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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t65/t65.abi
- output file -> t65.abo
- root for input files -> t65i
- root for output files -> t65o
DATASET 1 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 126 nfft = 4096 nkpt = 10
================================================================================
P This job should need less than 2.009 Mbytes of memory.
P Max. in main chain + fourwf.f
P 33 blocks of mpw integer numbers, for 0.016 Mbytes.
P 103 blocks of mpw real(dp) numbers, for 0.099 Mbytes.
P 2 blocks of nfft integer numbers, for 0.031 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 1.188 Mbytes.
P Additional real(dp) numbers, for 0.438 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 2.009 Mbytes.
P Main chain + nonlop.f + opernl.f 1.938 Mbytes.
P XC chain 1.651 Mbytes.
P mkrho chain 1.701 Mbytes.
P fourdp chain 1.699 Mbytes.
- parallel k-point chain 1.621 Mbytes.
P newvtr chain 1.682 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.079 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 126
nfft = 4096 nkpt = 32
================================================================================
P This job should need less than 2.341 Mbytes of memory.
P Max. in main chain + fourwf.f
P 198 blocks of mpw integer numbers, for 0.095 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.807 Mbytes.
P 24 blocks of nfft real(dp) numbers, for 0.750 Mbytes.
P Additional real(dp) numbers, for 0.450 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 2.341 Mbytes.
P Main chain + nonlop.f + opernl.f 2.273 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.248 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 126
nfft = 4096 nkpt = 32
================================================================================
P This job should need less than 2.372 Mbytes of memory.
P Max. in main chain + fourwf.f
P 198 blocks of mpw integer numbers, for 0.095 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.807 Mbytes.
P 25 blocks of nfft real(dp) numbers, for 0.781 Mbytes.
P Additional real(dp) numbers, for 0.450 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 2.372 Mbytes.
P Main chain + nonlop.f + opernl.f 2.304 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.248 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 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr
amu 2.69815390E+01 3.09737620E+01
asr 0
chneut 0
diemac1 6.00000000E+00
diemac2 6.00000000E+00
diemac3 1.00000000E+00
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 8.50000000E-01
ecut 4.00000000E+00 Hartree
- fftalg 512
getddk1 0
getddk2 0
getddk3 2
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.91327994E+01
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 16 16 16
nkpt1 10
nkpt2 32
nkpt3 32
nstep 60
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 5.0000000000E-02 5.5000000000E-01 5.5000000000E-01
5.5000000000E-01 5.0000000000E-02 5.5000000000E-01
5.5000000000E-01 5.5000000000E-01 5.0000000000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
tolwfr 1.00000000E-12
typat 1 2
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5670260089E+00 1.5670260089E+00 1.5670260089E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.9612500000E+00 2.9612500000E+00 2.9612500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 15.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- 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: 126, }
cutoff_energies: {ecut: 4.0, 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)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
Unit cell volume ucvol= 3.1415901E+02 bohr^3
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
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= 4.914964 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/PseudosHGH_pwteter/13al.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/13al.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Al, from PRB58, 3641 (1998)
- 13.00000 3.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1 = -8.4913510; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4601040; h11s= 5.0883400; h22s= 2.6797000; h33s= 0.0000000
rrp = 0.5367440; h11p= 2.1934380; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0061540; k22p= 0.0039470; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -8.36960928
--- l ekb(1:nproj) -->
0 0.792147 1.890012
1 0.692782
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/15p.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/15p.5.hgh
- Hartwigsen-Goedecker-Hutter psp for P, from PRB58, 3641 (1998)
- 15.00000 5.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4300000
cc1 = -6.6542200; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.3898030; h11s= 6.8421360; h22s= 3.8566930; h33s= 0.0000000
rrp = 0.4407960; h11p= 3.2826060; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0025440; k22p= 0.0178950; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -2.52363767
--- l ekb(1:nproj) -->
0 0.679794 1.566552
1 0.387295
pspatm: atomic psp has been read and splines computed
-8.71459756E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 120 for ikpt= 1 by node 0
P newkpt: treating 4 bands with npw= 117 for ikpt= 2 by node 0
P newkpt: treating 4 bands with npw= 122 for ikpt= 3 by node 0
P newkpt: treating 4 bands with npw= 121 for ikpt= 4 by node 0
P newkpt: treating 4 bands with npw= 118 for ikpt= 5 by node 0
P newkpt: treating 4 bands with npw= 117 for ikpt= 6 by node 0
P newkpt: treating 4 bands with npw= 122 for ikpt= 7 by node 0
P newkpt: treating 4 bands with npw= 120 for ikpt= 8 by node 0
P newkpt: treating 4 bands with npw= 126 for ikpt= 9 by node 0
P newkpt: treating 4 bands with npw= 118 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 119.625 119.602
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5938723922342 -8.594E+00 7.805E-04 1.671E+01
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.11926 Average Vxc (hartree)= -0.30527
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.23746 0.07904 0.11917 0.11926
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.21224 0.02135 0.07162 0.10393
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.18699 -0.03850 0.08422 0.08658
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.22181 0.04040 0.09867 0.10381
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.20615 0.01645 0.05800 0.08728
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.17656 -0.02070 0.03685 0.05925
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.18939 -0.01534 0.04603 0.09036
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.17785 -0.03293 0.05632 0.07251
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.21920 -0.00966 0.11053 0.11057
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.19603 -0.00589 0.03652 0.09153
ETOT 2 -8.6257926075037 -3.192E-02 3.360E-08 2.149E+00
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.18902 Average Vxc (hartree)= -0.31367
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.18342 0.12272 0.18902 0.18902
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.15342 0.06623 0.11595 0.16946
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.11952 -0.00195 0.12881 0.14795
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.16552 0.09524 0.15641 0.16147
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.14454 0.05247 0.10907 0.14595
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.10456 0.01381 0.08172 0.10217
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.12406 0.02685 0.09484 0.13892
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.10607 0.00277 0.09508 0.12872
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.15769 0.01581 0.17683 0.17683
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.12890 0.01843 0.08513 0.15192
ETOT 3 -8.6314361403556 -5.644E-03 4.232E-05 3.364E-02
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16999 Average Vxc (hartree)= -0.31183
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19900 0.10774 0.16999 0.16999
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.17023 0.05271 0.10197 0.15196
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13912 -0.01192 0.11398 0.13161
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.18180 0.08016 0.13933 0.14462
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.16195 0.03999 0.09465 0.13001
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12539 0.00454 0.06859 0.08865
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.14297 0.01531 0.08147 0.12329
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12691 -0.00664 0.08178 0.11346
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17487 0.00488 0.15874 0.15874
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14770 0.00842 0.07151 0.13560
ETOT 4 -8.6314862146731 -5.007E-05 5.472E-07 8.297E-04
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17340 Average Vxc (hartree)= -0.31208
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19606 0.11055 0.17340 0.17340
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16718 0.05550 0.10478 0.15531
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13589 -0.00930 0.11688 0.13488
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17882 0.08319 0.14252 0.14788
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15883 0.04261 0.09762 0.13315
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12206 0.00722 0.07134 0.09145
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13979 0.01808 0.08443 0.12633
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12359 -0.00393 0.08449 0.11656
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17172 0.00716 0.16205 0.16205
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14444 0.01077 0.07431 0.13879
ETOT 5 -8.6314873125610 -1.098E-06 5.730E-08 2.035E-05
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17329 Average Vxc (hartree)= -0.31210
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19619 0.11033 0.17329 0.17329
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16730 0.05534 0.10460 0.15521
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13601 -0.00943 0.11666 0.13477
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17895 0.08308 0.14231 0.14777
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15895 0.04239 0.09750 0.13302
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12216 0.00707 0.07118 0.09128
