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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t37/t37.abi
- output file -> t37.abo
- root for input files -> t37i
- root for output files -> t37o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 15 nfft = 512 nkpt = 2
================================================================================
P This job should need less than 0.860 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 15 nfft = 512 nkpt = 32
================================================================================
P This job should need less than 0.848 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 22 nfft = 512 nkpt = 32
================================================================================
P This job should need less than 0.866 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 8 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 22
nfft = 512 nkpt = 32
================================================================================
P This job should need less than 0.991 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 198 blocks of mpw integer numbers, for 0.017 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.141 Mbytes.
P 28 blocks of nfft real(dp) numbers, for 0.109 Mbytes.
P Additional integer numbers, for 0.003 Mbytes.
P Additional real(dp) numbers, for 0.483 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 0.944 Mbytes.
P Main chain + nonlop.f + opernl.f 0.991 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 8 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 22 nfft = 512 nkpt = 32
================================================================================
P This job should need less than 0.866 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 8 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 22
nfft = 512 nkpt = 32
================================================================================
P This job should need less than 0.991 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 198 blocks of mpw integer numbers, for 0.017 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.141 Mbytes.
P 28 blocks of nfft real(dp) numbers, for 0.109 Mbytes.
P Additional integer numbers, for 0.003 Mbytes.
P Additional real(dp) numbers, for 0.483 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 0.944 Mbytes.
P Main chain + nonlop.f + opernl.f 0.991 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.006 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 7.7427634300E+00 7.7427634300E+00 7.7427634300E+00 Bohr
amu 2.43000000E+01 1.60000000E+01
asr 0
chneut 0
diemac1 1.00000000E+06
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 2.00000000E+00
diemac5 1.00000000E+06
diemac6 2.00000000E+00
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 1.00000000E+00
diemix4 9.00000000E-01
diemix5 1.00000000E+00
diemix6 9.00000000E-01
ecut 2.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 1
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 0
getwfk6 2
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 3
getwfq5 3
getwfq6 5
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 -2
iscf6 7
istwfk5 0 0 1 1 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 1
0 0 0 0 0 0 0 1 0 0
0 0
jdtset 1 2 3 4 5 6
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt6 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kptopt 0
P mkmem1 2
P mkmem2 32
P mkmem3 32
P mkmem4 32
P mkmem5 32
P mkmem6 32
P mkqmem1 2
P mkqmem2 32
P mkqmem3 32
P mkqmem4 32
P mkqmem5 32
P mkqmem6 32
P mk1mem1 2
P mk1mem2 32
P mk1mem3 32
P mk1mem4 32
P mk1mem5 32
P mk1mem6 32
natom 2
nband1 4
nband2 4
nband3 4
nband4 4
nband5 4
nband6 4
ndtset 6
ngfft 8 8 8
nkpt1 2
nkpt2 32
nkpt3 32
nkpt4 32
nkpt5 32
nkpt6 32
nloc_alg 3
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nstep 40
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000
occ6 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 1
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 1
prtvol1 0
prtvol2 0
prtvol3 0
prtvol4 10
prtvol5 0
prtvol6 10
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 5.00000000E-01 4.98000000E-01
qpt4 2.50000000E-01 5.00000000E-01 4.98000000E-01
qpt5 2.50000000E-01 5.00000000E-01 5.00000000E-01
qpt6 2.50000000E-01 5.00000000E-01 5.00000000E-01
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1
0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0
0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1
0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0
0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1
0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0
-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0
0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1
0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1
-1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1
0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0
0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0
1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 1.00000000E-08
tolwfr5 1.00000000E-22
tolwfr6 1.00000000E-08
typat 1 2
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk4 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
wtk5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk6 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
2.0486469693E+00 2.0486469693E+00 2.0486469693E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8713817150E+00 3.8713817150E+00 3.8713817150E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 12.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 2.0, 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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.29524
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= 2.634073 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/12mg.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/12mg.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
- 12.00000 2.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6518120
cc1 = -2.8642970; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5564780; h11s= 2.9709570; h22s= 1.3299410; h33s= 0.0000000
rrp = 0.6775690; h11p= 1.0498810; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0051520; k22p= 0.0000000; 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= -7.15372539
--- l ekb(1:nproj) -->
0 0.721843 1.905447
1 1.063023
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/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; 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= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
-5.67068048E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 15.000 15.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -12.616960494789 -1.262E+01 1.005E-04 7.519E+01
ETOT 2 -12.953451070219 -3.365E-01 9.125E-06 1.545E+00
ETOT 3 -12.958961590950 -5.511E-03 1.469E-04 1.028E-02
ETOT 4 -12.958987148152 -2.556E-05 1.093E-07 1.162E-04
ETOT 5 -12.958987635596 -4.874E-07 9.337E-09 2.710E-06
ETOT 6 -12.958987644267 -8.671E-09 2.309E-10 3.323E-10
ETOT 7 -12.958987644268 -1.005E-12 2.149E-15 1.162E-11
ETOT 8 -12.958987644268 -2.842E-14 7.158E-16 6.191E-16
ETOT 9 -12.958987644268 -5.329E-15 4.181E-20 5.125E-18
ETOT 10 -12.958987644268 7.105E-15 2.747E-22 7.252E-22
ETOT 11 -12.958987644268 1.776E-15 6.500E-23 1.010E-23
At SCF step 11 max residual= 6.50E-23 < tolwfr= 1.00E-22 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06300677E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.06300677E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.06300677E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8713817, 3.8713817, ]
- [ 3.8713817, 0.0000000, 3.8713817, ]
- [ 3.8713817, 3.8713817, 0.0000000, ]
lattice_lengths: [ 5.47496, 5.47496, 5.47496, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1604541E+02
