scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v4/Refs/t81.abo

3088 lines
156 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t81-t82-t83/t81.abi
- output file -> t81.abo
- root for input files -> t81i
- root for output files -> t81o
DATASET 1 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 142 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 1.934 Mbytes of memory.
P Max. in main chain + fourwf.f
P 33 blocks of mpw integer numbers, for 0.018 Mbytes.
P 97 blocks of mpw real(dp) numbers, for 0.105 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 39 blocks of nfft real(dp) numbers, for 1.219 Mbytes.
P Additional real(dp) numbers, for 0.324 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 1.934 Mbytes.
P Main chain + nonlop.f + opernl.f 1.863 Mbytes.
P XC chain 1.611 Mbytes.
P mkrho chain 1.629 Mbytes.
P fourdp chain 1.627 Mbytes.
- parallel k-point chain 1.549 Mbytes.
P newvtr chain 1.611 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.089 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 142
nfft = 4096 nkpt = 16
================================================================================
P This job should need less than 1.882 Mbytes of memory.
P Max. in main chain + fourwf.f
P 102 blocks of mpw integer numbers, for 0.055 Mbytes.
P 444 blocks of mpw real(dp) numbers, for 0.481 Mbytes.
P 25 blocks of nfft real(dp) numbers, for 0.781 Mbytes.
P Additional real(dp) numbers, for 0.327 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 1.882 Mbytes.
P Main chain + nonlop.f + opernl.f 1.818 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.141 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0215000000E+01 1.0215000000E+01 9.7000000000E+00 Bohr
amu 2.80855000E+01
asr 0
chneut 0
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
jdtset 1 2
kpt1 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 2 -2 -2 2 2 2 -2 2
kptrlen 1.98701941E+01
P mkmem1 10
P mkmem2 16
P mkqmem1 10
P mkqmem2 16
P mk1mem1 10
P mk1mem2 16
natom 2
nband1 4
nband2 4
ndtset 2
ngfft 16 16 16
nkpt1 10
nkpt2 16
nqpt1 0
nqpt2 1
nstep 50
nsym 4
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
prtvol 10
rfphon1 0
rfphon2 1
rfstrs1 0
rfstrs2 3
rprim 2.4989580000E-02 4.9937513000E-01 5.0000000000E-01
4.9937513000E-01 2.4989580000E-02 5.0000000000E-01
5.2436470000E-01 5.2436470000E-01 0.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 12
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-18
tolvrs2 1.00000000E-10
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.06250
0.06250 0.06250 0.06250 0.12500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 9.9915739844E-03 9.9915739844E-03 1.7615667522E-02
1.3715211914E+00 1.3715211914E+00 1.3337706289E+00
xcart 1.8881338467E-02 1.8881338467E-02 3.3288787264E-02
2.5917994372E+00 2.5917994372E+00 2.5204612127E+00
xred 3.2588142207E-03 3.2588142207E-03 2.8033396556E-04
2.4674118578E-01 2.4674118578E-01 2.4971966604E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 142, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.2552686 5.1011170 5.1075000 G(1)= -0.1031811 0.1031811 0.0978953
R(2)= 5.1011170 0.2552686 5.1075000 G(2)= 0.1031811 -0.1031811 0.0978953
R(3)= 5.0863376 5.0863376 0.0000000 G(3)= 0.0983026 0.0983026 -0.1030928
Unit cell volume ucvol= 2.5177545E+02 bohr^3
Angles (23,13,12)= 5.83745143E+01 5.83745143E+01 5.66387016E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.20460
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.075345 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 142 for ikpt= 1 by node 0
P newkpt: treating 4 bands with npw= 132 for ikpt= 2 by node 0
P newkpt: treating 4 bands with npw= 133 for ikpt= 3 by node 0
P newkpt: treating 4 bands with npw= 131 for ikpt= 4 by node 0
P newkpt: treating 4 bands with npw= 132 for ikpt= 5 by node 0
P newkpt: treating 4 bands with npw= 140 for ikpt= 6 by node 0
P newkpt: treating 4 bands with npw= 135 for ikpt= 7 by node 0
P newkpt: treating 4 bands with npw= 140 for ikpt= 8 by node 0
P newkpt: treating 4 bands with npw= 133 for ikpt= 9 by node 0
P newkpt: treating 4 bands with npw= 137 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 135.125 135.071
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8392955208593 -8.839E+00 1.821E-03 3.663E+00
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20031 Average Vxc (hartree)= -0.35942
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.20351 0.07474 0.17684 0.18348
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.13027 -0.02071 0.07965 0.12644
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.12676 -0.02204 0.08312 0.12224
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.12536 -0.02734 0.08387 0.13066
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.13056 -0.01958 0.08388 0.12270
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.20497 0.06953 0.17404 0.19469
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.20739 0.05944 0.18710 0.20031
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.14103 -0.02254 0.07955 0.14810
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.13191 -0.02899 0.07989 0.14533
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.13792 -0.01906 0.08496 0.13462
ETOT 2 -8.8454421835149 -6.147E-03 2.088E-08 7.912E-02
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.23037 Average Vxc (hartree)= -0.36192
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18214 0.09950 0.20271 0.21229
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10680 0.00496 0.10067 0.14910
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10324 0.00375 0.10384 0.14563
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10195 -0.00102 0.10142 0.15648
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10642 0.00406 0.10573 0.14630
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18316 0.09296 0.19913 0.22489
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18499 0.07895 0.21616 0.23037
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11544 -0.00336 0.10094 0.17406
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10789 -0.00427 0.09706 0.17155
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11263 -0.00066 0.10811 0.16005
ETOT 3 -8.8455139996274 -7.182E-05 3.950E-07 1.897E-03
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22991 Average Vxc (hartree)= -0.36222
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18305 0.09867 0.20269 0.21195
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10747 0.00425 0.09944 0.14869
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10388 0.00294 0.10275 0.14519
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10257 -0.00191 0.10056 0.15585
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10709 0.00331 0.10458 0.14582
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18408 0.09215 0.19911 0.22442
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18593 0.07828 0.21584 0.22991
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11620 -0.00390 0.09970 0.17335
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10856 -0.00507 0.09608 0.17085
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11338 -0.00122 0.10691 0.15940
ETOT 4 -8.8455152145054 -1.215E-06 1.884E-08 1.561E-05
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22995 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18313 0.09865 0.20262 0.21198
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10752 0.00423 0.09936 0.14862
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10393 0.00293 0.10265 0.14514
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10262 -0.00190 0.10038 0.15585
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10713 0.00325 0.10451 0.14577
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18415 0.09210 0.19903 0.22448
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18599 0.07813 0.21584 0.22995
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11620 -0.00405 0.09960 0.17335
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10860 -0.00509 0.09589 0.17086
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11338 -0.00139 0.10686 0.15938
ETOT 5 -8.8455152252620 -1.076E-08 1.287E-10 1.032E-07
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09863 0.20261 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09934 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15583
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10714 0.00324 0.10448 0.14576
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09208 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07812 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09958 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09587 0.17084
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 6 -8.8455152253505 -8.847E-11 2.961E-12 1.835E-09
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09934 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 7 -8.8455152253518 -1.393E-12 1.803E-14 1.780E-11
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 8 -8.8455152253519 -8.882E-15 6.479E-16 1.029E-13
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 9 -8.8455152253518 5.329E-15 1.690E-18 4.592E-16
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 10 -8.8455152253518 1.066E-14 1.133E-20 6.226E-18
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
ETOT 11 -8.8455152253519 -1.599E-14 6.969E-23 7.618E-20
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
At SCF step 11 vres2 = 7.62E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21316662E-04 sigma(3 2)= 7.14665922E-05
sigma(2 2)= -1.21316662E-04 sigma(3 1)= 7.14665922E-05
sigma(3 3)= -1.59332607E-05 sigma(2 1)= 1.35902866E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.2552686, 5.1011170, 5.1075000, ]
- [ 5.1011170, 0.2552686, 5.1075000, ]
- [ 5.0863376, 5.0863376, 0.0000000, ]
lattice_lengths: [ 7.22310, 7.22310, 7.19317, ]
lattice_angles: [ 58.375, 58.375, 56.639, ] # degrees, (23, 13, 12)
lattice_volume: 2.5177545E+02
convergence: {deltae: -1.599E-14, res2: 7.618E-20, residm: 6.969E-23, diffor: null, }
etotal : -8.84551523E+00
entropy : 0.00000000E+00
fermie : 2.29926937E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.21316662E-04, 1.35902866E-04, 7.14665922E-05, ]
- [ 1.35902866E-04, -1.21316662E-04, 7.14665922E-05, ]
- [ 7.14665922E-05, 7.14665922E-05, -1.59332607E-05, ]
pressure_GPa: 2.5358E+00
xred :
- [ 3.2588E-03, 3.2588E-03, 2.8033E-04, Si]
- [ 2.4674E-01, 2.4674E-01, 2.4972E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.76356010E-04, 1.76356010E-04, 1.11733738E-04, ]
- [ -1.76356010E-04, -1.76356010E-04, -1.11733738E-04, ]
force_length_stats: {min: 2.73289796E-04, max: 2.73289796E-04, mean: 2.73289796E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.84760076
2 2.00000 1.84760076
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.309E-24; max= 69.692E-24
0.0000 -0.2500 0.0000 1 4.84003E-23 kpt; spin; max resid(k); each band:
4.66E-23 3.41E-23 3.78E-23 4.84E-23
0.2500 0.5000 0.0000 1 6.96916E-23 kpt; spin; max resid(k); each band:
4.04E-23 3.73E-23 2.96E-24 6.97E-23
0.0000 0.5000 0.2500 1 5.66912E-23 kpt; spin; max resid(k); each band:
5.67E-23 8.10E-24 4.99E-23 1.30E-23
0.2500 -0.2500 0.2500 1 4.74629E-23 kpt; spin; max resid(k); each band:
4.75E-23 2.86E-23 2.67E-23 3.43E-23
0.0000 -0.2500 0.5000 1 2.20406E-23 kpt; spin; max resid(k); each band:
2.20E-23 1.26E-23 1.68E-23 1.22E-23
0.0000 0.0000 0.2500 1 1.58755E-23 kpt; spin; max resid(k); each band:
1.59E-23 6.64E-24 1.19E-23 1.38E-23
0.2500 0.2500 0.2500 1 4.31331E-23 kpt; spin; max resid(k); each band:
4.31E-23 4.03E-23 4.10E-23 2.36E-24
0.5000 0.5000 0.2500 1 5.23718E-23 kpt; spin; max resid(k); each band:
4.00E-23 1.23E-23 5.24E-23 2.60E-25
-0.2500 -0.2500 0.2500 1 5.82694E-24 kpt; spin; max resid(k); each band:
1.66E-24 5.83E-24 1.48E-24 1.76E-25
0.2500 0.5000 0.5000 1 4.16106E-23 kpt; spin; max resid(k); each band:
3.38E-23 4.16E-23 1.15E-23 3.09E-23
reduced coordinates (array xred) for 2 atoms
0.003258814221 0.003258814221 0.000280333966
0.246741185780 0.246741185780 0.249719666040
rms dE/dt= 1.6136E-03; max dE/dt= 1.7940E-03; dE/dt below (all hartree)
1 -0.001515310841 -0.001515310841 -0.001794012402
2 0.001515310841 0.001515310841 0.001794012402
cartesian coordinates (angstrom) at end:
1 0.00999157398439 0.00999157398439 0.01761566752195
2 1.37152119141722 1.37152119141722 1.33377062891855
cartesian forces (hartree/bohr) at end:
1 0.00017635600964 0.00017635600964 0.00011173373786
2 -0.00017635600964 -0.00017635600964 -0.00011173373786
frms,max,avg= 1.5778394E-04 1.7635601E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00906858987208 0.00906858987208 0.00574557932886
2 -0.00906858987208 -0.00906858987208 -0.00574557932886
frms,max,avg= 8.1135756E-03 9.0685899E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.215000000000 10.215000000000 9.700000000000 bohr
= 5.405545185747 5.405545185747 5.133018923323 angstroms
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22993 Average Vxc (hartree)= -0.36226
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.18315 0.09862 0.20260 0.21196
kpt# 2, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.10754 0.00421 0.09933 0.14860
kpt# 3, nband= 4, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.10395 0.00291 0.10263 0.14512
kpt# 4, nband= 4, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.10264 -0.00192 0.10036 0.15582
kpt# 5, nband= 4, wtk= 0.12500, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.10715 0.00323 0.10448 0.14575
kpt# 6, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.18417 0.09207 0.19902 0.22446
kpt# 7, nband= 4, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.18601 0.07811 0.21582 0.22993
kpt# 8, nband= 4, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.11622 -0.00406 0.09957 0.17333
kpt# 9, nband= 4, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.10862 -0.00511 0.09586 0.17083
kpt# 10, nband= 4, wtk= 0.12500, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.11340 -0.00141 0.10683 0.15936
Total charge density [el/Bohr^3]
) Maximum= 9.5386E-02 at reduced coord. 0.1250 0.6250 0.1250
)Next maximum= 9.5386E-02 at reduced coord. 0.6250 0.1250 0.1250
) Minimum= 3.7337E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.7337E-03 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.08127752319145E+00
hartree : 5.16270879861078E-01
xc : -3.57607743092602E+00
Ewald energy : -8.60098620066545E+00
psp_core : 9.11205497929218E-02
local_psp : -2.35007474587853E+00
non_local_psp : 1.99295419927269E+00
total_energy : -8.84551522535186E+00
total_energy_eV : -2.40698710236524E+02
band_energy : 3.89513928957160E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.473615467053 -0.473615467053 -0.349020138130
2 0.473615467053 0.473615467053 0.349020138130
nonlocal contribution to red. grads
1 -0.167081980792 -0.167081980792 -0.122505740836
2 0.167081980792 0.167081980792 0.122505740836
local psp contribution to red. grads
1 0.623416723712 0.623416723712 0.458182027928
2 -0.623416723712 -0.623416723712 -0.458182027928
core charge xc contribution to reduced grads
1 0.015765413289 0.015765413289 0.011549838622
2 -0.015765413289 -0.015765413289 -0.011549838622
residual contribution to red. grads
1 0.000000000003 0.000000000003 0.000000000014
2 -0.000000000003 -0.000000000003 -0.000000000014
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21316662E-04 sigma(3 2)= 7.14665922E-05
sigma(2 2)= -1.21316662E-04 sigma(3 1)= 7.14665922E-05
sigma(3 3)= -1.59332607E-05 sigma(2 1)= 1.35902866E-04
-Cartesian components of stress tensor (GPa) [Pressure= 2.5358E+00 GPa]
- sigma(1 1)= -3.56925881E+00 sigma(3 2)= 2.10261938E+00
- sigma(2 2)= -3.56925881E+00 sigma(3 1)= 2.10261938E+00
- sigma(3 3)= -4.68772635E-01 sigma(2 1)= 3.99839969E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 142, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.2552686 5.1011170 5.1075000 G(1)= -0.1031811 0.1031811 0.0978953
R(2)= 5.1011170 0.2552686 5.1075000 G(2)= 0.1031811 -0.1031811 0.0978953
R(3)= 5.0863376 5.0863376 0.0000000 G(3)= 0.0983026 0.0983026 -0.1030928
Unit cell volume ucvol= 2.5177545E+02 bohr^3
Angles (23,13,12)= 5.83745143E+01 5.83745143E+01 5.66387016E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.20460
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 6.075345 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
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= 5
4) idir= 2 ipert= 5
5) idir= 3 ipert= 5
6) idir= 1 ipert= 6
7) idir= 2 ipert= 6
8) idir= 3 ipert= 6
================================================================================
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.