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13992 0.01796 0.08431 0.12613
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12370 -0.00405 0.08427 0.11643
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17183 0.00688 0.16193 0.16193
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14453 0.01050 0.07418 0.13867
ETOT 6 -8.6314873304839 -1.792E-08 2.623E-10 2.589E-07
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19620 0.11032 0.17328 0.17328
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16731 0.05533 0.10459 0.15520
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13602 -0.00943 0.11666 0.13476
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17896 0.08308 0.14231 0.14776
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15895 0.04239 0.09749 0.13302
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12217 0.00708 0.07117 0.09127
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13992 0.01796 0.08430 0.12613
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12371 -0.00405 0.08427 0.11643
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17183 0.00688 0.16192 0.16192
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14454 0.01050 0.07417 0.13867
ETOT 7 -8.6314873307016 -2.176E-10 2.521E-12 7.075E-09
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19620 0.11032 0.17328 0.17328
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16731 0.05533 0.10459 0.15521
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13602 -0.00943 0.11666 0.13477
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17896 0.08308 0.14231 0.14776
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15895 0.04239 0.09749 0.13302
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12217 0.00708 0.07117 0.09127
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13992 0.01796 0.08431 0.12613
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12371 -0.00405 0.08427 0.11643
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17183 0.00688 0.16192 0.16192
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14454 0.01050 0.07417 0.13867
ETOT 8 -8.6314873307016 0.000E+00 9.170E-13 1.725E-10
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19620 0.11032 0.17328 0.17328
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16731 0.05533 0.10459 0.15520
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13602 -0.00943 0.11666 0.13477
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17896 0.08308 0.14231 0.14776
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15895 0.04239 0.09749 0.13302
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12217 0.00708 0.07117 0.09127
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13992 0.01796 0.08431 0.12613
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12371 -0.00405 0.08427 0.11643
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17183 0.00688 0.16192 0.16192
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14454 0.01050 0.07417 0.13867
At SCF step 8 max residual= 9.17E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.53681009E-04 sigma(3 2)= 1.68724536E-04
sigma(2 2)= 6.53681009E-04 sigma(3 1)= 1.68724536E-04
sigma(3 3)= 6.53681009E-04 sigma(2 1)= 1.68724536E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.5150000, 5.6650000, 5.6650000, ]
- [ 5.6650000, 0.5150000, 5.6650000, ]
- [ 5.6650000, 5.6650000, 0.5150000, ]
lattice_lengths: [ 8.02806, 8.02806, 8.02806, ]
lattice_angles: [ 53.951, 53.951, 53.951, ] # degrees, (23, 13, 12)
lattice_volume: 3.1415901E+02
convergence: {deltae: 0.000E+00, res2: 1.725E-10, residm: 9.170E-13, diffor: null, }
etotal : -8.63148733E+00
entropy : 0.00000000E+00
fermie : 1.73278318E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.53681009E-04, 1.68724536E-04, 1.68724536E-04, ]
- [ 1.68724536E-04, 6.53681009E-04, 1.68724536E-04, ]
- [ 1.68724536E-04, 1.68724536E-04, 6.53681009E-04, ]
pressure_GPa: -1.9232E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
cartesian_forces: # hartree/bohr
- [ 1.87056243E-03, 1.87056243E-03, 1.87056243E-03, ]
- [ -1.87056243E-03, -1.87056243E-03, -1.87056243E-03, ]
force_length_stats: {min: 3.23990916E-03, max: 3.23990916E-03, mean: 3.23990916E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.80281014
2 2.00000 2.62543476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.855E-14; max= 91.699E-14
0.1250 0.1250 0.1250 1 8.00237E-13 kpt; spin; max resid(k); each band:
4.27E-13 3.77E-13 8.00E-13 8.00E-13
0.3750 0.1250 0.1250 1 7.52657E-13 kpt; spin; max resid(k); each band:
3.51E-13 3.08E-13 5.29E-13 7.53E-13
-0.3750 0.1250 0.1250 1 9.16990E-13 kpt; spin; max resid(k); each band:
2.27E-13 4.97E-13 3.71E-13 9.17E-13
-0.1250 0.1250 0.1250 1 5.25306E-13 kpt; spin; max resid(k); each band:
3.81E-13 5.25E-13 2.03E-13 2.93E-13
0.3750 0.3750 0.1250 1 4.41820E-13 kpt; spin; max resid(k); each band:
3.33E-13 3.68E-13 4.42E-13 3.31E-13
-0.3750 0.3750 0.1250 1 7.08192E-13 kpt; spin; max resid(k); each band:
1.61E-13 3.01E-13 7.08E-13 4.30E-13
-0.1250 0.3750 0.1250 1 7.29146E-13 kpt; spin; max resid(k); each band:
2.67E-13 5.31E-13 7.29E-13 2.64E-13
-0.3750 -0.3750 0.1250 1 4.52525E-13 kpt; spin; max resid(k); each band:
1.61E-13 4.33E-13 4.53E-13 3.49E-13
0.3750 0.3750 0.3750 1 5.24720E-13 kpt; spin; max resid(k); each band:
3.42E-13 5.25E-13 2.48E-13 2.48E-13
-0.3750 0.3750 0.3750 1 5.93617E-13 kpt; spin; max resid(k); each band:
3.93E-13 4.53E-13 5.94E-13 3.22E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.2157E-02; max dE/dt= 2.2156E-02; dE/dt below (all hartree)
1 -0.022157216301 -0.022157216301 -0.022157216301
2 0.022156407567 0.022156407567 0.022156407567
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.56702600893714 1.56702600893714 1.56702600893714
cartesian forces (hartree/bohr) at end:
1 0.00187056242581 0.00187056242581 0.00187056242581
2 -0.00187056242581 -0.00187056242581 -0.00187056242581
frms,max,avg= 1.8705624E-03 1.8705624E-03 3.414E-08 3.414E-08 3.414E-08 h/b
cartesian forces (eV/Angstrom) at end:
1 0.09618817926479 0.09618817926479 0.09618817926479
2 -0.09618817926479 -0.09618817926479 -0.09618817926479
frms,max,avg= 9.6188179E-02 9.6188179E-02 1.755E-06 1.755E-06 1.755E-06 e/A
length scales= 10.300000000000 10.300000000000 10.300000000000 bohr
= 5.450525248477 5.450525248477 5.450525248477 angstroms
prteigrs : about to open file t65o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17328 Average Vxc (hartree)= -0.31210
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.19620 0.11032 0.17328 0.17328
kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.16731 0.05533 0.10459 0.15520
kpt# 3, nband= 4, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.13602 -0.00943 0.11666 0.13477
kpt# 4, nband= 4, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.17896 0.08308 0.14231 0.14776
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.15895 0.04239 0.09749 0.13302
kpt# 6, nband= 4, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.12217 0.00708 0.07117 0.09127
kpt# 7, nband= 4, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.13992 0.01796 0.08431 0.12613
kpt# 8, nband= 4, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.12371 -0.00405 0.08427 0.11643
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-0.17183 0.00688 0.16192 0.16192
kpt# 10, nband= 4, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.14454 0.01050 0.07417 0.13867
Total charge density [el/Bohr^3]
) Maximum= 1.0586E-01 at reduced coord. 0.1250 0.1875 0.5000
)Next maximum= 1.0586E-01 at reduced coord. 0.1875 0.1250 0.5000
) Minimum= 2.2878E-03 at reduced coord. 0.7500 0.7500 0.7500
)Next minimum= 2.2979E-03 at reduced coord. 0.8125 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.13211792524187E+00
hartree : 9.99698955342341E-01
xc : -2.40521231877652E+00
Ewald energy : -8.29751084050797E+00
psp_core : -2.77394478955847E-01
local_psp : -3.93881554704141E+00
non_local_psp : 2.15562897399598E+00
total_energy : -8.63148733070156E+00
total_energy_eV : -2.34874715038447E+02
band_energy : 2.10965347892708E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -1.418738200367 -1.418738200367 -1.418738200367
2 1.418738200367 1.418738200367 1.418738200367
nonlocal contribution to red. grads
1 -0.535186688277 -0.535186688277 -0.535186688277
2 -0.004148628987 -0.004148628987 -0.004148628987
local psp contribution to red. grads
1 1.931767412463 1.931767412463 1.931767412463
2 -1.392432701328 -1.392432701328 -1.392432701328
residual contribution to red. grads
1 0.000000259880 0.000000259880 0.000000259880
2 -0.000000462485 -0.000000462485 -0.000000462485
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.53681009E-04 sigma(3 2)= 1.68724536E-04
sigma(2 2)= 6.53681009E-04 sigma(3 1)= 1.68724536E-04
sigma(3 3)= 6.53681009E-04 sigma(2 1)= 1.68724536E-04
-Cartesian components of stress tensor (GPa) [Pressure= -1.9232E+01 GPa]
- sigma(1 1)= 1.92319560E+01 sigma(3 2)= 4.96404639E+00
- sigma(2 2)= 1.92319560E+01 sigma(3 1)= 4.96404639E+00
- sigma(3 3)= 1.92319560E+01 sigma(2 1)= 4.96404639E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN 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)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
Unit cell volume ucvol= 3.1415901E+02 bohr^3
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
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= 4.914964 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.6523697374479 -8.652E+00 8.366E-03 0.000E+00
ETOT 2 -8.6555953022667 -3.226E-03 6.268E-05 0.000E+00
ETOT 3 -8.6555977974115 -2.495E-06 3.773E-08 0.000E+00
ETOT 4 -8.6555978012572 -3.846E-09 1.681E-10 0.000E+00
ETOT 5 -8.6555978012647 -7.454E-12 9.616E-13 0.000E+00
At SCF step 5 max residual= 9.62E-13 < tolwfr= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.347E-14; max= 96.155E-14
0.1250 0.1250 0.1250 1 7.11032E-13 kpt; spin; max resid(k); each band:
3.35E-13 7.11E-13 4.98E-13 1.83E-13
0.3750 0.1250 0.1250 1 8.76653E-13 kpt; spin; max resid(k); each band:
8.77E-13 1.42E-13 2.27E-13 9.22E-14
-0.3750 0.1250 0.1250 1 6.81083E-13 kpt; spin; max resid(k); each band:
3.89E-13 6.81E-13 4.36E-13 2.28E-13
-0.1250 0.1250 0.1250 1 7.08885E-13 kpt; spin; max resid(k); each band:
3.09E-13 5.58E-13 7.09E-13 5.89E-13
0.1250 0.3750 0.1250 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
0.3750 0.3750 0.1250 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