convergence: {deltae: 1.776E-15, res2: 1.010E-23, residm: 6.500E-23, diffor: null, }
etotal : -1.29589876E+01
entropy : 0.00000000E+00
fermie : 5.22249822E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.06300677E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.06300677E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.06300677E-02, ]
pressure_GPa: -3.1275E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92072501
2 2.00000 4.35649920
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.072E-24; max= 64.996E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.04864696933007 2.04864696933007 2.04864696933007
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.742763430000 7.742763430000 7.742763430000 bohr
= 4.097293938660 4.097293938660 4.097293938660 angstroms
prteigrs : about to open file t37o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.52225 Average Vxc (hartree)= -0.43765
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.52238511974778E+00
hartree : 7.95672307615016E-01
xc : -3.08072171022065E+00
Ewald energy : -1.35318658574133E+01
psp_core : -4.88660458759354E-01
local_psp : -4.12148169794642E+00
non_local_psp : 1.94568465270846E+00
total_energy : -1.29589876442684E+01
total_energy_eV : -3.52631987225186E+02
band_energy : 9.11732767085112E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.06300677E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.06300677E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.06300677E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1275E+02 GPa]
- sigma(1 1)= 3.12747338E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.12747338E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.12747338E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.29524
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= 2.634073 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t37o_DS1_WFK
================================================================================
prteigrs : about to open file t37o_DS2_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
4.48E-25 3.65E-25 2.60E-23 6.51E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 2 ( -0.25000 -0.25000 -0.25000), residuals and eigenvalues=
2.43E-23 1.27E-23 4.60E-23 9.72E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 3 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
5.90E-23 3.13E-23 7.03E-23 3.42E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 4 ( -0.25000 0.00000 0.00000), residuals and eigenvalues=
3.51E-23 1.89E-23 6.98E-23 5.99E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 5 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
5.86E-23 2.59E-23 4.69E-23 8.54E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 6 ( 0.00000 -0.25000 0.00000), residuals and eigenvalues=
6.80E-23 2.24E-23 2.23E-23 2.20E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 7 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
2.67E-23 2.44E-23 6.39E-23 8.10E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 8 ( 0.00000 0.00000 -0.25000), residuals and eigenvalues=
3.61E-23 2.10E-23 4.87E-23 9.80E-23
-7.5956E-01 3.6417E-01 5.2225E-01 5.2225E-01
Non-SCF case, kpt 9 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
2.60E-23 4.14E-23 3.16E-23 8.64E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 10 ( -0.25000 -0.25000 0.25000), residuals and eigenvalues=
1.61E-23 2.20E-23 3.09E-23 6.95E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 11 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
5.28E-23 5.01E-23 6.12E-23 6.05E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 12 ( -0.25000 -0.50000 0.00000), residuals and eigenvalues=
6.27E-23 6.95E-23 6.18E-23 7.73E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 13 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
6.45E-23 5.94E-23 5.10E-23 5.89E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 14 ( -0.50000 -0.25000 0.00000), residuals and eigenvalues=
3.98E-23 1.85E-23 4.51E-23 1.96E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 15 ( 0.50000 0.50000 0.25000), residuals and eigenvalues=
5.59E-24 1.96E-24 1.26E-23 2.52E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 16 ( -0.50000 -0.50000 -0.25000), residuals and eigenvalues=
3.03E-23 4.29E-23 1.85E-23 6.45E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 17 ( 0.25000 -0.25000 0.25000), residuals and eigenvalues=
3.41E-23 2.63E-23 4.82E-23 7.27E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 18 ( -0.25000 0.25000 -0.25000), residuals and eigenvalues=
5.38E-23 6.52E-23 4.95E-23 1.57E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 19 ( 0.25000 0.00000 0.50000), residuals and eigenvalues=
3.44E-23 5.22E-23 4.53E-23 8.57E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 20 ( -0.25000 0.00000 -0.50000), residuals and eigenvalues=
4.92E-23 7.37E-23 5.07E-23 9.83E-24
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 21 ( 0.50000 0.25000 0.50000), residuals and eigenvalues=
7.06E-23 1.43E-23 4.05E-23 1.11E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 22 ( -0.50000 -0.25000 -0.50000), residuals and eigenvalues=
2.11E-23 3.09E-23 2.87E-23 3.77E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 23 ( 0.50000 0.00000 0.25000), residuals and eigenvalues=
3.12E-23 1.92E-23 4.10E-23 2.16E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 24 ( -0.50000 0.00000 -0.25000), residuals and eigenvalues=
4.61E-23 4.06E-23 4.64E-23 4.41E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 25 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
7.11E-23 7.32E-23 9.05E-23 4.25E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 26 ( 0.25000 -0.25000 -0.25000), residuals and eigenvalues=
6.13E-23 5.38E-23 8.99E-23 2.57E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 27 ( 0.25000 0.50000 0.50000), residuals and eigenvalues=
5.39E-23 6.69E-23 7.58E-23 4.53E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 28 ( -0.25000 -0.50000 -0.50000), residuals and eigenvalues=
7.86E-23 2.21E-23 8.18E-23 8.46E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 29 ( 0.00000 0.25000 0.50000), residuals and eigenvalues=
4.39E-23 6.61E-23 3.50E-23 9.23E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 30 ( 0.00000 -0.25000 -0.50000), residuals and eigenvalues=
1.92E-23 2.52E-23 2.90E-23 5.31E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 31 ( 0.00000 0.50000 0.25000), residuals and eigenvalues=
2.91E-23 2.37E-23 4.09E-23 2.99E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
Non-SCF case, kpt 32 ( 0.00000 -0.50000 -0.25000), residuals and eigenvalues=
3.89E-23 4.31E-23 4.15E-23 4.67E-23
-7.0938E-01 2.6639E-01 3.9951E-01 4.3494E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8713817, 3.8713817, ]
- [ 3.8713817, 0.0000000, 3.8713817, ]
- [ 3.8713817, 3.8713817, 0.0000000, ]
lattice_lengths: [ 5.47496, 5.47496, 5.47496, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1604541E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.799E-23, diffor: 0.000E+00, }
etotal : -1.29589876E+01
entropy : 0.00000000E+00
fermie : 5.22249822E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92072501
2 2.00000 4.35649920
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.047E-24; max= 97.993E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.04864696933007 2.04864696933007 2.04864696933007
length scales= 7.742763430000 7.742763430000 7.742763430000 bohr
= 4.097293938660 4.097293938660 4.097293938660 angstroms
prteigrs : about to open file t37o_DS2_EIG
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 2, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 4, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.0000 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 8, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.75956 0.36417 0.52225 0.52225
