1 6 2 2 0.0000032767 0.0000000000
1 6 3 2 0.0000291218 0.0000000000
1 6 1 3 -85.1050110000 0.0000000000
1 6 2 3 0.0000383747 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
1 6 1 4 -85.1050130158 0.0000000000
1 6 2 4 0.0000387284 0.0000000000
1 6 3 4 -0.0000538537 0.0000000000
1 6 1 6-2377.4972753192 0.0000000000
1 6 2 6-1188.7488626986 0.0000000000
1 6 3 6 0.0000001443 0.0000000000
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 8.5876700723 0.0000000000
1 6 2 8 4.9581096076 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 -0.0000087204 0.0000000000
2 6 2 1 -11.7413742950 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000030284 0.0000000000
2 6 2 2 -11.7413733084 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 0.0000126253 0.0000000000
2 6 2 3 -85.1050130158 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
2 6 1 4 0.0000383747 0.0000000000
2 6 2 4 -85.1050110000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
2 6 1 6-1188.7488626986 0.0000000000
2 6 2 6-2377.4972753192 0.0000000000
2 6 3 6 -0.0000001338 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 8.5876700723 0.0000000000
2 6 2 8 -4.9581096076 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 1 0.0000000317 0.0000000000
3 6 2 1 -0.0000000350 0.0000000000
3 6 3 1 -4.1835730559 0.0000000000
3 6 1 2 -0.0000000282 0.0000000000
3 6 2 2 0.0000000330 0.0000000000
3 6 3 2 -4.1835729760 0.0000000000
3 6 1 3 0.0000008439 0.0000000000
3 6 2 3 0.0000002806 0.0000000000
3 6 3 3 -40.1695992399 0.0000000000
3 6 1 4 -0.0000008323 0.0000000000
3 6 2 4 -0.0000002885 0.0000000000
3 6 3 4 -40.1695990073 0.0000000000
3 6 1 6 0.0000001427 0.0000000000
3 6 2 6 -0.0000001338 0.0000000000
3 6 3 6 -112.2790813435 0.0000000000
3 6 1 7 2.1865767376 0.0000000000
3 6 2 7 2.1865768587 0.0000000000
3 6 3 7 -3.5405699648 0.0000000000
3 6 1 8 -0.0000000010 0.0000000000
3 6 2 8 -0.0000000002 0.0000000000
3 6 3 8 0.0000009088 0.0000000000
1 7 1 7 3.3297120438 0.0000000000
1 7 2 7 0.6573655261 0.0000000000
1 7 3 7 0.3802039595 0.0000000000
1 7 1 8 0.0000000016 0.0000000000
1 7 2 8 0.0000000009 0.0000000000
1 7 3 8 -0.0000000908 0.0000000000
2 7 1 7 0.6573657959 0.0000000000
2 7 2 7 3.3297118574 0.0000000000
2 7 3 7 0.3802039595 0.0000000000
2 7 1 8 -0.0000000015 0.0000000000
2 7 2 8 0.0000000007 0.0000000000
2 7 3 8 -0.0000000698 0.0000000000
3 7 1 7 0.3802034805 0.0000000000
3 7 2 7 0.3802037715 0.0000000000
3 7 3 7 3.4947265500 0.0000000000
3 7 1 8 -0.0000000004 0.0000000000
3 7 2 8 -0.0000000006 0.0000000000
3 7 3 8 -0.0000000041 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000001 0.0000000000
1 8 3 7 0.0000000001 0.0000000000
1 8 1 8 0.9202279442 0.0000000000
1 8 2 8 0.0000000024 0.0000000000
1 8 3 8 -0.0000000002 0.0000000000
2 8 1 7 -0.0000000004 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000004 0.0000000000
2 8 1 8 0.0000000024 0.0000000000
2 8 2 8 0.9202280680 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000049 0.0000000000
3 8 2 7 0.0000000050 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000002 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 1.3361731674 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 0.0813531264 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0030140955 0.0000000000