-0.3750 0.3750 0.1250 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
-0.1250 0.3750 0.1250 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
0.1250 -0.3750 0.1250 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
0.3750 -0.3750 0.1250 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
-0.3750 -0.3750 0.1250 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
-0.1250 -0.3750 0.1250 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
0.1250 -0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.3750 -0.1250 0.1250 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
-0.3750 -0.1250 0.1250 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
-0.1250 -0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.1250 0.1250 0.3750 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
0.3750 0.1250 0.3750 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
-0.3750 0.1250 0.3750 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
-0.1250 0.1250 0.3750 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
0.1250 0.3750 0.3750 1 7.85576E-13 kpt; spin; max resid(k); each band:
6.21E-13 6.93E-13 7.86E-13 9.28E-14
0.3750 0.3750 0.3750 1 4.06752E-13 kpt; spin; max resid(k); each band:
1.33E-13 4.07E-13 2.42E-13 1.39E-13
-0.3750 0.3750 0.3750 1 5.70704E-13 kpt; spin; max resid(k); each band:
1.94E-13 5.71E-13 1.12E-13 1.86E-13
-0.1250 0.3750 0.3750 1 8.06223E-13 kpt; spin; max resid(k); each band:
1.25E-13 1.83E-13 8.06E-13 5.63E-14
0.1250 -0.3750 0.3750 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
0.3750 -0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.3750 -0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.1250 -0.3750 0.3750 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
0.1250 -0.1250 0.3750 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
0.3750 -0.1250 0.3750 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
-0.3750 -0.1250 0.3750 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
-0.1250 -0.1250 0.3750 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
dfpt_looppert : ek2= 1.7377884000E+01
f-sum rule ratio= 1.0646946854E+00
prteigrs : about to open file t65t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.02277 -0.16112 -0.01216 -0.01216
kpt# 2, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
0.19506 -0.41947 -0.08916 -0.12116
kpt# 3, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-0.06365 0.09764 0.12569 -0.01837
kpt# 4, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-0.16729 0.50203 0.00976 0.11096
kpt# 5, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 6, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 7, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
0.10152 -0.10031 -0.15784 0.06599
kpt# 8, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-0.16397 0.12073 0.30133 0.08773
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
0.04641 -0.01940 -0.19168 -0.02378
kpt# 10, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
0.04229 0.00545 0.01216 -0.13940
kpt# 11, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.06069 0.06398 0.08022 0.01767
kpt# 12, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.02993 -0.07873 0.11348 0.16158
kpt# 13, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
0.09524 -0.22665 -0.10630 -0.09183
kpt# 14, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
0.17819 -0.26333 -0.14865 -0.06390
kpt# 15, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-0.17819 0.26333 0.14865 0.06390
kpt# 16, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.09524 0.22665 0.10630 0.09183
kpt# 17, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 18, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 19, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
0.10152 -0.10031 -0.15784 0.06599
kpt# 20, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-0.16397 0.12073 0.30133 0.08773
kpt# 21, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-0.12650 -0.02479 0.20335 0.13363
kpt# 22, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
0.03520 -0.08918 -0.00948 -0.00948
kpt# 23, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
0.15564 0.06211 -0.36479 -0.14372
kpt# 24, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-0.07576 0.08003 0.20908 -0.01420
kpt# 25, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-0.08731 0.07777 0.08795 -0.07894
kpt# 26, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-0.05529 -0.07746 0.19926 0.04056
kpt# 27, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
0.05529 0.07746 -0.19926 -0.04056
kpt# 28, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
0.08731 -0.07777 -0.08795 0.07894
kpt# 29, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
0.02993 0.07873 -0.11348 -0.16158
kpt# 30, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
0.06069 -0.06398 -0.08022 -0.01767
kpt# 31, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-0.04229 -0.00545 -0.01216 0.13940
kpt# 32, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.04641 0.01940 0.19168 0.02378
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.26681937E+01 eigvalue= -5.19902557E+00 local= -1.85715178E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.85021407E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 9.75794389E+00 enl1= 1.19094874E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.65559780E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8655597801E+01 Ha. Also 2DEtotal= -0.235530794308E+03 eV
( non-var. 2DEtotal : -8.6555960016E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.6522399553365 -8.652E+00 7.133E-03 0.000E+00
ETOT 2 -8.6555949049132 -3.355E-03 3.939E-05 0.000E+00
ETOT 3 -8.6555977909855 -2.886E-06 2.504E-08 0.000E+00
ETOT 4 -8.6555977959004 -4.915E-09 1.277E-10 0.000E+00
ETOT 5 -8.6555977959109 -1.049E-11 9.616E-13 0.000E+00
At SCF step 5 max residual= 9.62E-13 < tolwfr= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.012E-14; max= 96.155E-14
0.1250 0.1250 0.1250 1 7.11033E-13 kpt; spin; max resid(k); each band:
3.35E-13 7.11E-13 1.48E-13 1.48E-13
0.3750 0.1250 0.1250 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
-0.3750 0.1250 0.1250 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
-0.1250 0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.1250 0.3750 0.1250 1 8.76653E-13 kpt; spin; max resid(k); each band:
8.77E-13 1.42E-13 2.27E-13 9.22E-14
0.3750 0.3750 0.1250 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
-0.3750 0.3750 0.1250 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
-0.1250 0.3750 0.1250 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
0.1250 -0.3750 0.1250 1 6.81083E-13 kpt; spin; max resid(k); each band:
3.89E-13 6.81E-13 4.36E-13 2.28E-13
0.3750 -0.3750 0.1250 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
-0.3750 -0.3750 0.1250 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
-0.1250 -0.3750 0.1250 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
0.1250 -0.1250 0.1250 1 7.08885E-13 kpt; spin; max resid(k); each band:
3.09E-13 5.58E-13 7.09E-13 5.89E-13
0.3750 -0.1250 0.1250 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
-0.3750 -0.1250 0.1250 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
-0.1250 -0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.1250 0.1250 0.3750 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
0.3750 0.1250 0.3750 1 7.85576E-13 kpt; spin; max resid(k); each band:
6.21E-13 6.93E-13 7.86E-13 9.28E-14
-0.3750 0.1250 0.3750 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
-0.1250 0.1250 0.3750 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
0.1250 0.3750 0.3750 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
0.3750 0.3750 0.3750 1 4.06752E-13 kpt; spin; max resid(k); each band:
1.33E-13 4.07E-13 1.69E-13 1.69E-13
-0.3750 0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.1250 0.3750 0.3750 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
0.1250 -0.3750 0.3750 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
0.3750 -0.3750 0.3750 1 5.70704E-13 kpt; spin; max resid(k); each band:
1.94E-13 5.71E-13 1.12E-13 1.86E-13
-0.3750 -0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.1250 -0.3750 0.3750 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
0.1250 -0.1250 0.3750 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
0.3750 -0.1250 0.3750 1 8.06223E-13 kpt; spin; max resid(k); each band:
1.25E-13 1.83E-13 8.06E-13 5.63E-14
-0.3750 -0.1250 0.3750 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
-0.1250 -0.1250 0.3750 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
dfpt_looppert : ek2= 1.7377884000E+01
f-sum rule ratio= 1.0646946867E+00
prteigrs : about to open file t65t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.02277 -0.16112 -0.01216 -0.01216
kpt# 2, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 3, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
0.04641 -0.01940 -0.19168 -0.02378
kpt# 4, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
0.09524 -0.22665 -0.10630 -0.09183
kpt# 5, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
0.19506 -0.41947 -0.08916 -0.12116
kpt# 6, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 7, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
0.04229 0.00545 0.01216 -0.13940
kpt# 8, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
0.17819 -0.26333 -0.14865 -0.06390
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-0.06365 0.09764 0.12569 -0.01837
kpt# 10, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
0.10152 -0.10031 -0.15784 0.06599
kpt# 11, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-0.06069 0.06398 0.08022 0.01767
kpt# 12, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.17819 0.26333 0.14865 0.06390
kpt# 13, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-0.16729 0.50203 0.00976 0.11096
kpt# 14, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-0.16397 0.12073 0.30133 0.08773
kpt# 15, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-0.02993 -0.07873 0.11348 0.16158
kpt# 16, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-0.09524 0.22665 0.10630 0.09183
kpt# 17, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 18, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-0.12650 -0.02479 0.20335 0.13363
kpt# 19, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-0.08731 0.07777 0.08795 -0.07894
kpt# 20, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