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 10, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 12, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.5000 0.0000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 13, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 14, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.2500 0.0000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 16, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.5000 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 18, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 20, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 -0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 21, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 22, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.2500 -0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 24, nband= 4, wtk= 1.00000, kpt= -0.5000 0.0000 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 25, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 26, nband= 4, wtk= 1.00000, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 28, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.5000 -0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 29, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 30, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2500 -0.5000 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 31, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.5000 -0.2500 (reduced coord)
-0.70938 0.26639 0.39951 0.43494
================================================================================
== 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: 22, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.29524
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= 2.634073 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t37o_DS2_WFK
================================================================================
prteigrs : about to open file t37o_DS3_EIG
Non-SCF case, kpt 1 ( 0.50000 0.75000 0.74800), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 2 ( 0.00000 0.25000 0.24800), residuals and eigenvalues=
8.42E-23 3.75E-23 2.35E-23 1.94E-24
-7.2503E-01 3.6585E-01 4.8960E-01 4.8961E-01
Non-SCF case, kpt 3 ( 0.50000 0.50000 0.49800), residuals and eigenvalues=
3.86E-23 7.38E-23 6.03E-23 3.09E-25
-6.9962E-01 2.2993E-01 4.7319E-01 4.7320E-01
Non-SCF case, kpt 4 ( 0.00000 0.50000 0.49800), residuals and eigenvalues=
6.09E-24 3.15E-24 1.43E-23 2.11E-23
-8.3890E-01 1.6139E-01 3.6971E-01 3.6972E-01
Non-SCF case, kpt 5 ( 0.25000 0.75000 0.49800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.50E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 6 ( 0.25000 0.25000 0.49800), residuals and eigenvalues=
9.22E-23 2.59E-23 6.05E-23 3.36E-23
-7.0098E-01 2.7946E-01 3.9060E-01 5.0833E-01
Non-SCF case, kpt 7 ( 0.25000 0.50000 0.74800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.51E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 8 ( 0.25000 0.50000 0.24800), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 9 ( 0.50000 0.75000 0.24800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.51E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 10 ( 0.00000 0.25000 0.74800), residuals and eigenvalues=
8.50E-23 1.59E-25 1.17E-23 3.87E-24
-7.0053E-01 2.7911E-01 3.8894E-01 5.0754E-01
Non-SCF case, kpt 11 ( 0.50000 1.00000 0.49800), residuals and eigenvalues=
6.09E-24 3.15E-24 1.43E-23 1.45E-23
-8.3890E-01 1.6139E-01 3.6971E-01 3.6972E-01
Non-SCF case, kpt 12 ( 0.00000 0.00000 0.49800), residuals and eigenvalues=
6.81E-23 2.96E-25 3.04E-24 3.82E-24
-6.9962E-01 2.2993E-01 4.7320E-01 4.7320E-01
Non-SCF case, kpt 13 ( 0.75000 0.75000 0.49800), residuals and eigenvalues=
8.50E-23 1.59E-25 1.17E-23 1.19E-23
-7.0053E-01 2.7911E-01 3.8894E-01 5.0754E-01
Non-SCF case, kpt 14 ( -0.25000 0.25000 0.49800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.50E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 15 ( 0.75000 1.00000 0.74800), residuals and eigenvalues=
2.32E-23 3.22E-23 6.25E-24 1.64E-23
-7.2460E-01 3.6462E-01 4.8906E-01 4.8907E-01
Non-SCF case, kpt 16 ( -0.25000 0.00000 0.24800), residuals and eigenvalues=
7.47E-23 1.52E-23 4.03E-23 2.90E-23
-7.0098E-01 2.7946E-01 3.9060E-01 5.0833E-01
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.74800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.50E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 18 ( 0.00000 0.75000 0.24800), residuals and eigenvalues=
9.22E-23 2.59E-23 6.06E-23 3.36E-23
-7.0098E-01 2.7946E-01 3.9060E-01 5.0833E-01
Non-SCF case, kpt 19 ( 0.50000 0.50000 0.99800), residuals and eigenvalues=
6.09E-24 3.15E-24 1.43E-23 2.11E-23
-8.3890E-01 1.6139E-01 3.6971E-01 3.6972E-01
Non-SCF case, kpt 20 ( 0.00000 0.50000 -0.00200), residuals and eigenvalues=
3.86E-23 7.38E-23 6.03E-23 3.49E-24
-6.9962E-01 2.2993E-01 4.7319E-01 4.7320E-01
Non-SCF case, kpt 21 ( 0.75000 0.75000 0.99800), residuals and eigenvalues=
8.41E-23 3.75E-23 2.35E-23 1.99E-24
-7.2503E-01 3.6585E-01 4.8960E-01 4.8961E-01
Non-SCF case, kpt 22 ( -0.25000 0.25000 -0.00200), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 23 ( 0.75000 0.50000 0.74800), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 24 ( -0.25000 0.50000 0.24800), residuals and eigenvalues=
1.50E-23 4.69E-24 3.34E-24 1.51E-24
-7.2236E-01 2.8903E-01 2.8985E-01 4.2260E-01
Non-SCF case, kpt 25 ( 0.00000 0.75000 0.74800), residuals and eigenvalues=
2.32E-23 3.22E-23 6.25E-24 1.03E-23
-7.2460E-01 3.6462E-01 4.8906E-01 4.8907E-01
Non-SCF case, kpt 26 ( 0.50000 0.25000 0.24800), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 27 ( 0.50000 1.00000 0.99800), residuals and eigenvalues=
3.86E-23 7.38E-23 6.03E-23 3.16E-24
-6.9962E-01 2.2993E-01 4.7319E-01 4.7320E-01
Non-SCF case, kpt 28 ( 0.00000 0.00000 -0.00200), residuals and eigenvalues=
1.42E-23 3.44E-23 3.11E-23 4.13E-23
-7.8643E-01 5.4973E-01 5.4993E-01 5.4993E-01
Non-SCF case, kpt 29 ( 0.25000 0.75000 0.99800), residuals and eigenvalues=
3.28E-23 9.08E-23 5.51E-23 3.61E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0792E-01
Non-SCF case, kpt 30 ( 0.25000 0.25000 -0.00200), residuals and eigenvalues=
2.32E-23 3.22E-23 6.25E-24 1.98E-23
-7.2460E-01 3.6462E-01 4.8906E-01 4.8907E-01
Non-SCF case, kpt 31 ( 0.25000 1.00000 0.74800), residuals and eigenvalues=
8.50E-23 1.59E-25 1.17E-23 1.61E-23
-7.0053E-01 2.7911E-01 3.8894E-01 5.0754E-01
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.24800), residuals and eigenvalues=
1.09E-23 3.63E-23 5.80E-23 8.74E-23
-7.2503E-01 3.6585E-01 4.8960E-01 4.8961E-01
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8713817, 3.8713817, ]
- [ 3.8713817, 0.0000000, 3.8713817, ]
- [ 3.8713817, 3.8713817, 0.0000000, ]
lattice_lengths: [ 5.47496, 5.47496, 5.47496, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1604541E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.221E-23, diffor: 0.000E+00, }
etotal : -1.29589876E+01
entropy : 0.00000000E+00
fermie : 5.22249822E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92072501
2 2.00000 4.35649920
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.535E-24; max= 92.208E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.04864696933007 2.04864696933007 2.04864696933007
length scales= 7.742763430000 7.742763430000 7.742763430000 bohr
= 4.097293938660 4.097293938660 4.097293938660 angstroms
prteigrs : about to open file t37o_DS3_EIG
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 0.7480 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 2, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.2480 (reduced coord)
-0.72503 0.36585 0.48960 0.48961