1 1 2 2 -0.0000000001 0.0000000000
1 1 3 2 0.0000000008 0.0000000000
1 1 1 3 -0.0075920227 0.0000000000
1 1 2 3 -0.0000000013 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -0.0767751818 0.0000000000
1 1 2 4 -0.0000000103 0.0000000000
1 1 3 4 -0.0000000010 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0813531280 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000001 0.0000000000
2 1 2 2 0.0030140952 0.0000000000
2 1 3 2 0.0000000013 0.0000000000
2 1 1 3 0.0000000013 0.0000000000
2 1 2 3 -0.0075920263 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 -0.0000000114 0.0000000000
2 1 2 4 -0.0767751680 0.0000000000
2 1 3 4 -0.0000000018 0.0000000000
3 1 1 1 -0.0000000001 0.0000000000
3 1 2 1 -0.0000000001 0.0000000000
3 1 3 1 0.0921090109 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0132426083 0.0000000000
3 1 1 3 0.0000000002 0.0000000000
3 1 2 3 0.0000000004 0.0000000000
3 1 3 3 -0.0373475782 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -0.0415187196 0.0000000000
1 2 1 1 0.0030140955 0.0000000000
1 2 2 1 0.0000000001 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0813531264 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -0.0767751787 0.0000000000
1 2 2 3 0.0000000156 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 -0.0075920227 0.0000000000
1 2 2 4 0.0000000013 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -0.0000000001 0.0000000000
2 2 2 1 0.0030140952 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0813531280 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000061 0.0000000000
2 2 2 3 -0.0767751772 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000013 0.0000000000
2 2 2 4 -0.0075920263 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000008 0.0000000000
3 2 2 1 0.0000000013 0.0000000000
3 2 3 1 -0.0132426083 0.0000000000
3 2 1 2 0.0000000001 0.0000000000
3 2 2 2 -0.0000000001 0.0000000000
3 2 3 2 0.0921090109 0.0000000000
3 2 1 3 0.0000000002 0.0000000000
3 2 2 3 0.0000000003 0.0000000000
3 2 3 3 -0.0415187102 0.0000000000
3 2 1 4 -0.0000000002 0.0000000000
3 2 2 4 0.0000000004 0.0000000000
3 2 3 4 -0.0373475782 0.0000000000
1 3 1 1 -0.0075920199 0.0000000000
1 3 2 1 0.0000000013 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -0.0767751756 0.0000000000
1 3 2 2 0.0000000115 0.0000000000
1 3 3 2 0.0000000002 0.0000000000
1 3 1 3 0.0800930446 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0042738995 0.0000000000
1 3 2 4 0.0000000001 0.0000000000
1 3 3 4 -0.0000000002 0.0000000000
2 3 1 1 -0.0000000013 0.0000000000
2 3 2 1 -0.0075920178 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000102 0.0000000000
2 3 2 2 -0.0767751866 0.0000000000
2 3 3 2 0.0000000003 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 2 3 0.0800930383 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.0000000001 0.0000000000
2 3 2 4 0.0042738997 0.0000000000
2 3 3 4 -0.0000000003 0.0000000000
3 3 1 1 0.0000000012 0.0000000000
3 3 2 1 0.0000000020 0.0000000000
3 3 3 1 -0.0373475687 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 -0.0415187102 0.0000000000