0.02993 0.07873 -0.11348 -0.16158
kpt# 21, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 22, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
0.03520 -0.08918 -0.00948 -0.00948
kpt# 23, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.05529 -0.07746 0.19926 0.04056
kpt# 24, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
0.06069 -0.06398 -0.08022 -0.01767
kpt# 25, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
0.10152 -0.10031 -0.15784 0.06599
kpt# 26, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
0.15564 0.06211 -0.36479 -0.14372
kpt# 27, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
0.05529 0.07746 -0.19926 -0.04056
kpt# 28, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.04229 -0.00545 -0.01216 0.13940
kpt# 29, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-0.16397 0.12073 0.30133 0.08773
kpt# 30, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-0.07576 0.08003 0.20908 -0.01420
kpt# 31, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
0.08731 -0.07777 -0.08795 0.07894
kpt# 32, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-0.04641 0.01940 0.19168 0.02378
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.26681939E+01 eigvalue= -5.19902560E+00 local= -1.85715177E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.85021408E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 9.75794369E+00 enl1= 1.19094874E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.65559780E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8655597796E+01 Ha. Also 2DEtotal= -0.235530794162E+03 eV
( non-var. 2DEtotal : -8.6555960096E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.6523697209087 -8.652E+00 8.366E-03 0.000E+00
ETOT 2 -8.6555952923899 -3.226E-03 6.267E-05 0.000E+00
ETOT 3 -8.6555977875967 -2.495E-06 3.773E-08 0.000E+00
ETOT 4 -8.6555977914426 -3.846E-09 1.681E-10 0.000E+00
ETOT 5 -8.6555977914501 -7.443E-12 9.616E-13 0.000E+00
At SCF step 5 max residual= 9.62E-13 < tolwfr= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.347E-14; max= 96.155E-14
0.1250 0.1250 0.1250 1 7.11033E-13 kpt; spin; max resid(k); each band:
3.35E-13 7.11E-13 1.83E-13 4.99E-13
0.3750 0.1250 0.1250 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
-0.3750 0.1250 0.1250 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
-0.1250 0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.1250 0.3750 0.1250 1 8.43430E-13 kpt; spin; max resid(k); each band:
4.48E-13 1.33E-13 8.43E-13 6.89E-13
0.3750 0.3750 0.1250 1 7.85576E-13 kpt; spin; max resid(k); each band:
6.21E-13 6.93E-13 7.86E-13 9.28E-14
-0.3750 0.3750 0.1250 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
-0.1250 0.3750 0.1250 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
0.1250 -0.3750 0.1250 1 9.59048E-13 kpt; spin; max resid(k); each band:
5.58E-13 5.39E-13 9.59E-13 1.72E-13
0.3750 -0.3750 0.1250 1 4.71836E-13 kpt; spin; max resid(k); each band:
2.71E-13 4.01E-13 4.72E-13 3.71E-13
-0.3750 -0.3750 0.1250 1 8.06223E-13 kpt; spin; max resid(k); each band:
1.25E-13 1.83E-13 8.06E-13 5.63E-14
-0.1250 -0.3750 0.1250 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
0.1250 -0.1250 0.1250 1 6.81955E-13 kpt; spin; max resid(k); each band:
3.07E-13 6.82E-13 5.30E-13 2.62E-13
0.3750 -0.1250 0.1250 1 8.14261E-13 kpt; spin; max resid(k); each band:
3.07E-13 8.14E-13 4.31E-13 1.91E-13
-0.3750 -0.1250 0.1250 1 5.70822E-13 kpt; spin; max resid(k); each band:
4.99E-13 5.71E-13 4.22E-13 1.11E-13
-0.1250 -0.1250 0.1250 1 7.08885E-13 kpt; spin; max resid(k); each band:
3.09E-13 5.58E-13 7.09E-13 5.89E-13
0.1250 0.1250 0.3750 1 8.76653E-13 kpt; spin; max resid(k); each band:
8.77E-13 1.42E-13 2.27E-13 9.22E-14
0.3750 0.1250 0.3750 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
-0.3750 0.1250 0.3750 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
-0.1250 0.1250 0.3750 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
0.1250 0.3750 0.3750 1 7.71147E-13 kpt; spin; max resid(k); each band:
4.78E-13 1.61E-13 7.71E-13 3.38E-13
0.3750 0.3750 0.3750 1 4.06752E-13 kpt; spin; max resid(k); each band:
1.33E-13 4.07E-13 1.39E-13 2.42E-13
-0.3750 0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.1250 0.3750 0.3750 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
0.1250 -0.3750 0.3750 1 7.97517E-13 kpt; spin; max resid(k); each band:
7.72E-13 1.09E-13 7.98E-13 2.82E-13
0.3750 -0.3750 0.3750 1 9.61554E-13 kpt; spin; max resid(k); each band:
6.33E-13 3.85E-13 1.72E-13 9.62E-13
-0.3750 -0.3750 0.3750 1 5.70704E-13 kpt; spin; max resid(k); each band:
1.94E-13 5.71E-13 1.12E-13 1.86E-13
-0.1250 -0.3750 0.3750 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
0.1250 -0.1250 0.3750 1 6.25445E-13 kpt; spin; max resid(k); each band:
6.25E-13 4.53E-13 1.78E-13 5.05E-13
0.3750 -0.1250 0.3750 1 8.57794E-13 kpt; spin; max resid(k); each band:
8.58E-13 7.82E-13 1.63E-13 2.64E-13
-0.3750 -0.1250 0.3750 1 5.98559E-13 kpt; spin; max resid(k); each band:
3.30E-13 5.99E-13 4.31E-13 1.96E-13
-0.1250 -0.1250 0.3750 1 6.81083E-13 kpt; spin; max resid(k); each band:
3.89E-13 6.81E-13 4.36E-13 2.28E-13
dfpt_looppert : ek2= 1.7377884000E+01
f-sum rule ratio= 1.0646946842E+00
prteigrs : about to open file t65t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
0.02277 -0.16112 -0.01216 -0.01216
kpt# 2, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 3, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
0.04641 -0.01940 -0.19168 -0.02378
kpt# 4, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
0.09524 -0.22665 -0.10630 -0.09183
kpt# 5, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-0.04973 0.13401 -0.11530 0.04346
kpt# 6, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-0.12650 -0.02479 0.20335 0.13363
kpt# 7, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-0.08731 0.07777 0.08795 -0.07894
kpt# 8, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
0.02993 0.07873 -0.11348 -0.16158
kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
0.04641 -0.01940 -0.19168 -0.02378
kpt# 10, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-0.08731 0.07777 0.08795 -0.07894
kpt# 11, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
0.07576 -0.08003 -0.20908 0.01420
kpt# 12, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
0.16397 -0.12073 -0.30133 -0.08773
kpt# 13, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
0.09524 -0.22665 -0.10630 -0.09183
kpt# 14, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
0.02993 0.07873 -0.11348 -0.16158
kpt# 15, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
0.16397 -0.12073 -0.30133 -0.08773
kpt# 16, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
0.16729 -0.50203 -0.00976 -0.11096
kpt# 17, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
0.19506 -0.41947 -0.08916 -0.12116
kpt# 18, nband= 4, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 19, nband= 4, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
0.04229 0.00545 0.01216 -0.13940
kpt# 20, nband= 4, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
0.17819 -0.26333 -0.14865 -0.06390
kpt# 21, nband= 4, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
0.12010 -0.13170 -0.16462 -0.07822
kpt# 22, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
0.03520 -0.08918 -0.00948 -0.00948
kpt# 23, nband= 4, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-0.05529 -0.07746 0.19926 0.04056
kpt# 24, nband= 4, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
0.06069 -0.06398 -0.08022 -0.01767
kpt# 25, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
0.04229 0.00545 0.01216 -0.13940
kpt# 26, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-0.05529 -0.07746 0.19926 0.04056
kpt# 27, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-0.15564 -0.06211 0.36479 0.14372
kpt# 28, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-0.10152 0.10031 0.15784 -0.06599
kpt# 29, nband= 4, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
0.17819 -0.26333 -0.14865 -0.06390
kpt# 30, nband= 4, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
0.06069 -0.06398 -0.08022 -0.01767
kpt# 31, nband= 4, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-0.10152 0.10031 0.15784 -0.06599
kpt# 32, nband= 4, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
0.06365 -0.09764 -0.12569 0.01837
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.26681937E+01 eigvalue= -5.19902556E+00 local= -1.85715177E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.85021407E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 9.75794384E+00 enl1= 1.19094873E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.65559779E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8655597791E+01 Ha. Also 2DEtotal= -0.235530794041E+03 eV
( non-var. 2DEtotal : -8.6555959918E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 4.1553741727 0.0000000000
1 2 2.4453436442 0.0000000000
1 3 2.4453436533 0.0000000000
2 1 2.4453436442 0.0000000000
2 2 4.1553741658 0.0000000000
2 3 2.4453436470 0.0000000000
3 1 2.4453436533 0.0000000000
3 2 2.4453436470 0.0000000000
3 3 4.1553741757 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
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)= 0.5150000 5.6650000 5.6650000 G(1)= -0.1013086 0.0928662 0.0928662
R(2)= 5.6650000 0.5150000 5.6650000 G(2)= 0.0928662 -0.1013086 0.0928662
R(3)= 5.6650000 5.6650000 0.5150000 G(3)= 0.0928662 0.0928662 -0.1013086
Unit cell volume ucvol= 3.1415901E+02 bohr^3
Angles (23,13,12)= 5.39509682E+01 5.39509682E+01 5.39509682E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.000 => boxcut(ratio)= 2.21697
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= 4.914964 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= 4
2) idir= 1 ipert= 5
3) idir= 1 ipert= 6
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t65o_DS2_1WF7
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -194.51333410891 -1.945E+02 4.808E-01 2.325E+03
ETOT 2 -201.73081750133 -7.217E+00 2.646E-02 6.674E+02
ETOT 3 -204.72213995125 -2.991E+00 2.008E-03 2.473E+00
ETOT 4 -204.72919687227 -7.057E-03 1.817E-05 8.503E-01
ETOT 5 -204.73307702563 -3.880E-03 1.654E-06 4.049E-03
ETOT 6 -204.73309308346 -1.606E-05 1.494E-08 3.609E-04
ETOT 7 -204.73309452314 -1.440E-06 9.651E-10 5.813E-06
ETOT 8 -204.73309454459 -2.146E-08 1.190E-11 4.842E-08
ETOT 9 -204.73309454481 -2.163E-10 9.820E-13 3.108E-10
At SCF step 9 max residual= 9.82E-13 < tolwfr= 1.00E-12 =>converged.