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.4980 (reduced coord)
-0.69962 0.22993 0.47319 0.47320
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.4980 (reduced coord)
-0.83890 0.16139 0.36971 0.36972
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 0.4980 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.4980 (reduced coord)
-0.70098 0.27946 0.39060 0.50833
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.7480 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 8, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.2480 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 0.2480 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 10, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.7480 (reduced coord)
-0.70053 0.27911 0.38894 0.50754
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.5000 1.0000 0.4980 (reduced coord)
-0.83890 0.16139 0.36971 0.36972
kpt# 12, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.4980 (reduced coord)
-0.69962 0.22993 0.47320 0.47320
kpt# 13, nband= 4, wtk= 1.00000, kpt= 0.7500 0.7500 0.4980 (reduced coord)
-0.70053 0.27911 0.38894 0.50754
kpt# 14, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.4980 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.7500 1.0000 0.7480 (reduced coord)
-0.72460 0.36462 0.48906 0.48907
kpt# 16, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.2480 (reduced coord)
-0.70098 0.27946 0.39060 0.50833
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.7480 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 18, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 0.2480 (reduced coord)
-0.70098 0.27946 0.39060 0.50833
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.9980 (reduced coord)
-0.83890 0.16139 0.36971 0.36972
kpt# 20, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 -0.0020 (reduced coord)
-0.69962 0.22993 0.47319 0.47320
kpt# 21, nband= 4, wtk= 1.00000, kpt= 0.7500 0.7500 0.9980 (reduced coord)
-0.72503 0.36585 0.48960 0.48961
kpt# 22, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 -0.0020 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.7500 0.5000 0.7480 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 24, nband= 4, wtk= 1.00000, kpt= -0.2500 0.5000 0.2480 (reduced coord)
-0.72236 0.28903 0.28985 0.42260
kpt# 25, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 0.7480 (reduced coord)
-0.72460 0.36462 0.48906 0.48907
kpt# 26, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.2480 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.5000 1.0000 0.9980 (reduced coord)
-0.69962 0.22993 0.47319 0.47320
kpt# 28, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.0020 (reduced coord)
-0.78643 0.54973 0.54993 0.54993
kpt# 29, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 0.9980 (reduced coord)
-0.70075 0.27928 0.38977 0.50792
kpt# 30, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 -0.0020 (reduced coord)
-0.72460 0.36462 0.48906 0.48907
kpt# 31, nband= 4, wtk= 1.00000, kpt= 0.2500 1.0000 0.7480 (reduced coord)
-0.70053 0.27911 0.38894 0.50754
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.2480 (reduced coord)
-0.72503 0.36585 0.48960 0.48961
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 3.
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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.2500 0.5000 0.4980 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01589
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 13.146394805495 -5.295E+00 7.577E-03 2.642E+02
ETOT 2 11.681871726169 -1.465E+00 2.004E-03 2.571E+01
ETOT 3 11.447587327262 -2.343E-01 2.667E-04 1.891E+00
ETOT 4 11.437193253468 -1.039E-02 1.325E-05 2.383E-01
ETOT 5 11.435227773042 -1.965E-03 9.959E-07 3.585E-05
ETOT 6 11.435227542474 -2.306E-07 9.940E-09 5.325E-07
At SCF step 6 max residual= 9.94E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.499E-10; max= 99.403E-10
0.2500 0.2500 0.2500 1 4.84743E-09 kpt; spin; max resid(k); each band:
2.77E-09 4.85E-09 1.88E-09 2.10E-09
-0.2500 -0.2500 -0.2500 1 9.94026E-09 kpt; spin; max resid(k); each band:
7.73E-09 4.49E-10 6.79E-09 9.94E-09
0.2500 0.0000 0.0000 1 8.43545E-09 kpt; spin; max resid(k); each band:
4.49E-09 7.82E-09 7.73E-09 8.44E-09
-0.2500 0.0000 0.0000 1 8.82778E-09 kpt; spin; max resid(k); each band:
2.51E-10 6.20E-10 8.83E-09 8.70E-09
0.0000 0.2500 0.0000 1 7.46739E-09 kpt; spin; max resid(k); each band:
2.76E-10 2.82E-10 3.32E-10 7.47E-09
0.0000 -0.2500 0.0000 1 6.49423E-09 kpt; spin; max resid(k); each band:
2.10E-09 2.72E-10 6.49E-09 2.74E-09
0.0000 0.0000 0.2500 1 4.77768E-09 kpt; spin; max resid(k); each band:
4.20E-10 4.63E-10 4.69E-09 4.78E-09
0.0000 0.0000 -0.2500 1 6.59273E-09 kpt; spin; max resid(k); each band:
1.95E-09 6.59E-09 5.66E-09 2.41E-09
0.2500 0.2500 -0.2500 1 7.92999E-09 kpt; spin; max resid(k); each band:
4.00E-09 7.78E-09 1.99E-10 7.93E-09
-0.2500 -0.2500 0.2500 1 7.23990E-09 kpt; spin; max resid(k); each band:
2.18E-09 7.24E-09 1.06E-09 1.99E-09
0.2500 0.5000 0.0000 1 9.77093E-09 kpt; spin; max resid(k); each band:
6.15E-09 9.41E-10 4.01E-09 9.77E-09
-0.2500 -0.5000 0.0000 1 9.70206E-09 kpt; spin; max resid(k); each band:
3.86E-09 9.70E-09 6.01E-09 5.19E-09
0.5000 0.2500 0.0000 1 9.44681E-09 kpt; spin; max resid(k); each band:
2.61E-09 7.14E-09 9.45E-09 1.95E-09
-0.5000 -0.2500 0.0000 1 8.03127E-09 kpt; spin; max resid(k); each band:
6.13E-09 8.03E-09 2.51E-09 4.24E-09
0.5000 0.5000 0.2500 1 9.77914E-09 kpt; spin; max resid(k); each band:
3.83E-09 6.73E-09 9.78E-09 6.90E-10
-0.5000 -0.5000 -0.2500 1 8.62483E-09 kpt; spin; max resid(k); each band:
5.32E-09 8.62E-09 1.52E-09 7.65E-10
0.2500 -0.2500 0.2500 1 6.02358E-09 kpt; spin; max resid(k); each band:
4.66E-09 4.91E-10 3.12E-10 6.02E-09
-0.2500 0.2500 -0.2500 1 8.87906E-09 kpt; spin; max resid(k); each band:
4.84E-09 8.88E-09 9.07E-10 7.69E-09
0.2500 0.0000 0.5000 1 6.32037E-09 kpt; spin; max resid(k); each band:
6.32E-09 1.71E-09 6.32E-09 1.45E-09
-0.2500 0.0000 -0.5000 1 9.81568E-09 kpt; spin; max resid(k); each band:
3.45E-09 9.82E-09 2.35E-09 6.56E-09
0.5000 0.2500 0.5000 1 5.40607E-09 kpt; spin; max resid(k); each band:
5.41E-09 3.71E-09 2.24E-09 1.03E-09
-0.5000 -0.2500 -0.5000 1 6.34772E-09 kpt; spin; max resid(k); each band:
4.71E-09 6.35E-09 1.14E-09 1.19E-09
0.5000 0.0000 0.2500 1 5.78659E-09 kpt; spin; max resid(k); each band:
2.99E-09 5.79E-09 1.40E-09 1.82E-09
-0.5000 0.0000 -0.2500 1 9.31855E-09 kpt; spin; max resid(k); each band:
6.49E-09 9.32E-09 6.93E-09 6.06E-09
-0.2500 0.2500 0.2500 1 6.86250E-09 kpt; spin; max resid(k); each band:
5.72E-09 3.56E-09 6.86E-09 2.23E-09
0.2500 -0.2500 -0.2500 1 7.54223E-09 kpt; spin; max resid(k); each band:
7.31E-09 2.91E-09 7.54E-09 2.03E-09
0.2500 0.5000 0.5000 1 8.71451E-09 kpt; spin; max resid(k); each band:
7.93E-09 1.40E-10 8.71E-09 6.67E-09
-0.2500 -0.5000 -0.5000 1 8.38808E-09 kpt; spin; max resid(k); each band:
6.69E-09 4.93E-09 4.96E-09 8.39E-09
0.0000 0.2500 0.5000 1 9.66634E-09 kpt; spin; max resid(k); each band:
9.05E-09 4.80E-09 7.88E-09 9.67E-09
0.0000 -0.2500 -0.5000 1 9.84543E-09 kpt; spin; max resid(k); each band:
7.63E-09 9.85E-09 8.39E-10 1.91E-09
0.0000 0.5000 0.2500 1 9.37429E-09 kpt; spin; max resid(k); each band:
9.37E-09 6.03E-09 4.76E-09 6.80E-10
0.0000 -0.5000 -0.2500 1 8.38244E-09 kpt; spin; max resid(k); each band:
7.78E-10 1.56E-10 8.01E-10 8.38E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.39798331E+00 eigvalue= -3.06447488E+00 local= -3.54988441E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.30941915E+00 Hartree= 1.39410579E+00 xc= -3.69451966E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.19812903E+00 enl1= -1.63222404E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.00641434E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.26982492E+01 fr.nonlo= 2.34784480E+01 Ewald= 1.76614431E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1143522754E+02 Ha. Also 2DEtotal= 0.311168366185E+03 eV