--------------------------------------------------------------------------------
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 : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.259283439259 -3.877E+01 5.814E-02 2.733E+03
ETOT 2 8.0711287118757 -9.188E+00 9.713E-03 2.339E+01
ETOT 3 7.9733561272473 -9.777E-02 7.960E-05 1.209E+00
ETOT 4 7.9699930386013 -3.363E-03 2.351E-06 6.770E-02
ETOT 5 7.9697881926877 -2.048E-04 1.284E-07 7.111E-04
ETOT 6 7.9697865707201 -1.622E-06 1.124E-09 8.518E-06
ETOT 7 7.9697865549451 -1.577E-08 1.846E-11 2.194E-07
ETOT 8 7.9697865545259 -4.192E-10 3.529E-13 1.903E-09
ETOT 9 7.9697865545226 -3.290E-12 3.116E-15 3.610E-11
At SCF step 9 vres2 = 3.61E-11 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.843E-17; max= 31.156E-16
0.0000 -0.2500 0.0000 1 2.79814E-15 kpt; spin; max resid(k); each band:
3.19E-16 2.80E-15 1.66E-15 2.17E-16
0.2500 0.5000 0.0000 1 2.28969E-15 kpt; spin; max resid(k); each band:
2.14E-16 2.29E-15 1.55E-15 1.62E-15
0.5000 -0.2500 0.0000 1 2.67022E-15 kpt; spin; max resid(k); each band:
2.24E-16 1.40E-15 2.67E-15 1.43E-15
0.0000 0.5000 0.2500 1 1.48399E-15 kpt; spin; max resid(k); each band:
2.05E-16 1.48E-15 2.47E-16 9.17E-16
0.2500 -0.2500 0.2500 1 2.27425E-15 kpt; spin; max resid(k); each band:
1.96E-16 2.27E-15 2.13E-15 4.99E-16
0.0000 -0.2500 0.5000 1 1.72953E-15 kpt; spin; max resid(k); each band:
1.74E-16 1.73E-15 2.65E-16 8.81E-16
0.2500 0.0000 0.0000 1 1.01313E-15 kpt; spin; max resid(k); each band:
3.64E-16 2.05E-16 1.01E-15 4.51E-16
0.0000 0.0000 0.2500 1 1.50468E-15 kpt; spin; max resid(k); each band:
3.14E-16 2.36E-16 1.07E-15 1.50E-15
0.2500 0.2500 0.2500 1 6.66283E-16 kpt; spin; max resid(k); each band:
3.23E-16 1.72E-16 5.37E-16 6.66E-16
0.5000 0.5000 0.2500 1 9.53165E-16 kpt; spin; max resid(k); each band:
1.69E-16 9.53E-16 3.27E-16 4.61E-16
-0.2500 -0.2500 0.2500 1 3.11560E-15 kpt; spin; max resid(k); each band:
1.71E-16 1.78E-15 3.12E-15 6.87E-16
0.2500 0.5000 0.5000 1 2.42706E-15 kpt; spin; max resid(k); each band:
1.51E-15 2.43E-15 2.84E-16 1.59E-15
0.5000 -0.2500 0.5000 1 1.10298E-15 kpt; spin; max resid(k); each band:
2.00E-16 1.10E-15 3.57E-16 8.42E-16
0.2500 -0.2500 -0.2500 1 2.45816E-15 kpt; spin; max resid(k); each band:
2.56E-16 1.30E-16 2.46E-15 2.57E-16
0.5000 0.0000 0.2500 1 9.88719E-16 kpt; spin; max resid(k); each band:
2.68E-16 9.89E-16 2.26E-16 2.81E-16
0.2500 0.0000 0.5000 1 2.62371E-15 kpt; spin; max resid(k); each band:
1.85E-16 2.62E-15 2.52E-15 2.81E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.50664933E+01 eigvalue= -7.11374778E+00 local= -5.03555953E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.45707936E+01 Hartree= 1.41374244E+01 xc= -5.37572589E+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= 3.16982901E+01 enl1= -7.15434839E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.80571387E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.30530090E+00 fr.nonlo= 4.39909580E+01 Ewald= 1.43463740E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -7.93241556E+00 frxc 2 = 6.92730972E+00
Resulting in :
2DEtotal= 0.7969786555E+01 Ha. Also 2DEtotal= 0.216868921217E+03 eV
(2DErelax= -4.8057138710E+01 Ha. 2DEnonrelax= 5.6026925265E+01 Ha)
( non-var. 2DEtotal : 7.9697865190E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 17.026293742253 -3.833E+01 5.982E-02 2.742E+03
ETOT 2 7.8817549951488 -9.145E+00 9.132E-03 2.139E+01
ETOT 3 7.7917312085825 -9.002E-02 6.051E-05 1.109E+00
ETOT 4 7.7888963661755 -2.835E-03 2.078E-06 5.980E-02
ETOT 5 7.7887143198643 -1.820E-04 1.088E-07 9.237E-04
ETOT 6 7.7887118384106 -2.481E-06 1.300E-09 9.587E-06
ETOT 7 7.7887118201276 -1.828E-08 1.688E-11 2.217E-07
ETOT 8 7.7887118197007 -4.270E-10 3.834E-13 1.461E-09
ETOT 9 7.7887118196984 -2.217E-12 2.390E-15 2.274E-11
At SCF step 9 vres2 = 2.27E-11 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.395E-17; max= 23.899E-16
0.0000 -0.2500 0.0000 1 2.16843E-15 kpt; spin; max resid(k); each band:
2.07E-16 2.17E-15 1.47E-15 9.38E-16
0.2500 0.5000 0.0000 1 2.35669E-15 kpt; spin; max resid(k); each band:
1.29E-16 1.04E-15 2.36E-15 8.57E-16
0.0000 0.5000 0.2500 1 1.86193E-15 kpt; spin; max resid(k); each band:
1.53E-16 1.86E-15 1.65E-15 2.78E-16
0.2500 -0.2500 0.2500 1 1.82333E-15 kpt; spin; max resid(k); each band:
1.43E-16 1.82E-15 1.35E-15 3.29E-16
0.0000 -0.2500 0.5000 1 1.01687E-15 kpt; spin; max resid(k); each band:
1.72E-16 1.02E-15 1.86E-16 2.09E-16
0.0000 0.0000 0.2500 1 8.06524E-16 kpt; spin; max resid(k); each band:
2.45E-16 1.71E-16 8.07E-16 1.45E-16
0.2500 0.2500 0.2500 1 1.11094E-15 kpt; spin; max resid(k); each band:
2.45E-16 1.51E-16 5.72E-16 1.11E-15
0.5000 0.5000 0.2500 1 2.38986E-15 kpt; spin; max resid(k); each band:
1.33E-15 1.52E-15 2.39E-15 1.17E-15
-0.2500 -0.2500 0.2500 1 1.93108E-15 kpt; spin; max resid(k); each band:
1.60E-16 1.56E-15 1.93E-15 1.22E-15
0.2500 0.5000 0.5000 1 5.57802E-16 kpt; spin; max resid(k); each band:
1.45E-16 5.58E-16 2.85E-16 5.04E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.39799768E+01 eigvalue= -6.90552719E+00 local= -4.94162241E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.45248508E+01 Hartree= 1.40288340E+01 xc= -5.31937169E+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= 3.12030923E+01 enl1= -7.06167097E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.75707803E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.00194235E-02 fr.nonlo= 4.28274847E+01 Ewald= 1.34398809E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -7.87451060E+00 frxc 2 = 6.92661769E+00
Resulting in :
2DEtotal= 0.7788711820E+01 Ha. Also 2DEtotal= 0.211941627101E+03 eV
(2DErelax= -4.7570780270E+01 Ha. 2DEnonrelax= 5.5359492090E+01 Ha)
( non-var. 2DEtotal : 7.7887118681E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.8597771548465 -3.632E+00 6.528E-03 7.639E+01
ETOT 2 1.6719221451848 -1.879E-01 1.390E-04 1.545E+00
ETOT 3 1.6696125326970 -2.310E-03 1.994E-06 4.855E-02
ETOT 4 1.6695437086811 -6.882E-05 4.653E-08 6.494E-04
ETOT 5 1.6695428971315 -8.115E-07 8.587E-10 1.718E-06
ETOT 6 1.6695428934188 -3.713E-09 3.596E-12 3.700E-08
ETOT 7 1.6695428933614 -5.742E-11 6.419E-14 5.488E-10
ETOT 8 1.6695428933605 -9.006E-13 1.038E-15 6.662E-12
At SCF step 8 vres2 = 6.66E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.226E-17; max= 10.383E-16
0.0000 -0.2500 0.0000 1 5.47850E-16 kpt; spin; max resid(k); each band:
4.06E-16 5.48E-16 2.97E-16 4.33E-17
0.2500 0.5000 0.0000 1 4.78965E-16 kpt; spin; max resid(k); each band:
2.80E-16 3.82E-16 4.79E-16 5.18E-17
0.5000 -0.2500 0.0000 1 5.01898E-16 kpt; spin; max resid(k); each band:
3.83E-16 3.17E-16 4.58E-16 5.02E-16
0.0000 0.5000 0.2500 1 7.43182E-16 kpt; spin; max resid(k); each band:
2.31E-16 1.85E-16 4.98E-16 7.43E-16
0.2500 -0.2500 0.2500 1 9.04160E-16 kpt; spin; max resid(k); each band:
1.81E-16 4.61E-16 9.04E-16 3.88E-16
0.0000 -0.2500 0.5000 1 5.73178E-16 kpt; spin; max resid(k); each band:
2.67E-16 3.01E-16 3.68E-16 5.73E-16
0.2500 0.0000 0.0000 1 4.49967E-16 kpt; spin; max resid(k); each band:
4.44E-16 4.50E-16 2.35E-16 2.38E-16
0.0000 0.0000 0.2500 1 8.99031E-16 kpt; spin; max resid(k); each band:
4.26E-16 8.99E-16 2.30E-16 6.64E-17
0.2500 0.2500 0.2500 1 4.70716E-16 kpt; spin; max resid(k); each band:
3.52E-16 4.71E-16 1.80E-16 7.25E-17
0.5000 0.5000 0.2500 1 1.03833E-15 kpt; spin; max resid(k); each band:
3.18E-16 1.04E-16 1.04E-15 1.85E-16
-0.2500 -0.2500 0.2500 1 8.31316E-16 kpt; spin; max resid(k); each band:
2.00E-16 5.85E-16 8.31E-16 3.49E-16
0.2500 0.5000 0.5000 1 3.97931E-16 kpt; spin; max resid(k); each band:
2.41E-16 3.17E-16 7.40E-17 3.98E-16
0.5000 -0.2500 0.5000 1 2.95802E-16 kpt; spin; max resid(k); each band:
1.94E-16 2.96E-16 7.18E-17 8.39E-17
0.2500 -0.2500 -0.2500 1 9.36071E-16 kpt; spin; max resid(k); each band:
1.88E-16 5.35E-16 9.36E-16 3.83E-16
0.5000 0.0000 0.2500 1 6.82078E-16 kpt; spin; max resid(k); each band:
2.08E-16 1.70E-16 6.44E-16 6.82E-16
0.2500 0.0000 0.5000 1 5.49048E-16 kpt; spin; max resid(k); each band:
1.92E-16 3.36E-16 4.03E-16 5.49E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.63033181E+00 eigvalue= -8.86665918E-01 local= -3.24201411E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.29646229E+00 Hartree= 2.28518556E-01 xc= -2.47417320E-01
kin1= -4.80347172E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.97588806E+00 enl1= -4.77402260E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.82239096E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -3.87415732E-01 fr.kin= 4.13223804E+00 fr.loc= 2.31230693E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.25382243E+00 fr.xc= -3.29036832E-01 Ewald= -3.58110153E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 9.11205498E-02
Resulting in :