3 3 1 3 0.0000000008 0.0000000000
3 3 2 3 0.0000000015 0.0000000000
3 3 3 3 0.0870438475 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -0.0081774608 0.0000000000
1 4 1 1 -0.0767751787 0.0000000000
1 4 2 1 -0.0000000168 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0075920199 0.0000000000
1 4 2 2 -0.0000000013 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0042738995 0.0000000000
1 4 2 3 -0.0000000001 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0800930446 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 -0.0000000049 0.0000000000
2 4 2 1 -0.0767751774 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000013 0.0000000000
2 4 2 2 -0.0075920178 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000001 0.0000000000
2 4 2 3 0.0042738997 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0800930383 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 -0.0000000010 0.0000000000
3 4 2 1 -0.0000000018 0.0000000000
3 4 3 1 -0.0415187196 0.0000000000
3 4 1 2 -0.0000000012 0.0000000000
3 4 2 2 0.0000000020 0.0000000000
3 4 3 2 -0.0373475687 0.0000000000
3 4 1 3 -0.0000000002 0.0000000000
3 4 2 3 -0.0000000003 0.0000000000
3 4 3 3 -0.0081774608 0.0000000000
3 4 1 4 -0.0000000008 0.0000000000
3 4 2 4 0.0000000015 0.0000000000
3 4 3 4 0.0870438475 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 6 54.1399827511 0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 -0.0000000117 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 2 6 54.1399961642 0.0000000000
2 6 3 6 -0.0000000003 0.0000000000
3 6 1 6 -0.0000000117 0.0000000000
3 6 2 6 -0.0000000002 0.0000000000
3 6 3 6 9.9228722117 0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 6 1.1313027118 0.0000000000
2 1 1 6 0.0000016481 0.0000000000
3 1 1 6 -0.0000024755 0.0000000000
1 2 1 6 1.1313017571 0.0000000000
2 2 1 6 0.0000000055 0.0000000000
3 2 1 6 0.0000049335 0.0000000000
1 3 1 6 -8.5448875370 0.0000000000
2 3 1 6 0.0000035922 0.0000000000
3 3 1 6 0.0000045557 0.0000000000
1 4 1 6 -8.5448896142 0.0000000000
2 4 1 6 0.0000000057 0.0000000000
3 4 1 6 -0.0000091012 0.0000000000
1 1 2 6 -0.0000005302 0.0000000000
2 1 2 6 1.1313018059 0.0000000000
3 1 2 6 -0.0000014292 0.0000000000
1 2 2 6 -0.0000000210 0.0000000000
2 2 2 6 1.1313027606 0.0000000000
3 2 2 6 -0.0000000101 0.0000000000
1 3 2 6 -0.0000011687 0.0000000000
2 3 2 6 -8.5448794200 0.0000000000
3 3 2 6 0.0000026302 0.0000000000
1 4 2 6 -0.0000000306 0.0000000000
2 4 2 6 -8.5448773428 0.0000000000
3 4 2 6 0.0000000059 0.0000000000
1 1 3 6 0.0000000095 0.0000000000
2 1 3 6 -0.0000000017 0.0000000000
3 1 3 6 2.3341636811 0.0000000000
1 2 3 6 -0.0000000092 0.0000000000
2 2 3 6 0.0000000013 0.0000000000
3 2 3 6 2.3341636811 0.0000000000
1 3 3 6 0.0000000843 0.0000000000
2 3 3 6 0.0000002918 0.0000000000
3 3 3 6 -1.3931902440 0.0000000000
1 4 3 6 -0.0000000816 0.0000000000
2 4 3 6 -0.0000002913 0.0000000000
3 4 3 6 -1.3931902440 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 1 1.1313027737 0.0000000000
2 6 1 1 -0.0000004945 0.0000000000
3 6 1 1 0.0000000100 0.0000000000
1 6 2 1 0.0000017553 0.0000000000
2 6 2 1 1.1313018678 0.0000000000