(2DErelax= -7.0064143443E+00 Ha. 2DEnonrelax= 1.8441641887E+01 Ha)
( non-var. 2DEtotal : 1.1435231275E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 1 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: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.613492302733 1.916E+00 1.657E-02 1.771E+03
ETOT 2 19.490955442142 -3.123E+00 2.046E-02 1.134E+03
ETOT 3 11.398151965105 -8.093E+00 5.143E-03 9.462E+00
ETOT 4 11.324410720723 -7.374E-02 4.713E-05 1.432E-01
ETOT 5 11.323395681219 -1.015E-03 6.823E-07 1.242E-04
ETOT 6 11.323394817338 -8.639E-07 9.704E-09 1.882E-06
At SCF step 6 max residual= 9.70E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.348E-10; max= 97.041E-10
0.2500 0.2500 0.2500 1 7.63856E-09 kpt; spin; max resid(k); each band:
7.64E-09 2.75E-09 4.82E-09 2.60E-09
-0.2500 -0.2500 -0.2500 1 9.70405E-09 kpt; spin; max resid(k); each band:
8.18E-09 2.86E-09 1.07E-09 9.70E-09
0.2500 0.0000 0.0000 1 4.60535E-09 kpt; spin; max resid(k); each band:
4.61E-09 8.98E-11 3.83E-09 3.48E-09
-0.2500 0.0000 0.0000 1 6.44099E-09 kpt; spin; max resid(k); each band:
2.69E-10 2.21E-09 4.17E-09 6.44E-09
0.0000 0.2500 0.0000 1 9.71962E-10 kpt; spin; max resid(k); each band:
7.58E-10 2.58E-10 9.64E-10 9.72E-10
0.0000 -0.2500 0.0000 1 8.29175E-09 kpt; spin; max resid(k); each band:
8.29E-09 3.69E-10 1.55E-09 6.21E-10
0.0000 0.0000 0.2500 1 5.84430E-09 kpt; spin; max resid(k); each band:
7.16E-10 2.84E-09 5.84E-09 1.53E-09
0.0000 0.0000 -0.2500 1 7.30930E-09 kpt; spin; max resid(k); each band:
7.31E-09 1.50E-09 1.11E-09 1.59E-09
0.2500 0.2500 -0.2500 1 3.54339E-09 kpt; spin; max resid(k); each band:
8.47E-10 3.54E-09 2.46E-09 1.04E-09
-0.2500 -0.2500 0.2500 1 4.14255E-09 kpt; spin; max resid(k); each band:
9.88E-10 4.14E-09 1.54E-09 5.39E-10
0.2500 0.5000 0.0000 1 3.01806E-09 kpt; spin; max resid(k); each band:
6.77E-10 1.32E-09 2.45E-09 3.02E-09
-0.2500 -0.5000 0.0000 1 2.70284E-09 kpt; spin; max resid(k); each band:
1.25E-09 2.70E-09 1.37E-09 9.23E-10
0.5000 0.2500 0.0000 1 1.51430E-09 kpt; spin; max resid(k); each band:
5.27E-10 1.51E-09 4.63E-10 5.46E-10
-0.5000 -0.2500 0.0000 1 2.82590E-09 kpt; spin; max resid(k); each band:
1.47E-09 2.83E-09 7.36E-10 3.90E-10
0.5000 0.5000 0.2500 1 6.74304E-09 kpt; spin; max resid(k); each band:
2.72E-10 2.48E-09 6.74E-09 6.70E-09
-0.5000 -0.5000 -0.2500 1 8.94871E-09 kpt; spin; max resid(k); each band:
8.95E-09 5.43E-09 2.61E-09 2.66E-09
0.2500 -0.2500 0.2500 1 4.62630E-09 kpt; spin; max resid(k); each band:
3.53E-10 4.63E-09 2.89E-09 3.00E-09
-0.2500 0.2500 -0.2500 1 6.04962E-09 kpt; spin; max resid(k); each band:
5.59E-09 5.61E-10 6.05E-09 8.90E-10
0.2500 0.0000 0.5000 1 8.98979E-09 kpt; spin; max resid(k); each band:
3.56E-10 6.18E-09 8.99E-09 8.48E-09
-0.2500 0.0000 -0.5000 1 4.29102E-09 kpt; spin; max resid(k); each band:
7.57E-10 1.13E-09 2.07E-09 4.29E-09
0.5000 0.2500 0.5000 1 9.66016E-09 kpt; spin; max resid(k); each band:
9.66E-09 2.02E-09 2.27E-09 1.11E-09
-0.5000 -0.2500 -0.5000 1 8.99862E-09 kpt; spin; max resid(k); each band:
9.00E-09 6.70E-10 1.77E-09 7.42E-09
0.5000 0.0000 0.2500 1 3.85413E-09 kpt; spin; max resid(k); each band:
8.72E-10 3.85E-09 2.32E-09 7.96E-10
-0.5000 0.0000 -0.2500 1 5.09776E-09 kpt; spin; max resid(k); each band:
1.14E-09 1.84E-10 7.84E-10 5.10E-09
-0.2500 0.2500 0.2500 1 6.91136E-09 kpt; spin; max resid(k); each band:
1.24E-09 3.90E-10 1.13E-09 6.91E-09
0.2500 -0.2500 -0.2500 1 7.61979E-09 kpt; spin; max resid(k); each band:
7.62E-09 2.45E-10 1.44E-09 7.40E-09
0.2500 0.5000 0.5000 1 5.65274E-09 kpt; spin; max resid(k); each band:
8.55E-10 5.65E-09 6.43E-10 1.16E-09
-0.2500 -0.5000 -0.5000 1 8.06897E-09 kpt; spin; max resid(k); each band:
8.07E-09 4.04E-09 2.65E-09 2.62E-09
0.0000 0.2500 0.5000 1 8.96001E-09 kpt; spin; max resid(k); each band:
7.11E-09 3.37E-09 8.96E-09 1.33E-09
0.0000 -0.2500 -0.5000 1 5.09649E-09 kpt; spin; max resid(k); each band:
1.05E-10 3.23E-09 5.10E-09 2.54E-09
0.0000 0.5000 0.2500 1 5.36331E-09 kpt; spin; max resid(k); each band:
4.34E-10 2.08E-10 5.36E-09 9.25E-10
0.0000 -0.5000 -0.2500 1 8.95307E-09 kpt; spin; max resid(k); each band:
6.44E-09 1.67E-09 8.95E-09 1.35E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.91514170E+00 eigvalue= -3.57260336E+00 local= -3.67668678E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.63742267E+00 Hartree= 3.06832932E+00 xc= -5.48305328E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.18865749E+00 enl1= -1.51112842E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.37417381E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.26982492E+01 fr.nonlo= 2.34784480E+01 Ewald= 1.99173698E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1132339482E+02 Ha. Also 2DEtotal= 0.308125242973E+03 eV
(2DErelax= -9.3741738145E+00 Ha. 2DEnonrelax= 2.0697568632E+01 Ha)
( non-var. 2DEtotal : 1.1323215201E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 1 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: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.563265176101 1.887E+00 1.717E-02 1.759E+03
ETOT 2 19.440202375244 -3.123E+00 2.050E-02 1.127E+03
ETOT 3 11.404386946153 -8.036E+00 5.114E-03 9.470E+00
ETOT 4 11.330183873349 -7.420E-02 4.731E-05 1.419E-01
ETOT 5 11.329203600320 -9.803E-04 6.915E-07 1.270E-04
ETOT 6 11.329202710291 -8.900E-07 9.786E-09 1.982E-06
At SCF step 6 max residual= 9.79E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.176E-10; max= 97.858E-10
0.2500 0.2500 0.2500 1 7.35794E-09 kpt; spin; max resid(k); each band:
7.36E-09 2.92E-09 4.76E-09 5.47E-09
-0.2500 -0.2500 -0.2500 1 8.13683E-09 kpt; spin; max resid(k); each band:
8.14E-09 3.52E-09 7.06E-09 1.95E-09
0.2500 0.0000 0.0000 1 6.00556E-09 kpt; spin; max resid(k); each band:
4.21E-09 8.92E-11 1.56E-09 6.01E-09
-0.2500 0.0000 0.0000 1 9.22607E-09 kpt; spin; max resid(k); each band:
9.23E-09 4.04E-09 3.70E-09 5.14E-09
0.0000 0.2500 0.0000 1 6.19385E-09 kpt; spin; max resid(k); each band:
6.49E-10 2.48E-09 6.19E-09 5.43E-10
0.0000 -0.2500 0.0000 1 7.89582E-09 kpt; spin; max resid(k); each band:
7.90E-09 2.38E-09 1.01E-09 1.19E-09
0.0000 0.0000 0.2500 1 1.53430E-09 kpt; spin; max resid(k); each band:
8.71E-10 4.28E-10 8.74E-10 1.53E-09
0.0000 0.0000 -0.2500 1 8.01189E-09 kpt; spin; max resid(k); each band:
8.01E-09 3.11E-10 7.73E-10 6.32E-10
0.2500 0.2500 -0.2500 1 3.23744E-09 kpt; spin; max resid(k); each band:
3.79E-10 2.55E-09 2.23E-09 3.24E-09
-0.2500 -0.2500 0.2500 1 6.72134E-09 kpt; spin; max resid(k); each band:
6.72E-09 7.84E-10 5.70E-09 8.83E-10
0.2500 0.5000 0.0000 1 9.12511E-09 kpt; spin; max resid(k); each band:
3.73E-10 7.44E-09 9.13E-09 8.16E-09
-0.2500 -0.5000 0.0000 1 3.92942E-09 kpt; spin; max resid(k); each band:
7.05E-10 1.29E-09 1.80E-09 3.93E-09
0.5000 0.2500 0.0000 1 4.56469E-09 kpt; spin; max resid(k); each band:
6.32E-10 4.56E-09 2.26E-09 6.47E-10
-0.5000 -0.2500 0.0000 1 4.50674E-09 kpt; spin; max resid(k); each band:
1.28E-09 1.87E-10 7.73E-10 4.51E-09
0.5000 0.5000 0.2500 1 6.51733E-09 kpt; spin; max resid(k); each band:
8.88E-10 6.52E-09 4.33E-09 1.14E-09
-0.5000 -0.5000 -0.2500 1 9.78582E-09 kpt; spin; max resid(k); each band:
9.79E-09 4.15E-10 1.33E-09 6.97E-09
0.2500 -0.2500 0.2500 1 7.11231E-09 kpt; spin; max resid(k); each band:
5.97E-10 4.59E-10 7.11E-09 9.97E-10
-0.2500 0.2500 -0.2500 1 4.09133E-09 kpt; spin; max resid(k); each band:
8.82E-10 4.09E-09 1.56E-09 5.72E-10
0.2500 0.0000 0.5000 1 9.31947E-09 kpt; spin; max resid(k); each band:
5.38E-10 8.17E-10 9.32E-09 3.00E-09
-0.2500 0.0000 -0.5000 1 1.80610E-09 kpt; spin; max resid(k); each band:
1.17E-09 1.05E-09 1.81E-09 8.56E-10