2DEtotal= 0.1669542893E+01 Ha. Also 2DEtotal= 0.454305725420E+02 eV
(2DErelax= -3.8223909620E+00 Ha. 2DEnonrelax= 5.4919338554E+00 Ha)
( non-var. 2DEtotal : 1.6695429729E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.8597771548512 -3.632E+00 6.528E-03 7.639E+01
ETOT 2 1.6719221451909 -1.879E-01 1.390E-04 1.545E+00
ETOT 3 1.6696125327032 -2.310E-03 1.994E-06 4.855E-02
ETOT 4 1.6695437086872 -6.882E-05 4.653E-08 6.494E-04
ETOT 5 1.6695428971376 -8.115E-07 8.587E-10 1.718E-06
ETOT 6 1.6695428934249 -3.713E-09 3.596E-12 3.700E-08
ETOT 7 1.6695428933675 -5.743E-11 6.419E-14 5.488E-10
ETOT 8 1.6695428933666 -8.971E-13 1.038E-15 6.662E-12
At SCF step 8 vres2 = 6.66E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.226E-17; max= 10.383E-16
0.0000 -0.2500 0.0000 1 4.49967E-16 kpt; spin; max resid(k); each band:
4.44E-16 4.50E-16 2.35E-16 2.38E-16
0.2500 0.5000 0.0000 1 5.01898E-16 kpt; spin; max resid(k); each band:
3.83E-16 3.17E-16 4.58E-16 5.02E-16
0.5000 -0.2500 0.0000 1 4.78965E-16 kpt; spin; max resid(k); each band:
2.80E-16 3.82E-16 4.79E-16 5.18E-17
0.0000 0.5000 0.2500 1 6.82078E-16 kpt; spin; max resid(k); each band:
2.08E-16 1.70E-16 6.44E-16 6.82E-16
0.2500 -0.2500 0.2500 1 9.36071E-16 kpt; spin; max resid(k); each band:
1.88E-16 5.35E-16 9.36E-16 3.83E-16
0.0000 -0.2500 0.5000 1 5.49048E-16 kpt; spin; max resid(k); each band:
1.92E-16 3.36E-16 4.03E-16 5.49E-16
0.2500 0.0000 0.0000 1 5.47850E-16 kpt; spin; max resid(k); each band:
4.06E-16 5.48E-16 2.97E-16 4.33E-17
0.0000 0.0000 0.2500 1 8.99031E-16 kpt; spin; max resid(k); each band:
4.26E-16 8.99E-16 2.30E-16 6.64E-17
0.2500 0.2500 0.2500 1 4.70716E-16 kpt; spin; max resid(k); each band:
3.52E-16 4.71E-16 1.80E-16 7.25E-17
0.5000 0.5000 0.2500 1 1.03833E-15 kpt; spin; max resid(k); each band:
3.18E-16 1.04E-16 1.04E-15 1.85E-16
-0.2500 -0.2500 0.2500 1 8.31316E-16 kpt; spin; max resid(k); each band:
2.00E-16 5.85E-16 8.31E-16 3.49E-16
0.2500 0.5000 0.5000 1 2.95802E-16 kpt; spin; max resid(k); each band:
1.94E-16 2.96E-16 7.18E-17 8.39E-17
0.5000 -0.2500 0.5000 1 3.97931E-16 kpt; spin; max resid(k); each band:
2.41E-16 3.17E-16 7.40E-17 3.98E-16
0.2500 -0.2500 -0.2500 1 9.04160E-16 kpt; spin; max resid(k); each band:
1.81E-16 4.61E-16 9.04E-16 3.88E-16
0.5000 0.0000 0.2500 1 7.43182E-16 kpt; spin; max resid(k); each band:
2.31E-16 1.85E-16 4.98E-16 7.43E-16
0.2500 0.0000 0.5000 1 5.73178E-16 kpt; spin; max resid(k); each band:
2.67E-16 3.01E-16 3.68E-16 5.73E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.63033181E+00 eigvalue= -8.86665918E-01 local= -3.24201411E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.29646229E+00 Hartree= 2.28518556E-01 xc= -2.47417320E-01
kin1= -4.80347172E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.97588806E+00 enl1= -4.77402260E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.82239096E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -3.87415732E-01 fr.kin= 4.13223804E+00 fr.loc= 2.31230693E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.25382243E+00 fr.xc= -3.29036832E-01 Ewald= -3.58110153E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 9.11205498E-02
Resulting in :
2DEtotal= 0.1669542893E+01 Ha. Also 2DEtotal= 0.454305725421E+02 eV
(2DErelax= -3.8223909620E+00 Ha. 2DEnonrelax= 5.4919338553E+00 Ha)
( non-var. 2DEtotal : 1.6695429729E+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 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9955005760832 -3.427E+00 4.273E-03 6.539E+01
ETOT 2 1.8353322653481 -1.602E-01 1.206E-04 1.342E+00
ETOT 3 1.8333294028253 -2.003E-03 1.461E-06 4.045E-02
ETOT 4 1.8332723374601 -5.707E-05 3.626E-08 5.689E-04
ETOT 5 1.8332716269787 -7.105E-07 7.273E-10 6.073E-07
ETOT 6 1.8332716259856 -9.932E-10 1.015E-12 8.570E-09
ETOT 7 1.8332716259697 -1.586E-11 2.049E-14 3.467E-10
ETOT 8 1.8332716259691 -5.684E-13 7.078E-16 3.018E-12
At SCF step 8 vres2 = 3.02E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.837E-17; max= 70.777E-17
0.0000 -0.2500 0.0000 1 3.49219E-16 kpt; spin; max resid(k); each band:
2.14E-16 3.49E-16 8.80E-17 3.08E-17
0.2500 0.5000 0.0000 1 3.47679E-16 kpt; spin; max resid(k); each band:
3.48E-16 2.89E-16 2.94E-16 1.79E-16
0.0000 0.5000 0.2500 1 4.81485E-16 kpt; spin; max resid(k); each band:
1.96E-16 1.37E-16 4.81E-16 1.94E-16
0.2500 -0.2500 0.2500 1 3.84997E-16 kpt; spin; max resid(k); each band:
2.41E-16 2.37E-16 3.85E-16 3.71E-16
0.0000 -0.2500 0.5000 1 3.15097E-16 kpt; spin; max resid(k); each band:
8.15E-17 2.92E-16 3.15E-16 2.68E-16
0.0000 0.0000 0.2500 1 5.36389E-16 kpt; spin; max resid(k); each band:
1.94E-16 5.36E-16 6.54E-17 2.33E-17
0.2500 0.2500 0.2500 1 2.25376E-16 kpt; spin; max resid(k); each band:
7.48E-17 2.25E-16 6.42E-17 3.53E-17
0.5000 0.5000 0.2500 1 7.07772E-16 kpt; spin; max resid(k); each band:
2.18E-16 2.10E-16 7.08E-16 1.78E-16
-0.2500 -0.2500 0.2500 1 3.64306E-16 kpt; spin; max resid(k); each band:
3.31E-16 3.51E-16 3.64E-16 2.69E-16
0.2500 0.5000 0.5000 1 2.85768E-16 kpt; spin; max resid(k); each band:
1.54E-16 2.21E-16 3.64E-17 2.86E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.25977882E+00 eigvalue= -7.80658689E-01 local= -3.13359791E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.30780143E+00 Hartree= 1.63615096E-01 xc= -2.26634893E-01
kin1= -4.39338728E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.93768788E+00 enl1= -4.72344822E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.58884376E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -3.60202893E-01 fr.kin= 4.06063400E+00 fr.loc= 2.15505935E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.29150656E+00 fr.xc= -3.33255947E-01 Ewald= -3.48274625E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 9.11205498E-02
Resulting in :
2DEtotal= 0.1833271626E+01 Ha. Also 2DEtotal= 0.498858579339E+02 eV
(2DErelax= -3.5888437569E+00 Ha. 2DEnonrelax= 5.4221153829E+00 Ha)
( non-var. 2DEtotal : 1.8332716658E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.7803464912610 -2.891E+00 6.624E-03 2.312E+02
ETOT 2 1.0755158962524 -7.048E-01 7.338E-04 1.539E+00
ETOT 3 1.0709421501235 -4.574E-03 2.799E-06 1.108E-01
ETOT 4 1.0707400977139 -2.021E-04 1.970E-07 5.276E-04
ETOT 5 1.0707393941318 -7.036E-07 8.384E-10 1.614E-06
ETOT 6 1.0707393920400 -2.092E-09 2.250E-12 1.156E-08
ETOT 7 1.0707393920169 -2.308E-11 2.324E-14 1.173E-10
ETOT 8 1.0707393920168 -1.656E-13 2.154E-16 1.752E-12
At SCF step 8 vres2 = 1.75E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.232E-18; max= 21.545E-17
0.0000 -0.2500 0.0000 1 1.11080E-16 kpt; spin; max resid(k); each band:
1.11E-16 9.50E-17 3.39E-17 8.81E-18
0.2500 0.5000 0.0000 1 1.33478E-16 kpt; spin; max resid(k); each band:
1.97E-17 7.50E-17 1.33E-16 2.32E-17
0.5000 -0.2500 0.0000 1 1.68179E-16 kpt; spin; max resid(k); each band:
7.48E-17 8.47E-17 1.68E-16 1.24E-16
0.0000 0.5000 0.2500 1 1.73420E-16 kpt; spin; max resid(k); each band:
9.76E-17 8.93E-17 1.73E-16 6.23E-17
0.2500 -0.2500 0.2500 1 1.06947E-16 kpt; spin; max resid(k); each band:
1.07E-16 5.86E-17 1.51E-17 5.45E-17
0.0000 -0.2500 0.5000 1 1.21714E-16 kpt; spin; max resid(k); each band:
7.17E-17 1.22E-16 7.43E-17 9.48E-17
0.2500 0.0000 0.0000 1 6.37256E-17 kpt; spin; max resid(k); each band:
1.26E-17 6.37E-17 5.97E-17 7.15E-18
0.0000 0.0000 0.2500 1 1.14193E-16 kpt; spin; max resid(k); each band:
1.14E-16 1.10E-16 4.15E-17 4.12E-17
0.2500 0.2500 0.2500 1 1.06828E-16 kpt; spin; max resid(k); each band:
1.07E-16 1.38E-17 1.30E-17 5.16E-17
0.5000 0.5000 0.2500 1 1.43675E-16 kpt; spin; max resid(k); each band:
8.41E-17 1.26E-16 1.44E-16 1.11E-17
-0.2500 -0.2500 0.2500 1 1.59693E-16 kpt; spin; max resid(k); each band:
7.40E-17 6.74E-17 1.60E-16 8.24E-17
0.2500 0.5000 0.5000 1 1.17567E-16 kpt; spin; max resid(k); each band:
1.18E-16 1.16E-16 8.55E-17 6.99E-17
0.5000 -0.2500 0.5000 1 1.80791E-16 kpt; spin; max resid(k); each band:
1.01E-16 1.81E-16 1.05E-17 9.11E-17
0.2500 -0.2500 -0.2500 1 1.08970E-16 kpt; spin; max resid(k); each band:
5.61E-17 7.02E-17 1.35E-17 1.09E-16
0.5000 0.0000 0.2500 1 2.15446E-16 kpt; spin; max resid(k); each band:
6.54E-17 5.86E-17 2.15E-16 2.71E-17
0.2500 0.0000 0.5000 1 1.77670E-16 kpt; spin; max resid(k); each band:
9.57E-17 9.49E-17 1.52E-16 1.78E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.04332812E+00 eigvalue= -8.59679401E-01 local= -2.24040853E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.26084551E+00 Hartree= 2.49265649E+00 xc= -3.95657991E-01
kin1= -3.01929508E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.23446966E-01 enl1= 8.15752084E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.60070285E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.71092363E-02 fr.kin= 2.04821801E+00 fr.loc= -9.55890534E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.91997971E-01 fr.xc= -3.97262968E-03 Ewald= 3.19398018E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1070739392E+01 Ha. Also 2DEtotal= 0.291363006102E+02 eV