-open ddk wf file :t65o_DS2_1WF7
-open ddk wf file :t65o_DS2_1WF8
-open ddk wf file :t65o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.396E-14; max= 98.201E-14
0.1250 0.1250 0.1250 1 8.99906E-13 kpt; spin; max resid(k); each band:
4.56E-13 9.00E-13 4.08E-13 3.27E-13
0.3750 0.1250 0.1250 1 1.40281E-13 kpt; spin; max resid(k); each band:
1.39E-13 1.40E-13 1.18E-13 7.72E-14
-0.3750 0.1250 0.1250 1 2.55359E-13 kpt; spin; max resid(k); each band:
2.55E-13 1.82E-13 1.45E-13 4.49E-14
-0.1250 0.1250 0.1250 1 2.47291E-13 kpt; spin; max resid(k); each band:
1.49E-13 2.47E-13 2.08E-13 6.99E-14
0.1250 0.3750 0.1250 1 7.21304E-13 kpt; spin; max resid(k); each band:
7.21E-13 9.22E-14 9.66E-14 2.90E-13
0.3750 0.3750 0.1250 1 9.71287E-13 kpt; spin; max resid(k); each band:
6.47E-13 9.71E-13 8.21E-14 2.75E-13
-0.3750 0.3750 0.1250 1 2.03226E-13 kpt; spin; max resid(k); each band:
2.03E-13 1.12E-13 1.47E-13 7.16E-14
-0.1250 0.3750 0.1250 1 2.15616E-13 kpt; spin; max resid(k); each band:
2.16E-13 2.11E-13 1.34E-13 1.50E-13
0.1250 -0.3750 0.1250 1 7.19020E-13 kpt; spin; max resid(k); each band:
7.19E-13 1.40E-13 1.15E-13 2.10E-13
0.3750 -0.3750 0.1250 1 8.84630E-13 kpt; spin; max resid(k); each band:
1.91E-13 8.85E-13 1.45E-13 7.18E-14
-0.3750 -0.3750 0.1250 1 9.26760E-13 kpt; spin; max resid(k); each band:
7.04E-13 1.12E-13 9.27E-13 2.80E-13
-0.1250 -0.3750 0.1250 1 9.58787E-13 kpt; spin; max resid(k); each band:
2.27E-13 9.59E-13 1.48E-13 1.62E-13
0.1250 -0.1250 0.1250 1 7.58107E-13 kpt; spin; max resid(k); each band:
7.58E-13 1.75E-13 1.27E-13 5.39E-13
0.3750 -0.1250 0.1250 1 2.46277E-13 kpt; spin; max resid(k); each band:
2.46E-13 1.65E-13 1.53E-13 8.63E-14
-0.3750 -0.1250 0.1250 1 2.45003E-13 kpt; spin; max resid(k); each band:
2.45E-13 1.50E-13 1.54E-13 8.38E-14
-0.1250 -0.1250 0.1250 1 6.59391E-13 kpt; spin; max resid(k); each band:
6.59E-13 1.44E-13 1.06E-13 5.85E-13
0.1250 0.1250 0.3750 1 6.16164E-13 kpt; spin; max resid(k); each band:
6.16E-13 8.31E-14 9.22E-14 3.26E-13
0.3750 0.1250 0.3750 1 7.33375E-13 kpt; spin; max resid(k); each band:
7.33E-13 7.40E-14 9.66E-14 2.52E-13
-0.3750 0.1250 0.3750 1 1.90992E-13 kpt; spin; max resid(k); each band:
1.91E-13 1.14E-13 1.38E-13 7.55E-14
-0.1250 0.1250 0.3750 1 1.98516E-13 kpt; spin; max resid(k); each band:
1.99E-13 1.90E-13 1.39E-13 1.58E-13
0.1250 0.3750 0.3750 1 2.44132E-13 kpt; spin; max resid(k); each band:
2.44E-13 1.29E-13 1.52E-13 6.66E-14
0.3750 0.3750 0.3750 1 7.46625E-13 kpt; spin; max resid(k); each band:
3.99E-13 7.47E-13 1.70E-13 2.49E-13
-0.3750 0.3750 0.3750 1 2.17160E-13 kpt; spin; max resid(k); each band:
2.17E-13 8.64E-14 1.43E-13 6.22E-14
-0.1250 0.3750 0.3750 1 2.50420E-13 kpt; spin; max resid(k); each band:
2.50E-13 2.11E-13 1.61E-13 4.68E-14
0.1250 -0.3750 0.3750 1 2.25087E-13 kpt; spin; max resid(k); each band:
2.25E-13 1.20E-13 1.11E-13 1.35E-13
0.3750 -0.3750 0.3750 1 8.22412E-13 kpt; spin; max resid(k); each band:
7.81E-13 8.22E-13 9.02E-14 1.72E-13
-0.3750 -0.3750 0.3750 1 8.03711E-13 kpt; spin; max resid(k); each band:
6.68E-13 8.04E-13 7.89E-14 1.91E-13
-0.1250 -0.3750 0.3750 1 2.24799E-13 kpt; spin; max resid(k); each band:
2.25E-13 1.17E-13 1.12E-13 1.35E-13
0.1250 -0.1250 0.3750 1 9.82015E-13 kpt; spin; max resid(k); each band:
2.28E-13 9.82E-13 1.48E-13 1.73E-13
0.3750 -0.1250 0.3750 1 9.48968E-13 kpt; spin; max resid(k); each band:
8.22E-13 1.36E-13 9.49E-13 2.64E-13
-0.3750 -0.1250 0.3750 1 8.90698E-13 kpt; spin; max resid(k); each band:
1.96E-13 8.91E-13 1.35E-13 7.71E-14
-0.1250 -0.1250 0.3750 1 6.31466E-13 kpt; spin; max resid(k); each band:
6.31E-13 1.20E-13 1.08E-13 2.24E-13
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.94621849E+02 eigvalue= -1.58671057E+02 local= -5.65964175E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.09466191E+02 Hartree= 2.68350493E+01 xc= -1.73425434E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.25253974E+02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.04733095E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2047330945E+03 Ha. Also 2DEtotal= -0.557107082450E+04 eV
( non-var. 2DEtotal : -2.0473309532E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.2210726227005 -3.564E+00 7.215E-03 1.953E+02
ETOT 2 1.9244080755521 -2.967E-01 1.257E-03 1.218E+02
ETOT 3 1.3437689995778 -5.806E-01 2.612E-04 9.296E-01
ETOT 4 1.3396685625139 -4.100E-03 2.695E-06 2.213E-02
ETOT 5 1.3395823843291 -8.618E-05 4.985E-08 1.321E-04
ETOT 6 1.3395820293506 -3.550E-07 3.190E-10 7.782E-07
ETOT 7 1.3395820268006 -2.550E-09 1.757E-12 1.317E-08
ETOT 8 1.3395820267603 -4.036E-11 6.618E-13 4.802E-10
At SCF step 8 max residual= 6.62E-13 < tolwfr= 1.00E-12 =>converged.