0.5000 0.2500 0.5000 1 6.89790E-09 kpt; spin; max resid(k); each band:
2.50E-10 1.77E-09 6.49E-09 6.90E-09
-0.5000 -0.2500 -0.5000 1 8.75503E-09 kpt; spin; max resid(k); each band:
8.76E-09 6.18E-09 2.27E-09 3.05E-09
0.5000 0.0000 0.2500 1 1.17786E-09 kpt; spin; max resid(k); each band:
4.70E-10 1.18E-09 4.92E-10 9.35E-10
-0.5000 0.0000 -0.2500 1 9.46828E-09 kpt; spin; max resid(k); each band:
9.47E-09 2.93E-09 1.11E-09 5.52E-10
-0.2500 0.2500 0.2500 1 6.06027E-09 kpt; spin; max resid(k); each band:
1.11E-09 7.16E-10 1.69E-09 6.06E-09
0.2500 -0.2500 -0.2500 1 7.14660E-09 kpt; spin; max resid(k); each band:
7.15E-09 6.87E-10 1.55E-09 6.95E-09
0.2500 0.5000 0.5000 1 9.32776E-09 kpt; spin; max resid(k); each band:
7.50E-10 2.46E-09 5.74E-10 9.33E-09
-0.2500 -0.5000 -0.5000 1 5.28909E-09 kpt; spin; max resid(k); each band:
5.29E-09 4.20E-09 2.31E-09 1.74E-09
0.0000 0.2500 0.5000 1 5.00486E-09 kpt; spin; max resid(k); each band:
3.84E-10 1.85E-10 5.00E-09 1.26E-09
0.0000 -0.2500 -0.5000 1 8.66650E-09 kpt; spin; max resid(k); each band:
6.63E-09 1.87E-09 8.67E-09 1.24E-09
0.0000 0.5000 0.2500 1 6.55710E-09 kpt; spin; max resid(k); each band:
6.56E-09 8.70E-10 1.29E-10 1.06E-09
0.0000 -0.5000 -0.2500 1 5.84870E-09 kpt; spin; max resid(k); each band:
5.72E-11 3.43E-09 5.85E-09 3.24E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.85572022E+00 eigvalue= -3.52266800E+00 local= -3.58448535E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.68956999E+00 Hartree= 3.06237934E+00 xc= -5.50198057E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.08639345E+00 enl1= -1.50043576E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.34678600E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.26982492E+01 fr.nonlo= 2.34784480E+01 Ewald= 1.98957899E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1132920271E+02 Ha. Also 2DEtotal= 0.308283283777E+03 eV
(2DErelax= -9.3467860006E+00 Ha. 2DEnonrelax= 2.0675988711E+01 Ha)
( non-var. 2DEtotal : 1.1329024910E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 2 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: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 277.79877679982 1.312E+02 3.026E-01 3.261E+04
ETOT 2 199.21629653572 -7.858E+01 4.609E-01 2.556E+04
ETOT 3 5.2410815054125 -1.940E+02 1.367E-01 1.587E+02
ETOT 4 3.9384558916992 -1.303E+00 7.545E-04 5.027E-02
ETOT 5 3.9380672962837 -3.886E-04 8.338E-07 2.493E-04
ETOT 6 3.9380656247247 -1.672E-06 9.665E-09 6.203E-06
At SCF step 6 max residual= 9.66E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.034E-10; max= 96.646E-10
0.2500 0.2500 0.2500 1 8.57166E-09 kpt; spin; max resid(k); each band:
3.64E-10 8.57E-09 5.31E-10 1.40E-09
-0.2500 -0.2500 -0.2500 1 3.69096E-09 kpt; spin; max resid(k); each band:
1.59E-09 3.86E-10 3.69E-09 1.85E-09
0.2500 0.0000 0.0000 1 8.12513E-09 kpt; spin; max resid(k); each band:
8.13E-09 1.44E-10 9.80E-10 5.29E-09
-0.2500 0.0000 0.0000 1 6.67193E-09 kpt; spin; max resid(k); each band:
3.99E-10 5.33E-10 4.16E-09 6.67E-09
0.0000 0.2500 0.0000 1 4.52994E-09 kpt; spin; max resid(k); each band:
8.20E-10 1.70E-10 4.53E-09 1.85E-09
0.0000 -0.2500 0.0000 1 8.11921E-09 kpt; spin; max resid(k); each band:
8.12E-09 1.57E-10 3.59E-09 5.68E-09
0.0000 0.0000 0.2500 1 6.76216E-09 kpt; spin; max resid(k); each band:
1.38E-09 6.76E-09 8.10E-10 5.44E-09
0.0000 0.0000 -0.2500 1 3.88832E-09 kpt; spin; max resid(k); each band:
5.64E-10 3.89E-09 2.69E-09 3.48E-09
0.2500 0.2500 -0.2500 1 9.18251E-09 kpt; spin; max resid(k); each band:
2.78E-09 9.18E-09 1.68E-09 2.49E-09
-0.2500 -0.2500 0.2500 1 3.56896E-09 kpt; spin; max resid(k); each band:
1.31E-09 3.57E-09 3.32E-10 2.19E-09
0.2500 0.5000 0.0000 1 5.65497E-09 kpt; spin; max resid(k); each band:
9.78E-10 6.86E-10 1.46E-09 5.65E-09
-0.2500 -0.5000 0.0000 1 9.50167E-09 kpt; spin; max resid(k); each band:
8.88E-09 4.99E-09 3.18E-09 9.50E-09
0.5000 0.2500 0.0000 1 4.43561E-09 kpt; spin; max resid(k); each band:
9.54E-10 5.62E-11 4.44E-09 1.13E-09
-0.5000 -0.2500 0.0000 1 6.30579E-09 kpt; spin; max resid(k); each band:
3.25E-09 2.37E-09 6.31E-09 4.94E-09
0.5000 0.5000 0.2500 1 2.21936E-09 kpt; spin; max resid(k); each band:
4.02E-10 2.77E-10 1.38E-09 2.22E-09
-0.5000 -0.5000 -0.2500 1 1.86883E-09 kpt; spin; max resid(k); each band:
1.28E-09 2.43E-10 1.87E-09 1.74E-09
0.2500 -0.2500 0.2500 1 7.22709E-09 kpt; spin; max resid(k); each band:
4.46E-09 7.23E-09 4.47E-10 2.55E-09
-0.2500 0.2500 -0.2500 1 5.59920E-09 kpt; spin; max resid(k); each band:
4.75E-09 5.60E-09 1.38E-09 7.29E-10
0.2500 0.0000 0.5000 1 9.66460E-09 kpt; spin; max resid(k); each band:
4.25E-10 6.89E-09 1.78E-09 9.66E-09
-0.2500 0.0000 -0.5000 1 4.47627E-09 kpt; spin; max resid(k); each band:
1.19E-10 4.48E-09 2.19E-09 2.72E-09
0.5000 0.2500 0.5000 1 4.10973E-09 kpt; spin; max resid(k); each band:
1.75E-09 1.59E-09 4.11E-09 3.28E-09
-0.5000 -0.2500 -0.5000 1 7.64189E-09 kpt; spin; max resid(k); each band:
7.70E-10 1.65E-10 7.64E-09 1.44E-09
0.5000 0.0000 0.2500 1 3.10682E-09 kpt; spin; max resid(k); each band:
1.78E-09 3.11E-09 2.34E-09 2.35E-09
-0.5000 0.0000 -0.2500 1 9.25718E-09 kpt; spin; max resid(k); each band:
3.25E-09 9.26E-09 7.66E-09 1.42E-09
-0.2500 0.2500 0.2500 1 7.11036E-09 kpt; spin; max resid(k); each band:
6.29E-10 2.29E-10 7.11E-09 1.90E-09
0.2500 -0.2500 -0.2500 1 9.42291E-09 kpt; spin; max resid(k); each band:
1.68E-09 9.42E-09 8.44E-10 1.45E-09
0.2500 0.5000 0.5000 1 4.97973E-09 kpt; spin; max resid(k); each band:
1.76E-10 4.98E-09 1.25E-09 2.93E-09
-0.2500 -0.5000 -0.5000 1 7.66873E-09 kpt; spin; max resid(k); each band:
7.52E-09 1.49E-09 2.53E-09 7.67E-09
0.0000 0.2500 0.5000 1 4.57478E-09 kpt; spin; max resid(k); each band:
1.02E-09 4.57E-09 7.05E-10 1.85E-09
0.0000 -0.2500 -0.5000 1 6.30110E-09 kpt; spin; max resid(k); each band:
3.73E-10 6.06E-09 6.30E-09 1.18E-09
0.0000 0.5000 0.2500 1 9.54701E-09 kpt; spin; max resid(k); each band:
1.41E-09 9.55E-09 1.49E-09 3.95E-09
0.0000 -0.5000 -0.2500 1 9.58413E-09 kpt; spin; max resid(k); each band:
1.07E-09 9.58E-09 2.19E-09 4.25E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.30979576E+02 eigvalue= -4.57336337E+01 local= -2.38219487E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.09065004E+02 Hartree= 8.16848936E+01 xc= -1.35328640E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.31360018E+01 enl1= 2.36430750E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.42709904E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.61017113E+01 fr.nonlo= -4.53584077E+00 Ewald= 5.50820989E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3938065625E+01 Ha. Also 2DEtotal= 0.107160215380E+03 eV
(2DErelax= -1.4270990381E+02 Ha. 2DEnonrelax= 1.4664796944E+02 Ha)
( non-var. 2DEtotal : 3.9370051083E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 2 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: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 534.43697624405 3.675E+02 5.392E-01 7.280E+04
ETOT 2 482.62623022585 -5.181E+01 9.229E-01 6.616E+04
ETOT 3 3.1411537542596 -4.795E+02 1.807E-01 4.385E+00
ETOT 4 3.0573863520075 -8.377E-02 3.014E-04 4.464E-02
ETOT 5 3.0570774083498 -3.089E-04 3.479E-07 3.117E-03
ETOT 6 3.0570529405943 -2.447E-05 1.351E-08 4.688E-05
ETOT 7 3.0570526710015 -2.696E-07 9.960E-09 3.156E-06
At SCF step 7 max residual= 9.96E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.990E-10; max= 99.597E-10
0.2500 0.2500 0.2500 1 9.95970E-09 kpt; spin; max resid(k); each band:
2.51E-09 2.88E-09 8.94E-09 9.96E-09
-0.2500 -0.2500 -0.2500 1 9.38699E-09 kpt; spin; max resid(k); each band:
6.00E-10 9.39E-09 7.80E-09 5.00E-09
0.2500 0.0000 0.0000 1 2.23031E-09 kpt; spin; max resid(k); each band:
2.23E-09 1.93E-09 3.32E-10 1.63E-09
-0.2500 0.0000 0.0000 1 8.16599E-09 kpt; spin; max resid(k); each band:
8.17E-09 5.15E-09 7.22E-09 2.05E-09