(2DErelax= -3.6007028478E+00 Ha. 2DEnonrelax= 4.6714422398E+00 Ha)
( non-var. 2DEtotal : 1.0707394034E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.7803464912552 -2.891E+00 6.624E-03 2.312E+02
ETOT 2 1.0755158962472 -7.048E-01 7.338E-04 1.539E+00
ETOT 3 1.0709421501182 -4.574E-03 2.799E-06 1.108E-01
ETOT 4 1.0707400977086 -2.021E-04 1.970E-07 5.276E-04
ETOT 5 1.0707393941265 -7.036E-07 8.384E-10 1.614E-06
ETOT 6 1.0707393920348 -2.092E-09 2.250E-12 1.156E-08
ETOT 7 1.0707393920117 -2.308E-11 2.324E-14 1.173E-10
ETOT 8 1.0707393920115 -1.847E-13 2.154E-16 1.752E-12
At SCF step 8 vres2 = 1.75E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.232E-18; max= 21.545E-17
0.0000 -0.2500 0.0000 1 6.37256E-17 kpt; spin; max resid(k); each band:
1.26E-17 6.37E-17 5.97E-17 7.15E-18
0.2500 0.5000 0.0000 1 1.68179E-16 kpt; spin; max resid(k); each band:
7.48E-17 8.47E-17 1.68E-16 1.24E-16
0.5000 -0.2500 0.0000 1 1.33478E-16 kpt; spin; max resid(k); each band:
1.97E-17 7.50E-17 1.33E-16 2.32E-17
0.0000 0.5000 0.2500 1 2.15446E-16 kpt; spin; max resid(k); each band:
6.54E-17 5.86E-17 2.15E-16 2.71E-17
0.2500 -0.2500 0.2500 1 1.08970E-16 kpt; spin; max resid(k); each band:
5.61E-17 7.02E-17 1.35E-17 1.09E-16
0.0000 -0.2500 0.5000 1 1.77670E-16 kpt; spin; max resid(k); each band:
9.57E-17 9.49E-17 1.52E-16 1.78E-16
0.2500 0.0000 0.0000 1 1.11080E-16 kpt; spin; max resid(k); each band:
1.11E-16 9.50E-17 3.39E-17 8.81E-18
0.0000 0.0000 0.2500 1 1.14193E-16 kpt; spin; max resid(k); each band:
1.14E-16 1.10E-16 4.15E-17 4.12E-17
0.2500 0.2500 0.2500 1 1.06828E-16 kpt; spin; max resid(k); each band:
1.07E-16 1.38E-17 1.30E-17 5.16E-17
0.5000 0.5000 0.2500 1 1.43676E-16 kpt; spin; max resid(k); each band:
8.41E-17 1.26E-16 1.44E-16 1.11E-17
-0.2500 -0.2500 0.2500 1 1.59693E-16 kpt; spin; max resid(k); each band:
7.40E-17 6.74E-17 1.60E-16 8.24E-17
0.2500 0.5000 0.5000 1 1.80791E-16 kpt; spin; max resid(k); each band:
1.01E-16 1.81E-16 1.05E-17 9.11E-17
0.5000 -0.2500 0.5000 1 1.17567E-16 kpt; spin; max resid(k); each band:
1.18E-16 1.16E-16 8.55E-17 6.99E-17
0.2500 -0.2500 -0.2500 1 1.06947E-16 kpt; spin; max resid(k); each band:
1.07E-16 5.86E-17 1.51E-17 5.45E-17
0.5000 0.0000 0.2500 1 1.73420E-16 kpt; spin; max resid(k); each band:
9.76E-17 8.93E-17 1.73E-16 6.23E-17
0.2500 0.0000 0.5000 1 1.21714E-16 kpt; spin; max resid(k); each band:
7.17E-17 1.22E-16 7.43E-17 9.48E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.04332812E+00 eigvalue= -8.59679401E-01 local= -2.24040853E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.26084551E+00 Hartree= 2.49265649E+00 xc= -3.95657991E-01
kin1= -3.01929508E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.23446966E-01 enl1= 8.15752084E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.60070285E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.71092363E-02 fr.kin= 2.04821801E+00 fr.loc= -9.55890534E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.91997971E-01 fr.xc= -3.97262968E-03 Ewald= 3.19398018E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1070739392E+01 Ha. Also 2DEtotal= 0.291363006100E+02 eV
(2DErelax= -3.6007028478E+00 Ha. 2DEnonrelax= 4.6714422398E+00 Ha)
( non-var. 2DEtotal : 1.0707394034E+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 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.8253355678950 -2.827E+00 6.364E-03 2.431E+02
ETOT 2 1.0798127447324 -7.455E-01 7.446E-04 1.888E+00
ETOT 3 1.0738759301297 -5.937E-03 4.550E-06 1.272E-01
ETOT 4 1.0736404667701 -2.355E-04 2.024E-07 6.997E-04
ETOT 5 1.0736395444084 -9.224E-07 1.225E-09 2.570E-06
ETOT 6 1.0736395410268 -3.382E-09 3.506E-12 2.569E-08
ETOT 7 1.0736395409762 -5.061E-11 4.256E-14 2.684E-10
ETOT 8 1.0736395409758 -4.139E-13 4.853E-16 4.452E-12
At SCF step 8 vres2 = 4.45E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.473E-17; max= 48.528E-17
0.0000 -0.2500 0.0000 1 1.93139E-16 kpt; spin; max resid(k); each band:
1.22E-16 1.93E-16 9.69E-17 9.49E-17
0.2500 0.5000 0.0000 1 2.07748E-16 kpt; spin; max resid(k); each band:
1.72E-16 2.04E-16 2.08E-16 1.55E-16
0.0000 0.5000 0.2500 1 2.31019E-16 kpt; spin; max resid(k); each band:
2.31E-16 1.19E-16 1.35E-16 3.79E-17
0.2500 -0.2500 0.2500 1 3.96181E-16 kpt; spin; max resid(k); each band:
1.61E-16 1.19E-16 3.96E-16 1.19E-16
0.0000 -0.2500 0.5000 1 1.58224E-16 kpt; spin; max resid(k); each band:
1.58E-16 1.19E-16 3.26E-17 2.82E-17
0.0000 0.0000 0.2500 1 1.48581E-16 kpt; spin; max resid(k); each band:
1.46E-16 1.49E-16 1.39E-16 7.31E-17
0.2500 0.2500 0.2500 1 4.85275E-16 kpt; spin; max resid(k); each band:
1.35E-16 4.85E-16 8.79E-17 3.95E-17
0.5000 0.5000 0.2500 1 2.36437E-16 kpt; spin; max resid(k); each band:
2.36E-16 1.70E-16 1.83E-16 6.80E-17
-0.2500 -0.2500 0.2500 1 3.81376E-16 kpt; spin; max resid(k); each band:
1.48E-16 1.05E-16 3.81E-16 1.12E-16
0.2500 0.5000 0.5000 1 3.91496E-16 kpt; spin; max resid(k); each band:
1.63E-16 3.72E-16 3.91E-16 1.01E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.87355249E+00 eigvalue= -8.02373294E-01 local= -2.11062737E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.33413168E+00 Hartree= 2.59348162E+00 xc= -4.03815447E-01
kin1= -2.94022582E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.63880846E-01 enl1= 7.81997433E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.57826122E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.15163266E-01 fr.kin= 2.06611902E+00 fr.loc= -1.04406165E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.82200765E-01 fr.xc= -2.52803295E-03 Ewald= 3.23500739E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1073639541E+01 Ha. Also 2DEtotal= 0.292152176768E+02 eV
(2DErelax= -3.5782612159E+00 Ha. 2DEnonrelax= 4.6519007569E+00 Ha)
( non-var. 2DEtotal : 1.0736395610E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
Ewald part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 14.3463740036 0.0000000000
1 1 2 1 8.4745446648 -0.0000000000
1 1 3 1 7.2202522301 0.0000000000
1 1 1 2 -14.3463740036 -0.0000000000
1 1 2 2 -8.4745446648 -0.0000000000
1 1 3 2 -7.2202522301 0.0000000000
2 1 1 1 8.4745446648 -0.0000000000
2 1 2 1 14.3463740036 -0.0000000000
2 1 3 1 7.2202522301 -0.0000000000
2 1 1 2 -8.4745446648 -0.0000000000
2 1 2 2 -14.3463740036 -0.0000000000
2 1 3 2 -7.2202522301 0.0000000000
3 1 1 1 7.2202522301 0.0000000000
3 1 2 1 7.2202522301 -0.0000000000
3 1 3 1 13.4398808526 0.0000000000
3 1 1 2 -7.2202522301 0.0000000000
3 1 2 2 -7.2202522301 0.0000000000
3 1 3 2 -13.4398808526 -0.0000000000
1 2 1 1 -14.3463740036 0.0000000000
1 2 2 1 -8.4745446648 0.0000000000
1 2 3 1 -7.2202522301 -0.0000000000
1 2 1 2 14.3463740036 -0.0000000000
1 2 2 2 8.4745446648 0.0000000000
1 2 3 2 7.2202522301 0.0000000000
2 2 1 1 -8.4745446648 0.0000000000
2 2 2 1 -14.3463740036 0.0000000000
2 2 3 1 -7.2202522301 -0.0000000000
2 2 1 2 8.4745446648 0.0000000000
2 2 2 2 14.3463740036 -0.0000000000
2 2 3 2 7.2202522301 0.0000000000
3 2 1 1 -7.2202522301 -0.0000000000
3 2 2 1 -7.2202522301 -0.0000000000
3 2 3 1 -13.4398808526 0.0000000000
3 2 1 2 7.2202522301 0.0000000000
3 2 2 2 7.2202522301 0.0000000000
3 2 3 2 13.4398808526 -0.0000000000
Frozen wf local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -1.3053009007 0.0000000000
1 1 2 1 -0.6064384359 0.0000000000
1 1 3 1 0.4012454026 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 -0.6064384359 0.0000000000
2 1 2 1 -1.3053009007 0.0000000000
2 1 3 1 0.4012454026 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.4012454026 0.0000000000
3 1 2 1 0.4012454026 0.0000000000
3 1 3 1 0.0400194235 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -1.3053009007 0.0000000000
1 2 2 2 -0.6064384359 0.0000000000
1 2 3 2 0.4012454026 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.6064384359 0.0000000000
2 2 2 2 -1.3053009007 0.0000000000
2 2 3 2 0.4012454026 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.4012454026 0.0000000000
3 2 2 2 0.4012454026 0.0000000000
3 2 3 2 0.0400194235 0.0000000000
Frozen wf non-local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 43.9909580017 0.0000000000
1 1 2 1 23.8663710352 0.0000000000
1 1 3 1 22.1697130001 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 23.8663710352 0.0000000000
2 1 2 1 43.9909580017 0.0000000000
2 1 3 1 22.1697130001 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 22.1697130001 0.0000000000
3 1 2 1 22.1697130001 0.0000000000
3 1 3 1 42.8274847259 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 43.9909580017 0.0000000000
1 2 2 2 23.8663710352 0.0000000000
1 2 3 2 22.1697130001 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 23.8663710352 0.0000000000