-open ddk wf file :t65o_DS2_1WF7
-open ddk wf file :t65o_DS2_1WF8
-open ddk wf file :t65o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.144E-14; max= 66.180E-14
0.1250 0.1250 0.1250 1 6.61802E-13 kpt; spin; max resid(k); each band:
8.69E-14 3.02E-13 3.39E-13 6.62E-13
0.3750 0.1250 0.1250 1 3.87347E-13 kpt; spin; max resid(k); each band:
2.98E-13 3.50E-13 2.79E-13 3.87E-13
-0.3750 0.1250 0.1250 1 5.38619E-13 kpt; spin; max resid(k); each band:
2.61E-13 5.39E-13 2.79E-13 4.43E-13
-0.1250 0.1250 0.1250 1 5.28936E-13 kpt; spin; max resid(k); each band:
3.21E-13 5.29E-13 4.17E-13 3.66E-13
0.1250 0.3750 0.1250 1 3.04177E-13 kpt; spin; max resid(k); each band:
1.88E-13 2.65E-13 2.83E-13 3.04E-13
0.3750 0.3750 0.1250 1 3.64025E-13 kpt; spin; max resid(k); each band:
1.80E-13 2.04E-13 3.39E-13 3.64E-13
-0.3750 0.3750 0.1250 1 3.91791E-13 kpt; spin; max resid(k); each band:
3.03E-13 3.92E-13 2.96E-13 2.43E-13
-0.1250 0.3750 0.1250 1 3.79055E-13 kpt; spin; max resid(k); each band:
2.96E-13 3.79E-13 3.12E-13 3.14E-13
0.1250 -0.3750 0.1250 1 2.91806E-13 kpt; spin; max resid(k); each band:
2.02E-13 2.34E-13 2.76E-13 2.92E-13
0.3750 -0.3750 0.1250 1 3.61920E-13 kpt; spin; max resid(k); each band:
3.62E-13 2.57E-13 2.27E-13 2.72E-13
-0.3750 -0.3750 0.1250 1 3.70303E-13 kpt; spin; max resid(k); each band:
2.06E-13 2.12E-13 2.38E-13 3.70E-13
-0.1250 -0.3750 0.1250 1 3.63874E-13 kpt; spin; max resid(k); each band:
3.64E-13 3.24E-13 3.18E-13 3.61E-13
0.1250 -0.1250 0.1250 1 3.46737E-13 kpt; spin; max resid(k); each band:
2.28E-13 2.49E-13 3.24E-13 3.47E-13
0.3750 -0.1250 0.1250 1 3.84570E-13 kpt; spin; max resid(k); each band:
3.03E-13 3.83E-13 2.82E-13 3.85E-13
0.1250 0.3750 0.3750 1 3.48031E-13 kpt; spin; max resid(k); each band:
2.99E-13 2.37E-13 3.48E-13 2.85E-13
0.3750 0.3750 0.3750 1 5.22732E-13 kpt; spin; max resid(k); each band:
1.06E-13 1.59E-13 2.48E-13 5.23E-13
-0.3750 0.3750 0.3750 1 3.29285E-13 kpt; spin; max resid(k); each band:
3.29E-13 2.32E-13 2.98E-13 2.87E-13
-0.1250 0.3750 0.3750 1 4.30655E-13 kpt; spin; max resid(k); each band:
2.74E-13 4.31E-13 2.79E-13 2.82E-13
0.1250 -0.3750 0.3750 1 3.29680E-13 kpt; spin; max resid(k); each band:
3.30E-13 3.01E-13 2.41E-13 1.89E-13
0.3750 -0.3750 0.3750 1 2.96056E-13 kpt; spin; max resid(k); each band:
1.99E-13 1.82E-13 2.22E-13 2.96E-13
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.45759963E+00 eigvalue= -4.64791013E-01 local= -3.43267594E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.38231968E+00 Hartree= 1.08632110E+00 xc= -4.86890376E-01
kin1= -5.29050832E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.22544346E+00 enl1= -4.92232009E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.44550188E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -5.37094973E-01 fr.kin= 4.17615723E+00 fr.loc= 2.61961087E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 3.24102729E+00 fr.xc= -2.30295195E-01 Ewald= -3.20692684E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= -2.77394479E-01
Resulting in :
2DEtotal= 0.1339582027E+01 Ha. Also 2DEtotal= 0.364518807421E+02 eV
(2DErelax= -4.4455018781E+00 Ha. 2DEnonrelax= 5.7850839048E+00 Ha)
( non-var. 2DEtotal : 1.3395813520E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 60, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.3554096010713 -3.178E+00 5.149E-03 1.884E+02
ETOT 2 0.81884873794719 -5.366E-01 8.202E-04 2.110E+01
ETOT 3 0.74102469593117 -7.782E-02 7.386E-05 4.757E-01
ETOT 4 0.73892804012966 -2.097E-03 1.330E-06 5.250E-03
ETOT 5 0.73890678584858 -2.125E-05 1.837E-08 9.841E-04
ETOT 6 0.73890228310839 -4.503E-06 2.176E-09 9.855E-06
ETOT 7 0.73890225088744 -3.222E-08 3.086E-11 7.738E-07
ETOT 8 0.73890224802508 -2.862E-09 2.116E-12 1.200E-08
ETOT 9 0.73890224798678 -3.830E-11 9.713E-13 8.348E-11
At SCF step 9 max residual= 9.71E-13 < tolwfr= 1.00E-12 =>converged.
-open ddk wf file :t65o_DS2_1WF7
-open ddk wf file :t65o_DS2_1WF8
-open ddk wf file :t65o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.611E-14; max= 97.129E-14
0.1250 0.1250 0.1250 1 7.59417E-13 kpt; spin; max resid(k); each band:
7.58E-13 2.39E-13 1.37E-13 7.59E-13
0.3750 0.1250 0.1250 1 4.75459E-13 kpt; spin; max resid(k); each band:
2.67E-13 4.75E-13 2.23E-13 1.67E-13
-0.3750 0.1250 0.1250 1 4.82848E-13 kpt; spin; max resid(k); each band:
2.58E-13 4.83E-13 2.28E-13 1.94E-13
-0.1250 0.1250 0.1250 1 9.50725E-13 kpt; spin; max resid(k); each band:
9.51E-13 3.64E-13 2.76E-13 1.61E-13
0.1250 0.3750 0.1250 1 8.78824E-13 kpt; spin; max resid(k); each band:
8.79E-13 8.63E-13 1.97E-13 2.80E-13
0.3750 0.3750 0.1250 1 2.76641E-13 kpt; spin; max resid(k); each band:
2.13E-13 2.22E-13 1.76E-13 2.77E-13
-0.3750 0.3750 0.1250 1 3.69850E-13 kpt; spin; max resid(k); each band:
2.65E-13 3.70E-13 1.97E-13 1.78E-13
-0.1250 0.3750 0.1250 1 2.44981E-13 kpt; spin; max resid(k); each band:
2.45E-13 2.39E-13 2.27E-13 1.70E-13
0.1250 -0.3750 0.1250 1 9.50357E-13 kpt; spin; max resid(k); each band:
9.50E-13 8.94E-13 1.87E-13 2.63E-13
0.3750 -0.3750 0.1250 1 8.67863E-13 kpt; spin; max resid(k); each band:
3.14E-13 8.68E-13 2.95E-13 2.11E-13
-0.3750 -0.3750 0.1250 1 9.71288E-13 kpt; spin; max resid(k); each band:
2.67E-13 9.71E-13 1.85E-13 2.50E-13
-0.1250 -0.3750 0.1250 1 7.28789E-13 kpt; spin; max resid(k); each band:
2.49E-13 7.29E-13 2.87E-13 1.96E-13
0.1250 -0.1250 0.1250 1 8.43293E-13 kpt; spin; max resid(k); each band:
8.43E-13 1.84E-13 2.14E-13 4.44E-13
0.3750 -0.1250 0.1250 1 3.85019E-13 kpt; spin; max resid(k); each band:
2.89E-13 3.85E-13 1.84E-13 2.61E-13
0.1250 0.3750 0.3750 1 3.76252E-13 kpt; spin; max resid(k); each band:
2.08E-13 1.19E-13 3.76E-13 1.55E-13
0.3750 0.3750 0.3750 1 8.52986E-13 kpt; spin; max resid(k); each band:
8.53E-13 1.66E-13 1.59E-13 4.02E-13
-0.3750 0.3750 0.3750 1 3.66216E-13 kpt; spin; max resid(k); each band:
2.75E-13 2.39E-13 3.66E-13 1.53E-13
-0.1250 0.3750 0.3750 1 3.41298E-13 kpt; spin; max resid(k); each band:
2.25E-13 3.41E-13 2.02E-13 1.55E-13
0.1250 -0.3750 0.3750 1 2.41823E-13 kpt; spin; max resid(k); each band:
2.42E-13 2.34E-13 1.22E-13 2.37E-13
0.3750 -0.3750 0.3750 1 9.61808E-13 kpt; spin; max resid(k); each band:
2.06E-13 9.62E-13 1.82E-13 2.53E-13
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.37092120E+00 eigvalue= -3.54151172E-01 local= -1.53775639E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.84088199E+00 Hartree= 3.04943140E+00 xc= -4.77575184E-01
kin1= -3.24918146E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.56051039E-01 enl1= 7.88886003E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.79425655E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.01930994E-01 fr.kin= 2.08807862E+00 fr.loc= -8.81058571E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.37825865E-01 fr.xc= 0.00000000E+00 Ewald= 2.98638189E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.7389022480E+00 Ha. Also 2DEtotal= 0.201065527050E+02 eV
(2DErelax= -3.7942565512E+00 Ha. 2DEnonrelax= 4.5331587992E+00 Ha)
( non-var. 2DEtotal : 7.3890275444E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
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 -3.2069268404 0.0000000000
1 5 1 6 -0.0206205558 0.0000000000
2 5 1 5 0.2205449468 0.0000000000