3 6 2 1 -0.0000000008 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
3 6 3 1 2.3341636684 0.0000000000
1 6 1 2 1.1313018190 0.0000000000
2 6 1 2 -0.0000000567 0.0000000000
3 6 1 2 -0.0000000092 0.0000000000
1 6 2 2 -0.0000001018 0.0000000000
2 6 2 2 1.1313028225 0.0000000000
3 6 2 2 0.0000000013 0.0000000000
1 6 3 2 0.0000024580 0.0000000000
2 6 3 2 0.0000014191 0.0000000000
3 6 3 2 2.3341636811 0.0000000000
1 6 1 3 -8.5448874014 0.0000000000
2 6 1 3 -0.0000010904 0.0000000000
3 6 1 3 0.0000000845 0.0000000000
1 6 2 3 0.0000038269 0.0000000000
2 6 2 3 -8.5448792845 0.0000000000
3 6 2 3 0.0000002923 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
3 6 3 3 -1.3931902811 0.0000000000
1 6 1 4 -8.5448894786 0.0000000000
2 6 1 4 -0.0000001089 0.0000000000
3 6 1 4 -0.0000000816 0.0000000000
1 6 2 4 -0.0000002291 0.0000000000
2 6 2 4 -8.5448772073 0.0000000000
3 6 2 4 -0.0000002913 0.0000000000
1 6 3 4 -0.0000045455 0.0000000000
2 6 3 4 -0.0000026244 0.0000000000
3 6 3 4 -1.3931902440 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.0054651713 0.0000000000
1 7 2 7 0.0010789567 0.0000000000
1 7 3 7 0.0006240419 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000001 0.0000000000
2 7 1 7 0.0010789572 0.0000000000
2 7 2 7 0.0054651710 0.0000000000
2 7 3 7 0.0006240419 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000001 0.0000000000
3 7 1 7 0.0006240411 0.0000000000
3 7 2 7 0.0006240416 0.0000000000
3 7 3 7 0.0057360153 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0015104019 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0015104021 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0021931071 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 0.0619785228 0.0000000000
1 1 2 7 -0.0619785218 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.0000000000 0.0000000000
1 1 2 8 -0.0611587403 0.0000000000
1 1 3 8 0.0000000041 0.0000000000
2 1 1 7 -0.0000000003 0.0000000000
2 1 2 7 -0.0000000006 0.0000000000
2 1 3 7 -0.0000000003 0.0000000000
2 1 1 8 -0.0611586722 0.0000000000
2 1 2 8 0.0000000000 0.0000000000
2 1 3 8 -0.0619785281 0.0000000000
3 1 1 7 -0.0290200476 0.0000000000
3 1 2 7 -0.0290200868 0.0000000000
3 1 3 7 0.0732157025 0.0000000000
3 1 1 8 -0.0000000001 0.0000000000
3 1 2 8 -0.0000001114 0.0000000000
3 1 3 8 0.0000000119 0.0000000000
1 2 1 7 -0.0619785227 0.0000000000
1 2 2 7 0.0619785219 0.0000000000
1 2 3 7 0.0000000002 0.0000000000
1 2 1 8 0.0000000000 0.0000000000
1 2 2 8 -0.0611587406 0.0000000000
1 2 3 8 -0.0000000041 0.0000000000
2 2 1 7 0.0000000001 0.0000000000
2 2 2 7 0.0000000004 0.0000000000
2 2 3 7 0.0000000001 0.0000000000
2 2 1 8 -0.0611586723 0.0000000000
2 2 2 8 0.0000000000 0.0000000000
2 2 3 8 0.0619785281 0.0000000000
3 2 1 7 -0.0290200476 0.0000000000
3 2 2 7 -0.0290200868 0.0000000000
3 2 3 7 0.0732157025 0.0000000000
3 2 1 8 0.0000000002 0.0000000000
3 2 2 8 0.0000001115 0.0000000000
3 2 3 8 0.0000000119 0.0000000000
1 3 1 7 0.0663502820 0.0000000000
1 3 2 7 -0.0663502184 0.0000000000
1 3 3 7 -0.0000000022 0.0000000000
1 3 1 8 0.0000000002 0.0000000000
1 3 2 8 0.0611587405 0.0000000000
1 3 3 8 0.0000000126 0.0000000000