2 2 2 2 43.9909580017 0.0000000000
2 2 3 2 22.1697130001 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 22.1697130001 0.0000000000
3 2 2 2 22.1697130001 0.0000000000
3 2 3 2 42.8274847259 0.0000000000
Frozen wf xc core (1) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -7.9324155632 0.0000000000
1 1 2 1 -4.3646858392 0.0000000000
1 1 3 1 -4.1495564312 0.0000000000
1 1 1 2 0.0021360987 0.0000000000
1 1 2 2 0.0010095495 0.0000000000
1 1 3 2 0.0008527402 0.0000000000
2 1 1 1 -4.3646858392 0.0000000000
2 1 2 1 -7.9324155632 0.0000000000
2 1 3 1 -4.1495564312 0.0000000000
2 1 1 2 0.0010095495 0.0000000000
2 1 2 2 0.0021360987 0.0000000000
2 1 3 2 0.0008527402 0.0000000000
3 1 1 1 -4.1495564312 0.0000000000
3 1 2 1 -4.1495564312 0.0000000000
3 1 3 1 -7.8745105999 0.0000000000
3 1 1 2 0.0008527402 0.0000000000
3 1 2 2 0.0008527402 0.0000000000
3 1 3 2 0.0019056917 0.0000000000
1 2 1 1 0.0021360987 0.0000000000
1 2 2 1 0.0010095495 0.0000000000
1 2 3 1 0.0008527402 0.0000000000
1 2 1 2 -7.9324155632 0.0000000000
1 2 2 2 -4.3646858392 0.0000000000
1 2 3 2 -4.1495564312 0.0000000000
2 2 1 1 0.0010095495 0.0000000000
2 2 2 1 0.0021360987 0.0000000000
2 2 3 1 0.0008527402 0.0000000000
2 2 1 2 -4.3646858392 0.0000000000
2 2 2 2 -7.9324155632 0.0000000000
2 2 3 2 -4.1495564312 0.0000000000
3 2 1 1 0.0008527402 0.0000000000
3 2 2 1 0.0008527402 0.0000000000
3 2 3 1 0.0019056917 0.0000000000
3 2 1 2 -4.1495564312 0.0000000000
3 2 2 2 -4.1495564312 0.0000000000
3 2 3 2 -7.8745105999 0.0000000000
Frozen wf xc core (2) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 6.9273097230 0.0000000000
1 1 2 1 3.8098969766 0.0000000000
1 1 3 1 3.6618158209 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 3.8098969766 0.0000000000
2 1 2 1 6.9273097230 0.0000000000
2 1 3 1 3.6618158209 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 3.6618158209 0.0000000000
3 1 2 1 3.6618158209 0.0000000000
3 1 3 1 6.9266176878 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 6.9273097230 0.0000000000
1 2 2 2 3.8098969766 0.0000000000
1 2 3 2 3.6618158209 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 3.8098969766 0.0000000000
2 2 2 2 6.9273097230 0.0000000000
2 2 3 2 3.6618158209 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 3.6618158209 0.0000000000
3 2 2 2 3.6618158209 0.0000000000
3 2 3 2 6.9266176878 0.0000000000
Ewald part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 -3.5811015348 0.0000000000
1 5 2 5 0.3297932682 0.0000000000
1 5 3 5 0.3460941444 0.0000000000
1 5 1 6 -0.0391508637 0.0000000000
1 5 2 6 0.1448784597 0.0000000000
1 5 3 6 0.0014173578 0.0000000000
2 5 1 5 0.3297932682 0.0000000000
2 5 2 5 -3.5811015348 0.0000000000
2 5 3 5 0.3460941444 0.0000000000
2 5 1 6 0.1448784597 0.0000000000
2 5 2 6 -0.0391508637 0.0000000000
2 5 3 6 0.0014173578 0.0000000000
3 5 1 5 0.3460941444 0.0000000000
3 5 2 5 0.3460941444 0.0000000000
3 5 3 5 -3.4827462451 0.0000000000
3 5 1 6 -0.1280887480 0.0000000000
3 5 2 6 -0.1280887480 0.0000000000
3 5 3 6 -0.0503984474 0.0000000000
1 6 1 5 -0.0391508637 0.0000000000
1 6 2 5 0.1448784597 0.0000000000
1 6 3 5 -0.1280887480 0.0000000000
1 6 1 6 3.1939801837 0.0000000000
1 6 2 6 -0.0266165815 0.0000000000
1 6 3 6 -0.0279702877 0.0000000000
2 6 1 5 0.1448784597 0.0000000000
2 6 2 5 -0.0391508637 0.0000000000
2 6 3 5 -0.1280887480 0.0000000000
2 6 1 6 -0.0266165815 0.0000000000
2 6 2 6 3.1939801837 0.0000000000
2 6 3 6 -0.0279702877 0.0000000000
3 6 1 5 0.0014173578 0.0000000000
3 6 2 5 0.0014173578 0.0000000000
3 6 3 5 -0.0503984474 0.0000000000
3 6 1 6 -0.0279702877 0.0000000000
3 6 2 6 -0.0279702877 0.0000000000
3 6 3 6 3.2350073904 0.0000000000
Ewald part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 -0.1803712705 0.0000000000
1 1 2 5 0.1016904080 0.0000000000
1 1 3 5 0.5522963296 0.0000000000
1 1 1 6 -0.5963825184 0.0000000000
1 1 2 6 -8.0448350880 0.0000000000
1 1 3 6 -8.5194769231 0.0000000000
2 1 1 5 0.1016904080 0.0000000000
2 1 2 5 -0.1803712705 0.0000000000
2 1 3 5 0.5522963296 0.0000000000
2 1 1 6 -8.0448350880 0.0000000000
2 1 2 6 -0.5963825184 0.0000000000
2 1 3 6 -8.5194769231 0.0000000000
3 1 1 5 -0.0907285976 0.0000000000
3 1 2 5 -0.0907285976 0.0000000000
3 1 3 5 0.5304773333 0.0000000000
3 1 1 6 -8.3785871000 0.0000000000
3 1 2 6 -8.3785871000 0.0000000000
3 1 3 6 -0.7358085382 0.0000000000
1 2 1 5 0.1803712705 0.0000000000
1 2 2 5 -0.1016904080 0.0000000000
1 2 3 5 -0.5522963296 0.0000000000
1 2 1 6 0.5963825184 0.0000000000
1 2 2 6 8.0448350880 0.0000000000
1 2 3 6 8.5194769231 0.0000000000
2 2 1 5 -0.1016904080 0.0000000000
2 2 2 5 0.1803712705 0.0000000000
2 2 3 5 -0.5522963296 0.0000000000
2 2 1 6 8.0448350880 0.0000000000
2 2 2 6 0.5963825184 0.0000000000
2 2 3 6 8.5194769231 0.0000000000
3 2 1 5 0.0907285976 0.0000000000
3 2 2 5 0.0907285976 0.0000000000
3 2 3 5 -0.5304773333 0.0000000000
3 2 1 6 8.3785871000 0.0000000000
3 2 2 6 8.3785871000 0.0000000000
3 2 3 6 0.7358085382 0.0000000000
Frozen wf local part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 2.3123069329 0.0000000000
1 5 2 5 -1.9769919046 0.0000000000
1 5 3 5 -1.9535348442 0.0000000000
1 5 1 6 -0.0384415603 0.0000000000
1 5 2 6 -0.0448342327 0.0000000000
1 5 3 6 0.0757026494 0.0000000000
2 5 1 5 -1.9769919046 0.0000000000
2 5 2 5 2.3123069329 0.0000000000
2 5 3 5 -1.9535348442 0.0000000000
2 5 1 6 -0.0448342327 0.0000000000
2 5 2 6 -0.0384415603 0.0000000000
2 5 3 6 0.0757026494 0.0000000000
3 5 1 5 -1.9535348442 0.0000000000
3 5 2 5 -1.9535348442 0.0000000000
3 5 3 5 2.1550593545 0.0000000000
3 5 1 6 0.1260153040 0.0000000000
3 5 2 6 0.1260153040 0.0000000000
3 5 3 6 -0.0640287859 0.0000000000
1 6 1 5 -0.0384415603 0.0000000000
1 6 2 5 -0.0448342327 0.0000000000
1 6 3 5 0.1260153040 0.0000000000
1 6 1 6 -0.9558905336 0.0000000000
1 6 2 6 -0.1065714818 0.0000000000
1 6 3 6 -0.0591950466 0.0000000000
2 6 1 5 -0.0448342327 0.0000000000
2 6 2 5 -0.0384415603 0.0000000000
2 6 3 5 0.1260153040 0.0000000000
2 6 1 6 -0.1065714818 0.0000000000
2 6 2 6 -0.9558905336 0.0000000000
2 6 3 6 -0.0591950466 0.0000000000
3 6 1 5 0.0757026494 0.0000000000
3 6 2 5 0.0757026494 0.0000000000
3 6 3 5 -0.0640287859 0.0000000000
3 6 1 6 -0.0591950466 0.0000000000
3 6 2 6 -0.0591950466 0.0000000000
3 6 3 6 -1.0440616536 0.0000000000
Frozen wf local part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 -0.0931388282 0.0000000000
1 1 2 5 -0.1853328917 0.0000000000
1 1 3 5 -0.3844980601 0.0000000000
1 1 1 6 0.4901469262 0.0000000000
1 1 2 6 4.5011764291 0.0000000000
1 1 3 6 4.7627395342 0.0000000000
2 1 1 5 -0.1853328917 0.0000000000
2 1 2 5 -0.0931388282 0.0000000000
2 1 3 5 -0.3844980601 0.0000000000
2 1 1 6 4.5011764291 0.0000000000
2 1 2 6 0.4901469262 0.0000000000
2 1 3 6 4.7627395342 0.0000000000
3 1 1 5 -0.0241902161 0.0000000000
3 1 2 5 -0.0241902161 0.0000000000
3 1 3 5 -0.4368062060 0.0000000000
3 1 1 6 4.7192978429 0.0000000000
3 1 2 6 4.7192978429 0.0000000000
3 1 3 6 0.5307612715 0.0000000000
1 2 1 5 0.0931388282 0.0000000000
1 2 2 5 0.1853328917 0.0000000000
1 2 3 5 0.3844980601 0.0000000000
1 2 1 6 -0.4901469262 0.0000000000
1 2 2 6 -4.5011764291 0.0000000000
1 2 3 6 -4.7627395342 0.0000000000
2 2 1 5 0.1853328917 0.0000000000
2 2 2 5 0.0931388282 0.0000000000
2 2 3 5 0.3844980601 0.0000000000
2 2 1 6 -4.5011764291 0.0000000000
2 2 2 6 -0.4901469262 0.0000000000
2 2 3 6 -4.7627395342 0.0000000000
3 2 1 5 0.0241902161 0.0000000000
3 2 2 5 0.0241902161 0.0000000000
3 2 3 5 0.4368062060 0.0000000000
3 2 1 6 -4.7192978429 0.0000000000
3 2 2 6 -4.7192978429 0.0000000000
3 2 3 6 -0.5307612715 0.0000000000
Frozen wf nonlocal part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 3.2538224265 0.0000000000
1 5 2 5 2.8248620735 0.0000000000
1 5 3 5 2.8365566419 0.0000000000
1 5 1 6 -0.0053918366 0.0000000000
1 5 2 6 -0.0004730771 0.0000000000
1 5 3 6 -0.0045386564 0.0000000000
2 5 1 5 2.8248620735 0.0000000000
2 5 2 5 3.2538224265 0.0000000000
2 5 3 5 2.8365566419 0.0000000000
2 5 1 6 -0.0004730771 0.0000000000
2 5 2 6 -0.0053918366 0.0000000000
2 5 3 6 -0.0045386564 0.0000000000
3 5 1 5 2.8365566419 0.0000000000
3 5 2 5 2.8365566419 0.0000000000
3 5 3 5 3.2915065597 0.0000000000
3 5 1 6 -0.0033676134 0.0000000000
3 5 2 6 -0.0033676134 0.0000000000
3 5 3 6 -0.0095618365 0.0000000000
1 6 1 5 -0.0053918366 0.0000000000
1 6 2 5 -0.0004730771 0.0000000000
1 6 3 5 -0.0033676134 0.0000000000
1 6 1 6 0.2919979711 0.0000000000
1 6 2 6 -0.0067923669 0.0000000000
1 6 3 6 -0.0040120509 0.0000000000
2 6 1 5 -0.0004730771 0.0000000000
2 6 2 5 -0.0053918366 0.0000000000
2 6 3 5 -0.0033676134 0.0000000000
2 6 1 6 -0.0067923669 0.0000000000
2 6 2 6 0.2919979711 0.0000000000
2 6 3 6 -0.0040120509 0.0000000000
3 6 1 5 -0.0045386564 0.0000000000
3 6 2 5 -0.0045386564 0.0000000000