0.0000 0.2500 0.0000 1 8.91494E-09 kpt; spin; max resid(k); each band:
1.34E-09 2.97E-09 8.91E-09 5.07E-09
0.0000 -0.2500 0.0000 1 7.38039E-09 kpt; spin; max resid(k); each band:
3.19E-09 2.84E-09 7.38E-09 3.88E-09
0.0000 0.0000 0.2500 1 4.21250E-09 kpt; spin; max resid(k); each band:
4.21E-09 3.55E-09 5.09E-10 3.79E-09
0.0000 0.0000 -0.2500 1 8.62435E-09 kpt; spin; max resid(k); each band:
8.62E-09 7.06E-09 8.13E-09 4.44E-09
0.2500 0.2500 -0.2500 1 9.75683E-09 kpt; spin; max resid(k); each band:
2.74E-09 1.97E-09 2.15E-09 9.76E-09
-0.2500 -0.2500 0.2500 1 6.38136E-09 kpt; spin; max resid(k); each band:
6.38E-09 4.37E-09 2.18E-09 2.23E-09
0.2500 0.5000 0.0000 1 8.83045E-09 kpt; spin; max resid(k); each band:
7.07E-09 6.05E-09 8.83E-09 6.48E-09
-0.2500 -0.5000 0.0000 1 6.43434E-09 kpt; spin; max resid(k); each band:
5.31E-09 3.85E-09 6.43E-09 4.78E-09
0.5000 0.2500 0.0000 1 9.50466E-09 kpt; spin; max resid(k); each band:
3.39E-09 8.32E-09 1.84E-09 9.50E-09
-0.5000 -0.2500 0.0000 1 2.51859E-09 kpt; spin; max resid(k); each band:
1.42E-09 2.09E-09 2.23E-09 2.52E-09
0.5000 0.5000 0.2500 1 6.19316E-09 kpt; spin; max resid(k); each band:
1.83E-09 2.98E-09 1.35E-09 6.19E-09
-0.5000 -0.5000 -0.2500 1 7.68033E-09 kpt; spin; max resid(k); each band:
1.70E-09 3.51E-10 7.68E-09 6.89E-09
0.2500 -0.2500 0.2500 1 8.12707E-09 kpt; spin; max resid(k); each band:
8.13E-09 6.19E-09 4.53E-10 6.38E-09
-0.2500 0.2500 -0.2500 1 8.76515E-09 kpt; spin; max resid(k); each band:
8.77E-09 5.11E-09 1.37E-09 1.74E-09
0.2500 0.0000 0.5000 1 5.83944E-09 kpt; spin; max resid(k); each band:
2.16E-09 5.84E-09 3.02E-09 5.15E-10
-0.2500 0.0000 -0.5000 1 8.32274E-09 kpt; spin; max resid(k); each band:
4.70E-09 8.32E-09 8.75E-10 2.87E-10
0.5000 0.2500 0.5000 1 6.89444E-09 kpt; spin; max resid(k); each band:
4.68E-09 1.33E-09 4.71E-09 6.89E-09
-0.5000 -0.2500 -0.5000 1 2.95529E-09 kpt; spin; max resid(k); each band:
2.58E-09 1.69E-09 2.96E-09 2.55E-09
0.5000 0.0000 0.2500 1 9.54691E-09 kpt; spin; max resid(k); each band:
7.87E-09 1.17E-09 1.28E-09 9.55E-09
-0.5000 0.0000 -0.2500 1 9.43235E-09 kpt; spin; max resid(k); each band:
2.76E-09 2.37E-09 9.00E-09 9.43E-09
-0.2500 0.2500 0.2500 1 9.09640E-09 kpt; spin; max resid(k); each band:
4.87E-09 9.10E-09 1.61E-09 2.59E-09
0.2500 -0.2500 -0.2500 1 8.51993E-09 kpt; spin; max resid(k); each band:
1.61E-09 2.52E-09 1.95E-09 8.52E-09
0.2500 0.5000 0.5000 1 9.68693E-09 kpt; spin; max resid(k); each band:
7.38E-10 9.22E-09 1.35E-09 9.69E-09
-0.2500 -0.5000 -0.5000 1 4.69671E-09 kpt; spin; max resid(k); each band:
2.09E-09 2.27E-09 5.80E-10 4.70E-09
0.0000 0.2500 0.5000 1 9.12089E-09 kpt; spin; max resid(k); each band:
1.96E-09 9.12E-09 3.09E-09 5.62E-09
0.0000 -0.2500 -0.5000 1 8.45035E-09 kpt; spin; max resid(k); each band:
4.36E-09 2.58E-09 8.45E-09 4.95E-09
0.0000 0.5000 0.2500 1 7.89772E-09 kpt; spin; max resid(k); each band:
7.90E-09 2.61E-09 6.26E-09 6.21E-09
0.0000 -0.5000 -0.2500 1 7.22242E-09 kpt; spin; max resid(k); each band:
5.69E-09 4.76E-09 7.22E-09 4.41E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.28914457E+02 eigvalue= -4.35992260E+01 local= -2.35156285E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.52565187E+02 Hartree= 1.02897061E+02 xc= -1.38016610E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.30053620E+01 enl1= 2.47705652E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.63894257E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.61017113E+01 fr.nonlo= -4.53584077E+00 Ewald= 7.53854396E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3057052671E+01 Ha. Also 2DEtotal= 0.831866337109E+02 eV
(2DErelax= -1.6389425747E+02 Ha. 2DEnonrelax= 1.6695131014E+02 Ha)
( non-var. 2DEtotal : 3.0539992479E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.498000
Perturbation : displacement of atom 2 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: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 531.37870550564 3.646E+02 5.483E-01 7.230E+04
ETOT 2 479.35392217083 -5.202E+01 9.473E-01 6.566E+04
ETOT 3 3.1342948001607 -4.762E+02 1.803E-01 4.912E+00
ETOT 4 3.0444430364754 -8.985E-02 2.236E-04 5.869E-02
ETOT 5 3.0440665027182 -3.765E-04 4.999E-07 3.610E-03
ETOT 6 3.0440391986638 -2.730E-05 1.342E-08 4.120E-05
ETOT 7 3.0440389213358 -2.773E-07 9.983E-09 2.555E-06
At SCF step 7 max residual= 9.98E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.074E-10; max= 99.829E-10
0.2500 0.2500 0.2500 1 5.14202E-09 kpt; spin; max resid(k); each band:
2.37E-09 2.84E-09 5.14E-09 1.01E-09
-0.2500 -0.2500 -0.2500 1 8.94804E-09 kpt; spin; max resid(k); each band:
6.14E-10 8.95E-09 4.87E-09 6.50E-09
0.2500 0.0000 0.0000 1 6.74550E-09 kpt; spin; max resid(k); each band:
2.46E-09 2.14E-09 6.75E-09 6.29E-10
-0.2500 0.0000 0.0000 1 9.02824E-09 kpt; spin; max resid(k); each band:
8.87E-09 5.86E-09 1.88E-09 9.03E-09
0.0000 0.2500 0.0000 1 8.21435E-09 kpt; spin; max resid(k); each band:
5.28E-09 4.14E-09 1.67E-10 8.21E-09
0.0000 -0.2500 0.0000 1 9.13099E-09 kpt; spin; max resid(k); each band:
1.18E-09 7.19E-09 9.13E-09 3.42E-09
0.0000 0.0000 0.2500 1 5.57093E-09 kpt; spin; max resid(k); each band:
1.90E-09 3.35E-09 5.41E-10 5.57E-09
0.0000 0.0000 -0.2500 1 9.15960E-09 kpt; spin; max resid(k); each band:
2.98E-09 9.16E-09 8.38E-09 3.46E-09
0.2500 0.2500 -0.2500 1 7.57112E-09 kpt; spin; max resid(k); each band:
2.30E-09 1.62E-09 3.21E-09 7.57E-09
-0.2500 -0.2500 0.2500 1 4.64269E-09 kpt; spin; max resid(k); each band:
1.43E-09 4.64E-09 9.54E-10 1.69E-09
0.2500 0.5000 0.0000 1 8.40687E-09 kpt; spin; max resid(k); each band:
6.36E-09 8.41E-09 2.31E-09 1.32E-09
-0.2500 -0.5000 0.0000 1 7.98130E-09 kpt; spin; max resid(k); each band:
5.64E-09 7.98E-09 1.49E-09 1.05E-09
0.5000 0.2500 0.0000 1 8.67713E-09 kpt; spin; max resid(k); each band:
8.68E-09 7.35E-10 1.18E-09 6.53E-10
-0.5000 -0.2500 0.0000 1 9.82984E-09 kpt; spin; max resid(k); each band:
3.85E-09 2.91E-09 9.83E-09 1.06E-09
0.5000 0.5000 0.2500 1 8.51627E-09 kpt; spin; max resid(k); each band:
5.87E-09 1.17E-09 4.92E-09 8.52E-09
-0.5000 -0.5000 -0.2500 1 3.27656E-09 kpt; spin; max resid(k); each band:
3.28E-09 1.89E-09 2.04E-09 3.00E-09
0.2500 -0.2500 0.2500 1 3.15449E-09 kpt; spin; max resid(k); each band:
3.15E-09 2.31E-09 1.72E-09 6.44E-10
-0.2500 0.2500 -0.2500 1 6.36875E-09 kpt; spin; max resid(k); each band:
6.37E-09 3.75E-09 2.01E-09 4.49E-09
0.2500 0.0000 0.5000 1 9.03947E-09 kpt; spin; max resid(k); each band:
9.04E-09 7.06E-09 7.11E-10 7.26E-09
-0.2500 0.0000 -0.5000 1 5.66914E-09 kpt; spin; max resid(k); each band:
5.67E-09 3.12E-09 5.55E-09 3.69E-09
0.5000 0.2500 0.5000 1 7.48138E-09 kpt; spin; max resid(k); each band:
2.47E-09 3.73E-09 1.45E-09 7.48E-09
-0.5000 -0.2500 -0.5000 1 9.98291E-09 kpt; spin; max resid(k); each band:
2.58E-09 9.20E-10 9.98E-09 7.92E-09
0.5000 0.0000 0.2500 1 9.34336E-09 kpt; spin; max resid(k); each band:
3.08E-09 9.34E-09 1.64E-09 1.18E-10
-0.5000 0.0000 -0.2500 1 9.89402E-09 kpt; spin; max resid(k); each band:
1.96E-09 2.23E-09 9.89E-09 2.62E-09
-0.2500 0.2500 0.2500 1 9.55672E-09 kpt; spin; max resid(k); each band:
7.03E-09 9.56E-09 1.84E-09 1.78E-09
0.2500 -0.2500 -0.2500 1 9.55922E-09 kpt; spin; max resid(k); each band:
1.85E-09 2.24E-09 9.56E-09 8.40E-09
0.2500 0.5000 0.5000 1 9.91095E-09 kpt; spin; max resid(k); each band:
1.06E-09 9.91E-09 1.24E-09 3.37E-09
-0.2500 -0.5000 -0.5000 1 8.52434E-09 kpt; spin; max resid(k); each band:
2.79E-09 2.81E-09 8.52E-09 1.95E-09
0.0000 0.2500 0.5000 1 6.73839E-09 kpt; spin; max resid(k); each band:
7.72E-10 2.95E-09 6.74E-09 6.11E-09
0.0000 -0.2500 -0.5000 1 8.19560E-09 kpt; spin; max resid(k); each band:
6.77E-09 4.91E-09 8.20E-09 4.58E-09
0.0000 0.5000 0.2500 1 8.29151E-09 kpt; spin; max resid(k); each band:
2.12E-09 8.29E-09 4.15E-09 6.92E-09