2 3 1 7 -0.0000000028 0.0000000000
2 3 2 7 -0.0000000026 0.0000000000
2 3 3 7 -0.0000000027 0.0000000000
2 3 1 8 0.0611586722 0.0000000000
2 3 2 8 0.0000000000 0.0000000000
2 3 3 8 -0.0663502450 0.0000000000
3 3 1 7 0.0290200476 0.0000000000
3 3 2 7 0.0290200868 0.0000000000
3 3 3 7 -0.0732157025 0.0000000000
3 3 1 8 0.0000000001 0.0000000000
3 3 2 8 0.0000001217 0.0000000000
3 3 3 8 -0.0000000119 0.0000000000
1 4 1 7 -0.0663502821 0.0000000000
1 4 2 7 0.0663502183 0.0000000000
1 4 3 7 0.0000000021 0.0000000000
1 4 1 8 -0.0000000001 0.0000000000
1 4 2 8 0.0611587403 0.0000000000
1 4 3 8 -0.0000000126 0.0000000000
2 4 1 7 0.0000000030 0.0000000000
2 4 2 7 0.0000000028 0.0000000000
2 4 3 7 0.0000000029 0.0000000000
2 4 1 8 0.0611586722 0.0000000000
2 4 2 8 0.0000000000 0.0000000000
2 4 3 8 0.0663502450 0.0000000000
3 4 1 7 0.0290200476 0.0000000000
3 4 2 7 0.0290200868 0.0000000000
3 4 3 7 -0.0732157025 0.0000000000
3 4 1 8 -0.0000000002 0.0000000000
3 4 2 8 -0.0000001218 0.0000000000
3 4 3 8 -0.0000000119 0.0000000000
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 0.0000000000 0.0000000000
1 6 2 8 0.0169430062 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 0.0169429516 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 7 0.0070446797 0.0000000000
3 6 2 7 0.0070446801 0.0000000000
3 6 3 7 -0.0114069546 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 0.0000000000 0.0000000000
3 6 3 8 0.0000000029 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-9.488921E-07 -9.419267E-07 8.977275E-07 2.444622E-04 2.444622E-04
8.306622E-04 9.143967E-04 1.054401E-03 1.054401E-03 1.094524E-03
1.132052E-03 1.132052E-03
Phonon frequencies in cm-1 :
- -2.082578E-01 -2.067290E-01 1.970284E-01 5.365326E+01 5.365326E+01
- 1.823093E+02 2.006869E+02 2.314142E+02 2.314142E+02 2.402203E+02
- 2.484566E+02 2.484566E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-9.488921E-07 8.977275E-07 2.444622E-04 2.444622E-04 3.604435E-04
8.306622E-04 9.143967E-04 1.054401E-03 1.054401E-03 1.094524E-03
1.132052E-03 1.251655E-03
Phonon frequencies in cm-1 :
- -2.082578E-01 1.970284E-01 5.365326E+01 5.365326E+01 7.910821E+01
- 1.823093E+02 2.006869E+02 2.314142E+02 2.314142E+02 2.402203E+02
- 2.484566E+02 2.747065E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-9.419267E-07 8.977142E-07 2.444622E-04 2.444622E-04 3.604431E-04
8.306622E-04 9.143967E-04 1.054401E-03 1.054401E-03 1.094524E-03
1.132052E-03 1.251655E-03
Phonon frequencies in cm-1 :
- -2.067290E-01 1.970255E-01 5.365326E+01 5.365326E+01 7.910811E+01
- 1.823093E+02 2.006869E+02 2.314142E+02 2.314142E+02 2.402203E+02
- 2.484566E+02 2.747064E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-9.488795E-07 -9.419267E-07 1.083936E-04 2.444622E-04 2.444622E-04
8.306622E-04 9.143967E-04 1.054401E-03 1.054401E-03 1.132052E-03
1.132052E-03 1.193115E-03
Phonon frequencies in cm-1 :
- -2.082550E-01 -2.067290E-01 2.378965E+01 5.365326E+01 5.365326E+01
- 1.823093E+02 2.006869E+02 2.314142E+02 2.314142E+02 2.484566E+02
- 2.484566E+02 2.618585E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5526000000E+00 7.5526000000E+00 1.2333300000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