2 5 1 6 -0.1347104365 0.0000000000
3 5 1 5 0.2205449468 0.0000000000
3 5 1 6 -0.1347104365 0.0000000000
1 6 1 5 -0.0206205558 0.0000000000
1 6 1 6 2.9863818936 0.0000000000
2 6 1 5 -0.1347104365 0.0000000000
2 6 1 6 0.1244001586 0.0000000000
3 6 1 5 -0.1347104365 0.0000000000
3 6 1 6 0.1244001586 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 0.7717552673 0.0000000000
1 1 1 6 -1.2470845515 0.0000000000
2 1 1 5 0.3234914665 0.0000000000
2 1 1 6 -7.6963645360 0.0000000000
3 1 1 5 0.3234914665 0.0000000000
3 1 1 6 -7.6963645360 0.0000000000
1 2 1 5 -0.7717552673 0.0000000000
1 2 1 6 1.2470845515 0.0000000000
2 2 1 5 -0.3234914665 0.0000000000
2 2 1 6 7.6963645360 0.0000000000
3 2 1 5 -0.3234914665 0.0000000000
3 2 1 6 7.6963645360 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 2.6196108671 0.0000000000
1 5 1 6 -0.1851519571 0.0000000000
2 5 1 5 -2.3345638571 0.0000000000
2 5 1 6 0.3149266420 0.0000000000
3 5 1 5 -2.3345638571 0.0000000000
3 5 1 6 0.3149266420 0.0000000000
1 6 1 5 -0.1851519571 0.0000000000
1 6 1 6 -0.8810585707 0.0000000000
2 6 1 5 0.3149266420 0.0000000000
2 6 1 6 -0.3957834627 0.0000000000
3 6 1 5 0.3149266420 0.0000000000
3 6 1 6 -0.3957834627 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 -1.0582075939 0.0000000000
1 1 1 6 1.2510399867 0.0000000000
2 1 1 5 -0.6115433806 0.0000000000
2 1 1 6 5.4725058817 0.0000000000
3 1 1 5 -0.6115433806 0.0000000000
3 1 1 6 5.4725058817 0.0000000000
1 2 1 5 0.7132681461 0.0000000000
1 2 1 6 -0.9395698421 0.0000000000
2 2 1 5 0.4420880389 0.0000000000
2 2 1 6 -3.8148028186 0.0000000000
3 2 1 5 0.4420880389 0.0000000000
3 2 1 6 -3.8148028186 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 3.2410272930 0.0000000000
1 5 1 6 -0.0341490955 0.0000000000
2 5 1 5 2.8651589437 0.0000000000
2 5 1 6 -0.0469978117 0.0000000000
3 5 1 5 2.8651589439 0.0000000000
3 5 1 6 -0.0469978117 0.0000000000
1 6 1 5 -0.0341490955 0.0000000000
1 6 1 6 0.2378258652 0.0000000000
2 6 1 5 -0.0469978122 0.0000000000
2 6 1 6 -0.0194469421 0.0000000000
3 6 1 5 -0.0469978126 0.0000000000
3 6 1 6 -0.0194469420 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 0.6410110938 0.0000000000
1 1 1 6 0.0798218839 0.0000000000
2 1 1 5 0.6267887164 0.0000000000
2 1 1 6 -0.6941791862 0.0000000000
3 1 1 5 0.6267887179 0.0000000000
3 1 1 6 -0.6941791862 0.0000000000
1 2 1 5 -0.1626160527 0.0000000000
1 2 1 6 -0.1530367887 0.0000000000
2 2 1 5 -0.3072283356 0.0000000000
2 2 1 6 0.7040986829 0.0000000000
3 2 1 5 -0.3072283321 0.0000000000
3 2 1 6 0.7040986832 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 -0.2302951955 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
2 5 1 5 -0.2302951955 0.0000000000
2 5 1 6 0.0000000000 0.0000000000
3 5 1 5 -0.2302951955 0.0000000000
3 5 1 6 0.0000000000 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 1 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
3 6 1 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 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 0.0000000000 0.0000000000
1 1 1 6 0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
3 1 1 5 0.0000000000 0.0000000000
3 1 1 6 0.0000000000 0.0000000000
1 2 1 5 0.0000000000 0.0000000000
1 2 1 6 0.0000000000 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 1 6 0.0000000000 0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 1 6 0.0000000000 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 4.1761572325 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
2 5 1 6 -0.0430742088 0.0000000000
3 5 1 5 0.0000000000 0.0000000000
3 5 1 6 -0.0430742088 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 1 6 2.0880786171 0.0000000000
2 6 1 5 -0.0430742092 0.0000000000
2 6 1 6 -0.0215371047 0.0000000000
3 6 1 5 -0.0430742095 0.0000000000
3 6 1 6 -0.0215371046 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 -0.5370949730 0.0000000000
1 5 1 6 0.0797315609 0.0000000000
2 5 1 5 0.4351639791 0.0000000000
2 5 1 6 -0.0950456058 0.0000000000
3 5 1 5 0.4351639791 0.0000000000
3 5 1 6 -0.0950456058 0.0000000000
1 6 1 5 0.0797315609 0.0000000000
1 6 1 6 0.1019309940 0.0000000000
2 6 1 5 -0.0950456058 0.0000000000
2 6 1 6 0.1349113862 0.0000000000
3 6 1 5 -0.0950456058 0.0000000000
3 6 1 6 0.1349113862 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 -0.2773944790 0.0000000000
1 5 1 6 0.0000000000 0.0000000000
2 5 1 5 -0.2773944790 0.0000000000
2 5 1 6 0.0000000000 0.0000000000
3 5 1 5 -0.2773944790 0.0000000000
3 5 1 6 0.0000000000 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 1 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
3 6 1 5 0.0000000000 0.0000000000
3 6 1 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 4 26.7612014808 -0.0000000000
1 1 1 5 0.0768724089 0.0000000000
1 1 1 6 0.2534241470 0.0000000000
2 1 1 4 -3.2265523669 -0.0000000000
2 1 1 5 0.1423348608 0.0000000000
2 1 1 6 5.1099204041 0.0000000000
3 1 1 4 -3.2265515998 -0.0000000000
3 1 1 5 0.1423348608 0.0000000000
3 1 1 6 5.1099204041 0.0000000000
1 2 1 4 29.1060082551 -0.0000000000
1 2 1 5 1.0643092090 0.0000000000
1 2 1 6 -0.0159689518 0.0000000000
2 2 1 4 -0.5816646464 -0.0000000000
2 2 1 5 0.6974306245 0.0000000000
2 2 1 6 -4.0617015332 0.0000000000
3 2 1 4 -0.5816709851 -0.0000000000
3 2 1 5 0.6974306245 0.0000000000
3 2 1 6 -4.0617015332 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
1 4 1 6 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
2 4 1 6 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
3 4 1 6 0.0000000000 0.0000000000
1 5 1 4 0.0000000000 0.0000000000
1 5 1 5 0.6609116503 0.0000000000
1 5 1 6 0.0994125186 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 1.7213999972 0.0000000000
2 5 1 6 0.0178312720 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 1.7213999972 0.0000000000
3 5 1 6 0.0178312720 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 1 5 0.0401326116 0.0000000000
1 6 1 6 -2.5641083165 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 1 5 -0.0645206128 0.0000000000
2 6 1 6 0.0813241689 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 1 5 -0.0645206128 0.0000000000
3 6 1 6 0.0813241689 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 4 -31.1562655064 0.2506934714
1 1 1 5 0.0082552521 0.0000000000
1 1 1 6 0.1669715486 0.0000000000
2 1 1 4 4.3922861222 -0.5346528295
2 1 1 5 0.0378233443 0.0000000000
2 1 1 6 -2.2599953757 0.0000000000
3 1 1 4 4.3922856411 -1.9375102427
3 1 1 5 0.0378233443 0.0000000000
3 1 1 6 -2.2599953757 0.0000000000
1 2 1 4 -76.2399592252 -0.4893752986
1 2 1 5 -1.2828935700 0.0000000000
1 2 1 6 -0.6426871581 0.0000000000
2 2 1 4 2.0992141708 -1.1789892887
2 2 1 5 -1.0276909159 0.0000000000
2 2 1 6 -0.4558320561 0.0000000000
3 2 1 4 2.0992166563 -1.2428181844
3 2 1 5 -1.0276909159 0.0000000000
3 2 1 6 -0.4558320561 0.0000000000
1 4 1 4 -204.7330953235 0.0552233523
1 4 1 5 -0.6690467600 0.0000000000
1 4 1 6 2.1561506913 0.0000000000
2 4 1 4 81.3180420634 -0.0302196025
2 4 1 5 0.1473995040 0.0000000000
2 4 1 6 -2.1879287354 0.0000000000
3 4 1 4 81.3180336688 -4.6204855789
3 4 1 5 0.1473995040 0.0000000000
3 4 1 6 -2.1879287354 0.0000000000
1 5 1 4 0.0000000000 0.0000000000
1 5 1 5 -5.1064142032 0.0000000000