3 6 3 5 -0.0095618365 0.0000000000
3 6 1 6 -0.0040120509 0.0000000000
3 6 2 6 -0.0040120509 0.0000000000
3 6 3 6 0.2822007651 0.0000000000
Frozen wf nonlocal part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 0.1457666980 0.0000000000
1 1 2 5 0.2140363410 0.0000000000
1 1 3 5 0.2865445122 0.0000000000
1 1 1 6 0.0126962391 0.0000000000
1 1 2 6 -1.0768058813 0.0000000000
1 1 3 6 -1.1348523116 0.0000000000
2 1 1 5 0.2140363410 0.0000000000
2 1 2 5 0.1457666980 0.0000000000
2 1 3 5 0.2865445122 0.0000000000
2 1 1 6 -1.0768058813 0.0000000000
2 1 2 6 0.0126962391 0.0000000000
2 1 3 6 -1.1348523116 0.0000000000
3 1 1 5 0.1389034668 0.0000000000
3 1 2 5 0.1389034668 0.0000000000
3 1 3 5 0.1914201383 0.0000000000
3 1 1 6 -1.0965374188 0.0000000000
3 1 2 6 -1.0965374188 0.0000000000
3 1 3 6 -0.0328898564 0.0000000000
1 2 1 5 -0.1457666980 0.0000000000
1 2 2 5 -0.2140363410 0.0000000000
1 2 3 5 -0.2865445122 0.0000000000
1 2 1 6 -0.0126962391 0.0000000000
1 2 2 6 1.0768058813 0.0000000000
1 2 3 6 1.1348523116 0.0000000000
2 2 1 5 -0.2140363410 0.0000000000
2 2 2 5 -0.1457666980 0.0000000000
2 2 3 5 -0.2865445122 0.0000000000
2 2 1 6 1.0768058813 0.0000000000
2 2 2 6 -0.0126962391 0.0000000000
2 2 3 6 1.1348523116 0.0000000000
3 2 1 5 -0.1389034668 0.0000000000
3 2 2 5 -0.1389034668 0.0000000000
3 2 3 5 -0.1914201383 0.0000000000
3 2 1 6 1.0965374188 0.0000000000
3 2 2 6 1.0965374188 0.0000000000
3 2 3 6 0.0328898564 0.0000000000
Frozen wf xc part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 -0.3290368322 0.0000000000
1 5 2 5 -0.3505338557 0.0000000000
1 5 3 5 -0.3518801469 0.0000000000
1 5 1 6 0.0005449847 0.0000000000
1 5 2 6 -0.0006056567 0.0000000000
1 5 3 6 -0.0004501231 0.0000000000
2 5 1 5 -0.3505338557 0.0000000000
2 5 2 5 -0.3290368322 0.0000000000
2 5 3 5 -0.3518801469 0.0000000000
2 5 1 6 -0.0006056567 0.0000000000
2 5 2 6 0.0005449847 0.0000000000
2 5 3 6 -0.0004501231 0.0000000000
3 5 1 5 -0.3518801469 0.0000000000
3 5 2 5 -0.3518801469 0.0000000000
3 5 3 5 -0.3332559465 0.0000000000
3 5 1 6 0.0000458696 0.0000000000
3 5 2 6 0.0000458696 0.0000000000
3 5 3 6 0.0008443133 0.0000000000
1 6 1 5 0.0005449847 0.0000000000
1 6 2 5 -0.0006056567 0.0000000000
1 6 3 5 0.0000458696 0.0000000000
1 6 1 6 -0.0039726297 0.0000000000
1 6 2 6 0.0008209687 0.0000000000
1 6 3 6 0.0005348748 0.0000000000
2 6 1 5 -0.0006056567 0.0000000000
2 6 2 5 0.0005449847 0.0000000000
2 6 3 5 0.0000458696 0.0000000000
2 6 1 6 0.0008209687 0.0000000000
2 6 2 6 -0.0039726297 0.0000000000
2 6 3 6 0.0005348748 0.0000000000
3 6 1 5 -0.0004501231 0.0000000000
3 6 2 5 -0.0004501231 0.0000000000
3 6 3 5 0.0008443133 0.0000000000
3 6 1 6 0.0005348748 0.0000000000
3 6 2 6 0.0005348748 0.0000000000
3 6 3 6 -0.0025280329 0.0000000000
Frozen wf xc part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 -0.0050817697 0.0000000000
1 1 2 5 -0.0098017114 0.0000000000
1 1 3 5 -0.0155599228 0.0000000000
1 1 1 6 0.0024430245 0.0000000000
1 1 2 6 0.0999218910 0.0000000000
1 1 3 6 0.1058154829 0.0000000000
2 1 1 5 -0.0098017114 0.0000000000
2 1 2 5 -0.0050817697 0.0000000000
2 1 3 5 -0.0155599228 0.0000000000
2 1 1 6 0.0999218910 0.0000000000
2 1 2 6 0.0024430245 0.0000000000
2 1 3 6 0.1058154829 0.0000000000
3 1 1 5 -0.0053642984 0.0000000000
3 1 2 5 -0.0053642984 0.0000000000
3 1 3 5 -0.0116529159 0.0000000000
3 1 1 6 0.1027841282 0.0000000000
3 1 2 6 0.1027841282 0.0000000000
3 1 3 6 0.0053908329 0.0000000000
1 2 1 5 0.0050817697 0.0000000000
1 2 2 5 0.0098017114 0.0000000000
1 2 3 5 0.0155599228 0.0000000000
1 2 1 6 -0.0024430245 0.0000000000
1 2 2 6 -0.0999218910 0.0000000000
1 2 3 6 -0.1058154829 0.0000000000
2 2 1 5 0.0098017114 0.0000000000
2 2 2 5 0.0050817697 0.0000000000
2 2 3 5 0.0155599228 0.0000000000
2 2 1 6 -0.0999218910 0.0000000000
2 2 2 6 -0.0024430245 0.0000000000
2 2 3 6 -0.1058154829 0.0000000000
3 2 1 5 0.0053642984 0.0000000000
3 2 2 5 0.0053642984 0.0000000000
3 2 3 5 0.0116529159 0.0000000000
3 2 1 6 -0.1027841282 0.0000000000
3 2 2 6 -0.1027841282 0.0000000000
3 2 3 6 -0.0053908329 0.0000000000
Frozen wf kinetic part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 4.1322380447 0.0000000000
1 5 2 5 0.0000000000 0.0000000000
1 5 3 5 0.0000000000 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
1 5 2 6 -0.0200953772 0.0000000000
1 5 3 6 -0.0383056958 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
2 5 2 5 4.1322380447 0.0000000000
2 5 3 5 0.0000000000 0.0000000000
2 5 1 6 -0.0200953772 0.0000000000
2 5 2 6 0.0000000000 0.0000000000
2 5 3 6 -0.0383056958 0.0000000000
3 5 1 5 0.0000000000 0.0000000000
3 5 2 5 0.0000000000 0.0000000000
3 5 3 5 4.0606340034 0.0000000000
3 5 1 6 -0.0200953772 0.0000000000
3 5 2 6 -0.0200953772 0.0000000000
3 5 3 6 0.0000000000 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 2 5 -0.0200953772 0.0000000000
1 6 3 5 -0.0200953772 0.0000000000
1 6 1 6 2.0482180120 0.0000000000
1 6 2 6 -0.0191528479 0.0000000000
1 6 3 6 -0.0100476886 0.0000000000
2 6 1 5 -0.0200953772 0.0000000000
2 6 2 5 0.0000000000 0.0000000000
2 6 3 5 -0.0200953772 0.0000000000
2 6 1 6 -0.0191528479 0.0000000000
2 6 2 6 2.0482180120 0.0000000000
2 6 3 6 -0.0100476886 0.0000000000
3 6 1 5 -0.0383056958 0.0000000000
3 6 2 5 -0.0383056958 0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 -0.0100476886 0.0000000000
3 6 2 6 -0.0100476886 0.0000000000
3 6 3 6 2.0661190223 0.0000000000
Frozen wf hartree part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 -0.3874157316 0.0000000000
1 5 2 5 0.2811476858 0.0000000000
1 5 3 5 0.2722524660 0.0000000000
1 5 1 6 0.0137233966 0.0000000000
1 5 2 6 -0.0012621587 0.0000000000
1 5 3 6 -0.0237106057 0.0000000000
2 5 1 5 0.2811476858 0.0000000000
2 5 2 5 -0.3874157316 0.0000000000
2 5 3 5 0.2722524660 0.0000000000
2 5 1 6 -0.0012621587 0.0000000000
2 5 2 6 0.0137233966 0.0000000000
2 5 3 6 -0.0237106057 0.0000000000
3 5 1 5 0.2722524660 0.0000000000
3 5 2 5 0.2722524660 0.0000000000
3 5 3 5 -0.3602028929 0.0000000000
3 5 1 6 -0.0264100817 0.0000000000
3 5 2 6 -0.0264100817 0.0000000000
3 5 3 6 0.0204131124 0.0000000000
1 6 1 5 0.0137233966 0.0000000000
1 6 2 5 -0.0012621587 0.0000000000
1 6 3 5 -0.0264100817 0.0000000000
1 6 1 6 0.0971092363 0.0000000000
1 6 2 6 0.0339171619 0.0000000000
1 6 3 6 0.0206978185 0.0000000000
2 6 1 5 -0.0012621587 0.0000000000
2 6 2 5 0.0137233966 0.0000000000
2 6 3 5 -0.0264100817 0.0000000000
2 6 1 6 0.0339171619 0.0000000000
2 6 2 6 0.0971092363 0.0000000000
2 6 3 6 0.0206978185 0.0000000000
3 6 1 5 -0.0237106057 0.0000000000
3 6 2 5 -0.0237106057 0.0000000000
3 6 3 5 0.0204131124 0.0000000000
3 6 1 6 0.0206978185 0.0000000000
3 6 2 6 0.0206978185 0.0000000000
3 6 3 6 0.1151632655 0.0000000000
Psp core part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 0.0911205498 0.0000000000
1 5 2 5 0.0911205498 0.0000000000
1 5 3 5 0.0911205498 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
1 5 2 6 0.0000000000 0.0000000000
1 5 3 6 0.0000000000 0.0000000000
2 5 1 5 0.0911205498 0.0000000000
2 5 2 5 0.0911205498 0.0000000000
2 5 3 5 0.0911205498 0.0000000000
2 5 1 6 0.0000000000 0.0000000000
2 5 2 6 0.0000000000 0.0000000000
2 5 3 6 0.0000000000 0.0000000000
3 5 1 5 0.0911205498 0.0000000000
3 5 2 5 0.0911205498 0.0000000000
3 5 3 5 0.0911205498 0.0000000000
3 5 1 6 0.0000000000 0.0000000000
3 5 2 6 0.0000000000 0.0000000000
3 5 3 6 0.0000000000 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 2 5 0.0000000000 0.0000000000
1 6 3 5 0.0000000000 0.0000000000
1 6 1 6 0.0000000000 0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 2 5 0.0000000000 0.0000000000
2 6 3 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 2 6 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 1 5 0.0000000000 0.0000000000
3 6 2 5 0.0000000000 0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 0.0000000000 0.0000000000
Non-stationary local part of the 2-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -12.2853967994 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -6.9429202007 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 5 0.2957048549 0.0000000000
1 1 2 5 0.0672369227 0.0000000000
1 1 3 5 -0.3067881766 0.0000000000
1 1 1 6 0.3310279110 0.0000000000
1 1 2 6 5.7624604827 0.0000000000
1 1 3 6 6.1424656747 0.0000000000
2 1 1 1 -7.5121216326 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 -6.9429202007 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 5 0.0672369227 0.0000000000
2 1 2 5 0.2957048548 0.0000000000
2 1 3 5 -0.3067881766 0.0000000000
2 1 1 6 5.7624604827 0.0000000000
2 1 2 6 0.3310279110 0.0000000000
2 1 3 6 6.1424656747 0.0000000000
3 1 1 1 -6.9333023067 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -12.2624253950 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 5 0.1422964537 0.0000000000