ecut 4.00000000E+00 Hartree
etotal1 -2.1334564985E+01
etotal2 -3.6835189590E+00
etotal3 1.3361730691E+00
fcart1 0.0000000000E+00 0.0000000000E+00 1.4370126966E-04
0.0000000000E+00 0.0000000000E+00 1.4370126966E-04
0.0000000000E+00 0.0000000000E+00 -1.4370126966E-04
0.0000000000E+00 0.0000000000E+00 -1.4370126966E-04
fcart3 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
getddk1 0
getddk2 2
getddk3 2
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
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
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
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
kptrlen 1.51052000E+01
kptopt1 1
kptopt2 3
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
P mkmem1 2
P mkmem2 8
P mkmem3 8
P mkqmem1 2
P mkqmem2 8
P mkqmem3 8
P mk1mem1 2
P mk1mem2 8
P mk1mem3 8
natom 4
nband1 8
nband2 8
nband3 8
ndtset 3
ngfft 15 15 24
ngroup_rf 2
nkpt1 2
nkpt2 8
nkpt3 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 12
ntypat 2
occ1 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
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
paral_rf 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 4
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
strten1 2.5421688167E-04 2.5421688167E-04 5.6329036734E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 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 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
typat 1 1 2 2
wtk1 0.25000 0.75000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.1537374611E+00 1.9983319011E+00 5.7358888439E-03
1.1537374611E+00 1.9983319011E+00 3.2689865358E+00
-1.1537374611E+00 1.9983319011E+00 2.4417742512E+00
1.1537374611E+00 1.9983319011E+00 5.7050248982E+00
xcart -2.1802478215E+00 3.7763000000E+00 1.0839258998E-02
2.1802478215E+00 3.7763000000E+00 6.1774892590E+00
-2.1802478215E+00 3.7763000000E+00 4.6142845939E+00
2.1802478215E+00 3.7763000000E+00 1.0780934594E+01
xred 3.3333333333E-01 6.6666666667E-01 8.7886121300E-04
6.6666666667E-01 3.3333333333E-01 5.0087886121E-01
3.3333333333E-01 6.6666666667E-01 3.7413219446E-01
6.6666666667E-01 3.3333333333E-01 8.7413219446E-01
znucl 31.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 48.6 0.81 0.013
- Total wall clock time (s,m,h): 48.6 0.81 0.013
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 24.841 51.1 24.724 50.9 33557
- fourwf(G->r) 5.002 10.3 4.960 10.2 11456
- nonlop(apply) 3.775 7.8 3.877 8.0 28373
- projbd 3.341 6.9 3.448 7.1 63126
- cgwf3-O(npw) 2.092 4.3 2.035 4.2 -1
- vtowfk3(contrib) 1.066 2.2 1.048 2.2 -1
- nonlop(forces) 0.889 1.8 0.858 1.8 6976
- getghc-other 0.743 1.5 0.792 1.6 -1
- fourdp 0.560 1.2 0.546 1.1 1195
- vtorho3-kpt loop 0.489 1.0 0.493 1.0 189
- timing timab 0.409 0.8 0.409 0.8 10
- invars2 0.366 0.8 0.367 0.8 3
- pspini 0.324 0.7 0.323 0.7 3
- inwffil 0.302 0.6 0.306 0.6 48
- 52 others 1.295 2.7 1.299 2.7
- subtotal 45.493 93.7 45.485 93.6
================================================================================
Calculation completed.
Delivered 58 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 48.6 wall= 48.6
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