1 5 1 6 -0.0105015564 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 -2.0009572679 0.0000000000
2 5 1 6 -0.1450855854 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 -2.0009572679 0.0000000000
3 5 1 6 -0.1450855854 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 1 5 0.0487784181 0.0000000000
1 6 1 6 -1.2301477282 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 1 5 -0.0627340929 0.0000000000
2 6 1 6 0.0015005089 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 1 5 -0.0627340929 0.0000000000
3 6 1 6 0.0015005089 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 4 -4.3950640256 0.0000000000
1 1 2 4 1.1657338506 0.0000000000
1 1 3 4 1.1657338506 0.0000000000
1 1 1 5 0.4396864282 0.0000000000
1 1 1 6 0.5041730149 0.0000000000
2 1 1 4 1.1657338506 0.0000000000
2 1 2 4 -4.3950640256 0.0000000000
2 1 3 4 1.1657338506 0.0000000000
2 1 1 5 0.5188950075 0.0000000000
2 1 1 6 -0.0681128121 0.0000000000
3 1 1 4 1.1657338506 0.0000000000
3 1 2 4 1.1657338506 0.0000000000
3 1 3 4 -4.3950640256 0.0000000000
3 1 1 5 0.5188950090 0.0000000000
3 1 1 6 -0.0681128121 0.0000000000
1 2 1 4 -47.1339509701 0.0000000000
1 2 2 4 1.5175482400 0.0000000000
1 2 3 4 1.5175482400 0.0000000000
1 2 1 5 -0.4396875349 0.0000000000
1 2 1 6 -0.5041781893 0.0000000000
2 2 1 4 1.5175482400 0.0000000000
2 2 2 4 -47.1339509701 0.0000000000
2 2 3 4 1.5175482400 0.0000000000
2 2 1 5 -0.5188920547 0.0000000000
2 2 1 6 0.0681268110 0.0000000000
3 2 1 4 1.5175482400 0.0000000000
3 2 2 4 1.5175482400 0.0000000000
3 2 3 4 -47.1339509701 0.0000000000
3 2 1 5 -0.5188920512 0.0000000000
3 2 1 6 0.0681268113 0.0000000000
1 4 1 1 -4.3950640256 0.0000000000
1 4 2 1 1.1657338506 0.0000000000
1 4 3 1 1.1657338506 0.0000000000
1 4 1 2 -47.1339509701 0.0000000000
1 4 2 2 1.5175482400 0.0000000000
1 4 3 2 1.5175482400 0.0000000000
1 4 1 4 -204.7330953235 0.0000000000
1 4 2 4 81.3180364670 0.0000000000
1 4 3 4 81.3180364670 0.0000000000
1 4 1 5 -0.6690467600 0.0000000000
1 4 1 6 2.1561506913 0.0000000000
2 4 1 1 1.1657338506 0.0000000000
2 4 2 1 -4.3950640256 0.0000000000
2 4 3 1 1.1657338506 0.0000000000
2 4 1 2 1.5175482400 0.0000000000
2 4 2 2 -47.1339509701 0.0000000000
2 4 3 2 1.5175482400 0.0000000000
2 4 1 4 81.3180364670 0.0000000000
2 4 2 4 -204.7330953235 0.0000000000
2 4 3 4 81.3180364670 0.0000000000
2 4 1 5 0.1473995040 0.0000000000
2 4 1 6 -2.1879287354 0.0000000000
3 4 1 1 1.1657338506 0.0000000000
3 4 2 1 1.1657338506 0.0000000000
3 4 3 1 -4.3950640256 0.0000000000
3 4 1 2 1.5175482400 0.0000000000
3 4 2 2 1.5175482400 0.0000000000
3 4 3 2 -47.1339509701 0.0000000000
3 4 1 4 81.3180364670 0.0000000000
3 4 2 4 81.3180364670 0.0000000000
3 4 3 4 -204.7330953235 0.0000000000
3 4 1 5 0.1473995040 0.0000000000
3 4 1 6 -2.1879287354 0.0000000000
1 5 1 5 1.3395813520 0.0000000000
1 5 1 6 -0.0712790853 0.0000000000
2 5 1 5 0.3990570673 0.0000000000
2 5 1 6 -0.1321557343 0.0000000000
3 5 1 5 0.3990570675 0.0000000000
3 5 1 6 -0.1321557343 0.0000000000
1 6 1 5 -0.0712790177 0.0000000000
1 6 1 6 0.7389027544 0.0000000000
2 6 1 5 -0.1321561275 0.0000000000
2 6 1 6 -0.0946312870 0.0000000000
3 6 1 5 -0.1321561282 0.0000000000
3 6 1 6 -0.0946312867 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 8.1194953981 -0.0000000000
1 4 2 4 -0.5675373755 -0.0000000000
1 4 3 4 -0.5675373755 -0.0000000000
2 4 1 4 -0.5675373755 -0.0000000000
2 4 2 4 8.1194953981 -0.0000000000
2 4 3 4 -0.5675373755 -0.0000000000
3 4 1 4 -0.5675373755 -0.0000000000
3 4 2 4 -0.5675373755 -0.0000000000
3 4 3 4 8.1194953981 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 2.3005038351 0.0000000000
2 1 1 4 0.1855323047 0.0000000000
3 1 1 4 0.1855323047 0.0000000000
1 2 1 4 -2.5016012843 0.0000000000
2 2 1 4 0.2415253038 0.0000000000
3 2 1 4 0.2415253038 0.0000000000
1 1 2 4 0.1855323047 0.0000000000
2 1 2 4 2.3005038351 0.0000000000
3 1 2 4 0.1855323047 0.0000000000
1 2 2 4 0.2415253038 0.0000000000
2 2 2 4 -2.5016012843 0.0000000000
3 2 2 4 0.2415253038 0.0000000000
1 1 3 4 0.1855323047 0.0000000000
2 1 3 4 0.1855323047 0.0000000000
3 1 3 4 2.3005038351 0.0000000000
1 2 3 4 0.2415253038 0.0000000000
2 2 3 4 0.2415253038 0.0000000000
3 2 3 4 -2.5016012843 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 0.0042640233 0.0000000000
1 5 1 6 -0.0002268886 0.0000000000
2 5 1 5 0.0012702391 0.0000000000
2 5 1 6 -0.0004206651 0.0000000000
3 5 1 5 0.0012702391 0.0000000000
3 5 1 6 -0.0004206651 0.0000000000
1 6 1 5 -0.0002268883 0.0000000000
1 6 1 6 0.0023520024 0.0000000000
2 6 1 5 -0.0004206664 0.0000000000
2 6 1 6 -0.0003012210 0.0000000000
3 6 1 5 -0.0004206664 0.0000000000
3 6 1 6 -0.0003012210 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 -0.0518312697 0.0000000000
1 1 1 6 0.0637293633 0.0000000000
2 1 1 5 -0.0364513572 0.0000000000
2 1 1 6 -0.0473959598 0.0000000000
3 1 1 5 -0.0364513573 0.0000000000
3 1 1 6 -0.0473959598 0.0000000000
1 2 1 5 0.0518312697 0.0000000000
1 2 1 6 -0.0637293633 0.0000000000
2 2 1 5 0.0364513572 0.0000000000
2 2 1 6 0.0473959598 0.0000000000
3 2 1 5 0.0364513573 0.0000000000
3 2 1 6 0.0473959598 0.0000000000
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
(from strain response)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 5 0.0006714952 0.0000000000
1 4 1 6 -0.0119958375 0.0000000000
2 4 1 5 -0.0014586316 0.0000000000
2 4 1 6 -0.0006620361 0.0000000000
3 4 1 5 -0.0014586316 0.0000000000
3 4 1 6 -0.0006620361 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr
amu 2.69815390E+01 3.09737620E+01
asr 0
chneut 0
diemac1 6.00000000E+00
diemac2 6.00000000E+00
diemac3 1.00000000E+00
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 8.50000000E-01
ecut 4.00000000E+00 Hartree
etotal1 -8.6314873307E+00
etotal2 -8.6555977915E+00
etotal3 7.3890224799E-01
fcart1 1.8705624258E-03 1.8705624258E-03 1.8705624258E-03
-1.8705624258E-03 -1.8705624258E-03 -1.8705624258E-03
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk1 0
getddk2 0
getddk3 2
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.91327994E+01
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 16 16 16
nkpt1 10
nkpt2 32
nkpt3 32
nstep 60
nsym 6
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 5.0000000000E-02 5.5000000000E-01 5.5000000000E-01
5.5000000000E-01 5.0000000000E-02 5.5000000000E-01
5.5000000000E-01 5.5000000000E-01 5.0000000000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
strten1 6.5368100929E-04 6.5368100929E-04 6.5368100929E-04
1.6872453586E-04 1.6872453586E-04 1.6872453586E-04
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0
tolwfr 1.00000000E-12
typat 1 2
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5670260089E+00 1.5670260089E+00 1.5670260089E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.9612500000E+00 2.9612500000E+00 2.9612500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 15.00000
================================================================================
- 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= 2.4 wall= 4.5
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Calculation completed.
.Delivered 10 WARNINGs and 21 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 4.5
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