3 1 2 5 0.1422964537 0.0000000000
3 1 3 5 -0.2490979306 0.0000000000
3 1 1 6 5.9849369632 0.0000000000
3 1 2 6 5.9849369632 0.0000000000
3 1 3 6 0.4511170589 0.0000000000
1 2 1 1 14.5936672255 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 7.0285642919 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 5 -0.2957048549 0.0000000000
1 2 2 5 -0.0672369227 0.0000000000
1 2 3 5 0.3067881766 0.0000000000
1 2 1 6 -0.3310279110 0.0000000000
1 2 2 6 -5.7624604827 0.0000000000
1 2 3 6 -6.1424656747 0.0000000000
2 2 1 1 8.6723405288 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 7.0285642919 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 5 -0.0672369227 0.0000000000
2 2 2 5 -0.2957048548 0.0000000000
2 2 3 5 0.3067881766 0.0000000000
2 2 1 6 -5.7624604827 0.0000000000
2 2 2 6 -0.3310279110 0.0000000000
2 2 3 6 -6.1424656747 0.0000000000
3 2 1 1 7.0189467510 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 13.1683951885 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 5 -0.1422964537 0.0000000000
3 2 2 5 -0.1422964537 0.0000000000
3 2 3 5 0.2490979306 0.0000000000
3 2 1 6 -5.9849369632 0.0000000000
3 2 2 6 -5.9849369632 0.0000000000
3 2 3 6 -0.4511170589 0.0000000000
1 5 1 1 0.0000000000 0.0000000000
1 5 2 1 0.0000000000 0.0000000000
1 5 3 1 0.0000000000 0.0000000000
1 5 1 2 0.0000000000 0.0000000000
1 5 2 2 0.0000000000 0.0000000000
1 5 3 2 0.0000000000 0.0000000000
1 5 1 5 0.9663562794 0.0000000000
1 5 2 5 0.9039060113 0.0000000000
1 5 3 5 0.8593936695 0.0000000000
1 5 1 6 0.0344923019 0.0000000000
1 5 2 6 -0.0896194695 0.0000000000
1 5 3 6 -0.0320835507 0.0000000000
2 5 1 1 0.0000000000 0.0000000000
2 5 2 1 0.0000000000 0.0000000000
2 5 3 1 0.0000000000 0.0000000000
2 5 1 2 0.0000000000 0.0000000000
2 5 2 2 0.0000000000 0.0000000000
2 5 3 2 0.0000000000 0.0000000000
2 5 1 5 0.9039060113 0.0000000000
2 5 2 5 0.9663562794 0.0000000000
2 5 3 5 0.8593936695 0.0000000000
2 5 1 6 -0.0896194695 0.0000000000
2 5 2 6 0.0344923019 0.0000000000
2 5 3 6 -0.0320835507 0.0000000000
3 5 1 1 0.0000000000 0.0000000000
3 5 2 1 0.0000000000 0.0000000000
3 5 3 1 0.0000000000 0.0000000000
3 5 1 2 0.0000000000 0.0000000000
3 5 2 2 0.0000000000 0.0000000000
3 5 3 2 0.0000000000 0.0000000000
3 5 1 5 0.9146145234 0.0000000000
3 5 2 5 0.9146145234 0.0000000000
3 5 3 5 0.9695740335 0.0000000000
3 5 1 6 0.0433981738 0.0000000000
3 5 2 6 0.0433981738 0.0000000000
3 5 3 6 0.0434952684 0.0000000000
1 6 1 1 0.0000000000 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
1 6 1 5 0.0428476533 0.0000000000
1 6 2 5 -0.0923887279 0.0000000000
1 6 3 5 0.0370927382 0.0000000000
1 6 1 6 -2.4989313382 0.0000000000
1 6 2 6 0.0401312065 0.0000000000
1 6 3 6 0.0318333337 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 5 -0.0923887280 0.0000000000
2 6 2 5 0.0428476533 0.0000000000
2 6 3 5 0.0370927382 0.0000000000
2 6 1 6 0.0401312065 0.0000000000
2 6 2 6 -2.4989313382 0.0000000000
2 6 3 6 0.0318333337 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 5 -0.0470345626 0.0000000000
3 6 2 5 -0.0470345626 0.0000000000
3 6 3 5 0.0634105162 0.0000000000
3 6 1 6 0.0296056378 0.0000000000
3 6 2 6 0.0296056378 0.0000000000
3 6 3 6 -2.4991470046 0.0000000000
Non-stationary non-local part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -35.7717419461 -0.1390951693
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -18.3713047235 0.1718910252
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 5 -0.0580457871 0.0000000000
1 1 2 5 0.0327193548 0.0000000000
1 1 3 5 0.1793919820 0.0000000000
1 1 1 6 -0.0332243836 0.0000000000
1 1 2 6 -2.2793933158 0.0000000000
1 1 3 6 -2.4265005295 0.0000000000
2 1 1 1 -19.3814096217 0.1665322506
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 -18.3713047235 0.1718910252
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 5 0.0327193548 0.0000000000
2 1 2 5 -0.0580457871 0.0000000000
2 1 3 5 0.1793919820 0.0000000000
2 1 1 6 -2.2793933158 0.0000000000
2 1 2 6 -0.0332243836 0.0000000000
2 1 3 6 -2.4265005295 0.0000000000
3 1 1 1 -18.3809224392 -0.4359354359
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -35.3083548267 0.2218042663
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 5 -0.0083620147 0.0000000000
3 1 2 5 -0.0083620147 0.0000000000
3 1 3 5 0.1347222229 0.0000000000
3 1 1 6 -2.3479983011 0.0000000000
3 1 2 6 -2.3479983011 0.0000000000
3 1 3 6 -0.1069691932 0.0000000000
1 2 1 1 -8.2192155141 -0.1934184146
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -3.7984093675 -1.1531699315
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 5 0.0580457871 0.0000000000
1 2 2 5 -0.0327193548 0.0000000000
1 2 3 5 -0.1793919820 0.0000000000
1 2 1 6 0.0332243836 0.0000000000
1 2 2 6 2.2793933158 0.0000000000
1 2 3 6 2.4265005295 0.0000000000
2 2 1 1 -4.4849619574 -1.2096592664
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 -3.7984093675 -1.1531699315
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 5 -0.0327193548 0.0000000000
2 2 2 5 0.0580457871 0.0000000000
2 2 3 5 -0.1793919820 0.0000000000
2 2 1 6 2.2793933158 0.0000000000
2 2 2 6 0.0332243836 0.0000000000
2 2 3 6 2.4265005295 0.0000000000
3 2 1 1 -3.7887918038 -0.7241520772
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -7.5191301196 -0.0324421977
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 5 0.0083620147 0.0000000000
3 2 2 5 0.0083620147 0.0000000000
3 2 3 5 -0.1347222229 0.0000000000
3 2 1 6 2.3479983011 0.0000000000
3 2 2 6 2.3479983011 0.0000000000
3 2 3 6 0.1069691932 0.0000000000
1 5 1 1 0.0000000000 0.0000000000
1 5 2 1 0.0000000000 0.0000000000
1 5 3 1 0.0000000000 0.0000000000
1 5 1 2 0.0000000000 0.0000000000
1 5 2 2 0.0000000000 0.0000000000
1 5 3 2 0.0000000000 0.0000000000
1 5 1 5 -4.7887471619 0.0000000000
1 5 2 5 -1.3525396977 0.0000000000
1 5 3 5 -1.4265107668 0.0000000000
1 5 1 6 0.0205641816 0.0000000000
1 5 2 6 0.0128294963 0.0000000000
1 5 3 6 -0.0092911923 0.0000000000
2 5 1 1 0.0000000000 0.0000000000
2 5 2 1 0.0000000000 0.0000000000
2 5 3 1 0.0000000000 0.0000000000
2 5 1 2 0.0000000000 0.0000000000
2 5 2 2 0.0000000000 0.0000000000
2 5 3 2 0.0000000000 0.0000000000
2 5 1 5 -1.3525396977 0.0000000000
2 5 2 5 -4.7887471619 0.0000000000
2 5 3 5 -1.4265107668 0.0000000000
2 5 1 6 0.0128294963 0.0000000000
2 5 2 6 0.0205641816 0.0000000000
2 5 3 6 -0.0092911923 0.0000000000
3 5 1 1 0.0000000000 0.0000000000
3 5 2 1 0.0000000000 0.0000000000
3 5 3 1 0.0000000000 0.0000000000
3 5 1 2 0.0000000000 0.0000000000
3 5 2 2 0.0000000000 0.0000000000
3 5 3 2 0.0000000000 0.0000000000
3 5 1 5 -1.4817315994 0.0000000000
3 5 2 5 -1.4817315994 0.0000000000
3 5 3 5 -4.5584177506 0.0000000000
3 5 1 6 -0.0199044432 0.0000000000
3 5 2 6 -0.0199044432 0.0000000000
3 5 3 6 0.0432464826 0.0000000000
1 6 1 1 0.0000000000 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
1 6 1 5 0.0122087972 0.0000000000
1 6 2 5 0.0155986995 0.0000000000
1 6 3 5 -0.0135990103 0.0000000000
1 6 1 6 -1.1017714982 0.0000000000
1 6 2 6 0.0412685916 0.0000000000
1 6 3 6 0.0232002979 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 5 0.0155986995 0.0000000000
2 6 2 5 0.0122087972 0.0000000000
2 6 3 5 -0.0135990103 0.0000000000
2 6 1 6 0.0412685916 0.0000000000
2 6 2 6 -1.1017714982 0.0000000000
2 6 3 6 0.0232002979 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 5 0.0056597914 0.0000000000
3 6 2 5 0.0056597914 0.0000000000
3 6 3 5 0.0233312264 0.0000000000
3 6 1 6 0.0254280046 0.0000000000
3 6 2 6 0.0254280046 0.0000000000
3 6 3 6 -1.0791141912 0.0000000000
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 7.9697865190 0.0000000000
1 1 2 1 4.2861571473 0.0000000000
1 1 3 1 3.9892450983 0.0000000000
1 1 1 2 -7.9697861935 -0.0000000000
1 1 2 2 -4.2861565439 -0.0000000000
1 1 3 2 -3.9892445598 0.0000000000
1 1 1 5 0.1048338973 0.0000000000
1 1 2 5 0.2205484235 0.0000000000
1 1 3 5 0.3113866643 0.0000000000
1 1 1 6 0.2067071989 0.0000000000
1 1 2 6 -1.0374754823 0.0000000000
1 1 3 6 -1.0698090724 0.0000000000
2 1 1 1 4.2861571473 0.0000000000
2 1 2 1 7.9697865190 0.0000000000
2 1 3 1 3.9892450983 0.0000000000
2 1 1 2 -4.2861565439 -0.0000000000
2 1 2 2 -7.9697861935 -0.0000000000
2 1 3 2 -3.9892445598 0.0000000000
2 1 1 5 0.2205484235 0.0000000000
2 1 2 5 0.1048338973 0.0000000000
2 1 3 5 0.3113866643 0.0000000000
2 1 1 6 -1.0374754822 0.0000000000
2 1 2 6 0.2067071989 0.0000000000
2 1 3 6 -1.0698090724 0.0000000000
3 1 1 1 3.9892451874 0.0000000000
3 1 2 1 3.9892451874 0.0000000000
3 1 3 1 7.7887118681 0.0000000000
3 1 1 2 -3.9892445598 0.0000000000
3 1 2 2 -3.9892445598 0.0000000000
3 1 3 2 -7.7887100920 -0.0000000000
3 1 1 5 0.1525547938 0.0000000000
3 1 2 5 0.1525547938 0.0000000000
3 1 3 5 0.1590626420 0.0000000000
3 1 1 6 -1.0161038856 0.0000000000
3 1 2 6 -1.0161038856 0.0000000000
3 1 3 6 0.1116015756 0.0000000000
1 2 1 1 -7.9697861935 0.0000000000
1 2 2 1 -4.2861565439 0.0000000000
1 2 3 1 -3.9892445598 -0.0000000000
1 2 1 2 7.9697865190 0.0000000000
1 2 2 2 4.2861571473 0.0000000000
1 2 3 2 3.9892450983 0.0000000000
1 2 1 5 -0.1048338973 0.0000000000
1 2 2 5 -0.2205484235 0.0000000000
1 2 3 5 -0.3113866643 0.0000000000
1 2 1 6 -0.2067071989 0.0000000000
1 2 2 6 1.0374754823 0.0000000000
1 2 3 6 1.0698090724 0.0000000000
2 2 1 1 -4.2861565439 0.0000000000
2 2 2 1 -7.9697861935 0.0000000000
2 2 3 1 -3.9892445598 -0.0000000000
2 2 1 2 4.2861571473 0.0000000000
2 2 2 2 7.9697865190 0.0000000000
2 2 3 2 3.9892450983 0.0000000000
2 2 1 5 -0.2205484235 0.0000000000
2 2 2 5 -0.1048338973 0.0000000000
2 2 3 5 -0.3113866643 0.0000000000
2 2 1 6 1.0374754822 0.0000000000
2 2 2 6 -0.2067071989 0.0000000000
2 2 3 6 1.0698090724 0.0000000000
3 2 1 1 -3.9892445598 -0.0000000000
3 2 2 1 -3.9892445598 -0.0000000000
3 2 3 1 -7.7887100920 0.0000000000
3 2 1 2 3.9892451874 0.0000000000
3 2 2 2 3.9892451874 0.0000000000
3 2 3 2 7.7887118681 0.0000000000
3 2 1 5 -0.1525547938 0.0000000000
3 2 2 5 -0.1525547938 0.0000000000
3 2 3 5 -0.1590626420 0.0000000000
3 2 1 6 1.0161038856 0.0000000000
3 2 2 6 1.0161038856 0.0000000000
3 2 3 6 -0.1116015756 0.0000000000
1 5 1 5 1.6695429729 0.0000000000
1 5 2 5 0.7507641307 0.0000000000
1 5 3 5 0.6734917138 0.0000000000
1 5 1 6 -0.0136593958 0.0000000000
1 5 2 6 0.0008179839 0.0000000000
1 5 3 6 -0.0312598168 0.0000000000
2 5 1 5 0.7507641307 0.0000000000
2 5 2 5 1.6695429729 0.0000000000
2 5 3 5 0.6734917138 0.0000000000
2 5 1 6 0.0008179840 0.0000000000
2 5 2 6 -0.0136593958 0.0000000000
2 5 3 6 -0.0312598168 0.0000000000
3 5 1 5 0.6734917350 0.0000000000
3 5 2 5 0.6734917350 0.0000000000
3 5 3 5 1.8332716658 0.0000000000
3 5 1 6 -0.0284069163 0.0000000000
3 5 2 6 -0.0284069163 0.0000000000
3 5 3 6 -0.0159898932 0.0000000000
1 6 1 5 -0.0136594288 0.0000000000
1 6 2 5 0.0008179287 0.0000000000
1 6 3 5 -0.0284069188 0.0000000000
1 6 1 6 1.0707394034 0.0000000000
1 6 2 6 -0.0429953494 0.0000000000
1 6 3 6 -0.0249587488 0.0000000000
2 6 1 5 0.0008179287 0.0000000000
2 6 2 5 -0.0136594288 0.0000000000
2 6 3 5 -0.0284069188 0.0000000000
2 6 1 6 -0.0429953494 0.0000000000
2 6 2 6 1.0707394034 0.0000000000
2 6 3 6 -0.0249587488 0.0000000000
3 6 1 5 -0.0312598450 0.0000000000
3 6 2 5 -0.0312598450 0.0000000000
3 6 3 5 -0.0159899017 0.0000000000
3 6 1 6 -0.0249587381 0.0000000000
3 6 2 6 -0.0249587380 0.0000000000
3 6 3 6 1.0736395610 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 0.1536997314 0.0000000000
1 1 2 1 -0.0031689629 0.0000000000
1 1 3 1 -0.0021531873 0.0000000000
1 1 1 2 -0.1536997202 0.0000000000
1 1 2 2 0.0031689860 0.0000000000
1 1 3 2 0.0021531814 0.0000000000
2 1 1 1 -0.0031689629 0.0000000000
2 1 2 1 0.1536997314 0.0000000000
2 1 3 1 -0.0021531873 0.0000000000
2 1 1 2 0.0031689860 0.0000000000
2 1 2 2 -0.1536997202 -0.0000000000
2 1 3 2 0.0021531814 0.0000000000
3 1 1 1 -0.0021531890 0.0000000000
3 1 2 1 -0.0021531890 0.0000000000
3 1 3 1 0.1566460317 0.0000000000
3 1 1 2 0.0021531814 0.0000000000
3 1 2 2 0.0021531814 0.0000000000
3 1 3 2 -0.1566460186 -0.0000000000
1 2 1 1 -0.1536997202 -0.0000000000
1 2 2 1 0.0031689860 -0.0000000000
1 2 3 1 0.0021531814 -0.0000000000
1 2 1 2 0.1536997314 0.0000000000
1 2 2 2 -0.0031689629 0.0000000000
1 2 3 2 -0.0021531873 0.0000000000
2 2 1 1 0.0031689860 -0.0000000000
2 2 2 1 -0.1536997202 0.0000000000
2 2 3 1 0.0021531814 -0.0000000000
2 2 1 2 -0.0031689629 0.0000000000
2 2 2 2 0.1536997314 0.0000000000
2 2 3 2 -0.0021531873 0.0000000000
3 2 1 1 0.0021531814 -0.0000000000
3 2 2 1 0.0021531814 -0.0000000000
3 2 3 1 -0.1566460186 0.0000000000
3 2 1 2 -0.0021531890 0.0000000000
3 2 2 2 -0.0021531890 0.0000000000
3 2 3 2 0.1566460317 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 0.0066310794 0.0000000000
1 5 2 5 0.0029818798 0.0000000000
1 5 3 5 0.0026749698 0.0000000000
1 5 1 6 -0.0000542523 0.0000000000
1 5 2 6 0.0000032489 0.0000000000
1 5 3 6 -0.0001241575 0.0000000000
2 5 1 5 0.0029818798 0.0000000000
2 5 2 5 0.0066310794 0.0000000000
2 5 3 5 0.0026749698 0.0000000000
2 5 1 6 0.0000032489 0.0000000000
2 5 2 6 -0.0000542523 0.0000000000
2 5 3 6 -0.0001241575 0.0000000000
3 5 1 5 0.0026749699 0.0000000000
3 5 2 5 0.0026749699 0.0000000000
3 5 3 5 0.0072813759 0.0000000000
3 5 1 6 -0.0001128264 0.0000000000
3 5 2 6 -0.0001128264 0.0000000000
3 5 3 6 -0.0000635085 0.0000000000
1 6 1 5 -0.0000542524 0.0000000000
1 6 2 5 0.0000032486 0.0000000000
1 6 3 5 -0.0001128264 0.0000000000
1 6 1 6 0.0042527554 0.0000000000
1 6 2 6 -0.0001707686 0.0000000000
1 6 3 6 -0.0000991310 0.0000000000
2 6 1 5 0.0000032486 0.0000000000
2 6 2 5 -0.0000542524 0.0000000000
2 6 3 5 -0.0001128264 0.0000000000
2 6 1 6 -0.0001707686 0.0000000000
2 6 2 6 0.0042527554 0.0000000000
2 6 3 6 -0.0000991310 0.0000000000
3 6 1 5 -0.0001241576 0.0000000000
3 6 2 5 -0.0001241576 0.0000000000
3 6 3 5 -0.0000635086 0.0000000000
3 6 1 6 -0.0000991309 0.0000000000
3 6 2 6 -0.0000991309 0.0000000000
3 6 3 6 0.0042642743 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 5 -0.0269360794 0.0000000000
1 1 2 5 -0.0030569737 0.0000000000
1 1 3 5 -0.0156362647 0.0000000000
1 1 1 6 0.2282617579 0.0000000000
1 1 2 6 -0.0284905340 0.0000000000
1 1 3 6 -0.0109707204 0.0000000000
2 1 1 5 -0.0030569737 0.0000000000
2 1 2 5 -0.0269360795 0.0000000000
2 1 3 5 -0.0156362647 0.0000000000
2 1 1 6 -0.0284905340 0.0000000000
2 1 2 6 0.2282617579 0.0000000000
2 1 3 6 -0.0109707204 0.0000000000
3 1 1 5 -0.0161260857 0.0000000000
3 1 2 5 -0.0161260857 0.0000000000
3 1 3 5 -0.0445683412 0.0000000000
3 1 1 6 -0.0234247094 0.0000000000
3 1 2 6 -0.0234247094 0.0000000000
3 1 3 6 0.2209637749 0.0000000000
1 2 1 5 0.0269360794 0.0000000000
1 2 2 5 0.0030569737 0.0000000000
1 2 3 5 0.0156362647 0.0000000000
1 2 1 6 -0.2282617579 0.0000000000
1 2 2 6 0.0284905340 0.0000000000
1 2 3 6 0.0109707204 0.0000000000
2 2 1 5 0.0030569737 0.0000000000
2 2 2 5 0.0269360795 0.0000000000
2 2 3 5 0.0156362647 0.0000000000
2 2 1 6 0.0284905340 0.0000000000
2 2 2 6 -0.2282617579 0.0000000000
2 2 3 6 0.0109707204 0.0000000000
3 2 1 5 0.0161260857 0.0000000000
3 2 2 5 0.0161260857 0.0000000000
3 2 3 5 0.0445683412 0.0000000000
3 2 1 6 0.0234247094 0.0000000000
3 2 2 6 0.0234247094 0.0000000000
3 2 3 6 -0.2209637749 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-4.808141E-07 4.296430E-07 8.617715E-07 2.414819E-03 2.475495E-03
2.483648E-03
Phonon frequencies in cm-1 :
- -1.055265E-01 9.429575E-02 1.891370E-01 5.299916E+02 5.433083E+02
- 5.450976E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0215000000E+01 1.0215000000E+01 9.7000000000E+00 Bohr
amu 2.80855000E+01
asr 0
chneut 0
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
etotal1 -8.8455152254E+00
etotal2 1.0736395410E+00
fcart1 1.7635600964E-04 1.7635600964E-04 1.1173373786E-04
-1.7635600964E-04 -1.7635600964E-04 -1.1173373786E-04
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 -1
jdtset 1 2
kpt1 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 2 -2 -2 2 2 2 -2 2
kptrlen 1.98701941E+01
P mkmem1 10
P mkmem2 16
P mkqmem1 10
P mkqmem2 16
P mk1mem1 10
P mk1mem2 16
natom 2
nband1 4
nband2 4
ndtset 2
ngfft 16 16 16
nkpt1 10
nkpt2 16
nqpt1 0
nqpt2 1
nstep 50
nsym 4
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
prtvol 10
rfphon1 0
rfphon2 1
rfstrs1 0
rfstrs2 3
rprim 2.4989580000E-02 4.9937513000E-01 5.0000000000E-01
4.9937513000E-01 2.4989580000E-02 5.0000000000E-01
5.2436470000E-01 5.2436470000E-01 0.0000000000E+00
shiftk -5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 12
strten1 -1.2131666163E-04 -1.2131666163E-04 -1.5933260691E-05
7.1466592192E-05 7.1466592192E-05 1.3590286620E-04
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-18
tolvrs2 1.00000000E-10
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.06250
0.06250 0.06250 0.06250 0.12500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 9.9915739844E-03 9.9915739844E-03 1.7615667522E-02
1.3715211914E+00 1.3715211914E+00 1.3337706289E+00
xcart 1.8881338467E-02 1.8881338467E-02 3.3288787264E-02
2.5917994372E+00 2.5917994372E+00 2.5204612127E+00
xred 3.2588142207E-03 3.2588142207E-03 2.8033396556E-04
2.4674118578E-01 2.4674118578E-01 2.4971966604E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Metric tensor formulation of strain in density-functional perturbation theory,
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.1 wall= 2.1
================================================================================
Calculation completed.
.Delivered 11 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.1 wall= 2.1
Reference in New Issue View Git Blame Copy Permalink