0.0000 -0.5000 -0.2500 1 7.44937E-09 kpt; spin; max resid(k); each band:
4.87E-09 2.76E-09 7.45E-09 4.39E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.28930994E+02 eigvalue= -4.35939374E+01 local= -2.35229550E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.52228999E+02 Hartree= 1.02686681E+02 xc= -1.37986549E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.30161377E+01 enl1= 2.47976818E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.63713052E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.61017113E+01 fr.nonlo= -4.53584077E+00 Ewald= 7.51912203E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3044038921E+01 Ha. Also 2DEtotal= 0.828325115732E+02 eV
(2DErelax= -1.6371305193E+02 Ha. 2DEnonrelax= 1.6675709085E+02 Ha)
( non-var. 2DEtotal : 3.0414321253E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
Ewald part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 17.6614430788 0.0000000000
1 1 2 1 10.7612375358 0.0000000000
1 1 3 1 10.7647436306 0.0000000000
1 1 1 2 12.8188079760 -12.6587258035
1 1 2 2 4.5235517966 -4.4670613647
1 1 3 2 4.6355252039 -4.5776364403
2 1 1 1 10.7612375358 0.0000000000
2 1 2 1 19.9173698239 -0.0000000000
2 1 3 1 12.7504786371 0.0000000000
2 1 1 2 4.5235517966 -4.4670613647
2 1 2 2 -7.9908195733 7.8910296584
2 1 3 2 -13.6777948730 13.5069856119
3 1 1 1 10.7647436306 0.0000000000
3 1 2 1 12.7504786371 0.0000000000
3 1 3 1 19.8957899030 0.0000000000
3 1 1 2 4.6355252039 -4.5776364403
3 1 2 2 -13.6777948730 13.5069856119
3 1 3 2 -7.8404669843 7.7425546830
1 2 1 1 12.8188079760 12.6587258035
1 2 2 1 4.5235517966 4.4670613647
1 2 3 1 4.6355252039 4.5776364403
1 2 1 2 55.0820988991 -0.0000000000
1 2 2 2 44.9156934173 -0.0000000000
1 2 3 2 44.9472482701 -0.0000000000
2 2 1 1 4.5235517966 4.4670613647
2 2 2 1 -7.9908195733 -7.8910296584
2 2 3 1 -13.6777948730 -13.5069856119
2 2 1 2 44.9156934173 -0.0000000000
2 2 2 2 75.3854396048 -0.0000000000
2 2 3 2 62.8188633287 -0.0000000000
3 2 1 1 4.6355252039 4.5776364403
3 2 2 1 -13.6777948730 -13.5069856119
3 2 3 1 -7.8404669843 -7.7425546830
3 2 1 2 44.9472482701 -0.0000000000
3 2 2 2 62.8188633287 -0.0000000000
3 2 3 2 75.1912203167 -0.0000000000
Frozen wf local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -22.6982491962 0.0000000000
1 1 2 1 -11.3491245981 0.0000000000
1 1 3 1 -11.3491245981 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 -11.3491245981 0.0000000000
2 1 2 1 -22.6982491962 0.0000000000
2 1 3 1 -11.3491245981 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -11.3491245981 0.0000000000
3 1 2 1 -11.3491245981 0.0000000000
3 1 3 1 -22.6982491962 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 96.1017113024 0.0000000000
1 2 2 2 48.0508556512 0.0000000000
1 2 3 2 48.0508556512 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 48.0508556512 0.0000000000
2 2 2 2 96.1017113024 0.0000000000
2 2 3 2 48.0508556512 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 48.0508556512 0.0000000000
3 2 2 2 48.0508556512 0.0000000000
3 2 3 2 96.1017113024 0.0000000000
Frozen wf non-local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 23.4784480041 0.0000000000
1 1 2 1 11.7392240021 0.0000000000
1 1 3 1 11.7392240021 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 11.7392240021 0.0000000000
2 1 2 1 23.4784480041 0.0000000000
2 1 3 1 11.7392240021 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 11.7392240021 0.0000000000
3 1 2 1 11.7392240021 0.0000000000
3 1 3 1 23.4784480041 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -4.5358407658 0.0000000000
1 2 2 2 -2.2679203829 0.0000000000
1 2 3 2 -2.2679203829 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.2679203829 0.0000000000
2 2 2 2 -4.5358407658 0.0000000000
2 2 3 2 -2.2679203829 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 -2.2679203829 0.0000000000
3 2 2 2 -2.2679203829 0.0000000000
3 2 3 2 -4.5358407658 0.0000000000
Frozen wf xc core (1) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
Frozen wf xc core (2) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
Non-stationary local part of the 2-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.1547095766 0.0000000002
1 1 2 1 -0.6766566545 -0.0000000005
1 1 3 1 -0.6795884986 -0.0000000006
1 1 1 2 -16.6966598502 16.4881507888
1 1 2 2 -6.1037636298 6.0275394020
1 1 3 2 -6.2169241740 6.1392867884
2 1 1 1 -0.8414148095 0.0000000007
2 1 2 1 -1.8187113348 0.0000000019
2 1 3 1 -3.3051108165 0.0000000015
2 1 1 2 -6.6941447339 6.6105477233
2 1 2 2 8.8760489419 -8.7652042206
2 1 3 2 16.5618805023 -16.3550545812
3 1 1 1 -0.8950298581 0.0000000011
3 1 2 1 -3.3424353556 0.0000000017
3 1 3 1 -1.8447849944 0.0000000018
3 1 1 2 -6.8160903946 6.7309704921
3 1 2 2 16.5583099868 -16.3515286510
3 1 3 2 8.7096240268 -8.6008576329
1 2 1 1 -8.4116423680 -8.3065971882
1 2 2 1 -2.1727579535 -2.1456244065
1 2 3 1 -2.2485677752 -2.2204875099
1 2 1 2 -154.5325018327 0.0000001022
1 2 2 2 -96.3338771425 -0.0000000000
1 2 3 2 -96.3831729556 0.0000000028
2 2 1 1 -2.5927436259 -2.5603652627
2 2 2 1 7.1499087959 7.0606202211
2 2 3 1 10.6815541623 10.5481621535
2 2 1 2 -96.4557867985 0.0000002084
2 2 2 2 -176.2825934885 -0.0000000002
2 2 3 2 -115.5308572557 0.0000000037
3 2 1 1 -2.5532161201 -2.5213313812
3 2 2 1 10.7768863294 10.6423038044
3 2 3 1 7.1145209095 7.0256742614
3 2 1 2 -96.4947395800 0.0000001664
3 2 2 2 -115.5152458719 0.0000000003
3 2 3 2 -176.1144996266 0.0000000104
Non-stationary non-local part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -8.1611201879 -0.0000000004
1 1 2 1 -4.2823660254 0.0000000009
1 1 3 1 -4.2744148750 0.0000000010
1 1 1 2 9.4806944860 -9.3622989157
1 1 2 2 4.5837796032 -4.5265370427
1 1 3 2 4.6214154977 -4.5637029382
2 1 1 1 -4.1176493987 -0.0000000008
2 1 2 1 -7.5556420956 -0.0000000005
2 1 3 1 -3.6181791465 -0.0000000002
2 1 1 2 5.0224516591 -4.9597309118
2 1 2 2 -0.8851821332 0.8741279165
2 1 3 2 -5.6962050009 5.6250703933
3 1 1 1 -4.0590765926 -0.0000000014
3 1 2 1 -3.5808686815 -0.0000000003
3 1 3 1 -7.5021788068 -0.0000000004
3 1 1 2 5.0684765628 -5.0051810240
3 1 2 2 -5.6937535152 5.6226495220
3 1 3 2 -0.8396244952 0.8291392041
1 2 1 1 1.1955857987 1.1806552393
1 2 2 1 0.5010689551 0.4948115701
1 2 3 1 0.5010597582 0.4948024882
1 2 1 2 11.8215375053 0.0000000095
1 2 2 2 6.4375518407 -0.0000000000
1 2 3 2 6.4524271396 0.0000000000
2 2 1 1 1.0731768817 1.0597749734
2 2 2 1 0.8412194787 0.8307142702
2 2 3 1 0.1833345845 0.1810450879
2 2 1 2 6.5611902201 0.0000000176
2 2 2 2 12.3852825951 0.0000000002
2 2 3 2 7.1764817661 0.0000000004
3 2 1 1 0.9578564465 0.9458946686
3 2 2 1 0.0891526810 0.0880393353
3 2 3 1 0.7558731071 0.7464337105
3 2 1 2 6.5646181046 0.0000000187
3 2 2 2 7.1601595559 -0.0000000002
3 2 3 2 12.3988408986 -0.0000000000
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 11.4352312754 0.0000000000
1 1 2 1 6.1923142600 0.0000000004
1 1 3 1 6.2008396610 0.0000000004
1 1 1 2 5.6028426118 -5.5328739304
1 1 2 2 3.0035677700 -2.9660590054
1 1 3 2 3.0400165277 -3.0020525901
2 1 1 1 6.1922727316 -0.0000000001
2 1 2 1 11.3232152014 -0.0000000000
2 1 3 1 6.2172880781 0.0000000014
2 1 1 2 2.8518587218 -2.8162445532
2 1 2 2 0.0000472354 -0.0000466457
2 1 3 2 -2.8121193716 2.7770014240
3 1 1 1 6.2007365838 -0.0000000004
3 1 2 1 6.2172740039 0.0000000013
3 1 3 1 11.3290249097 0.0000000000
3 1 1 2 2.8879113722 -2.8518469721
3 1 2 2 -2.8132384014 2.7781064829
3 1 3 2 0.0295325473 -0.0291637458
1 2 1 1 5.6027514066 5.5327838546
1 2 2 1 2.8518627982 2.8162485283
1 2 3 1 2.8880171869 2.8519514185
1 2 1 2 3.9370051083 -0.0000000000
1 2 2 2 0.8023033837 -0.0000000001
1 2 3 2 0.7994377224 0.0000000028
2 2 1 1 3.0039850523 2.9664710754
2 2 2 1 0.0003087013 0.0003048329
2 2 3 1 -2.8129061262 -2.7777783705
2 2 1 2 0.8040321072 0.0000002259
2 2 2 2 3.0539992479 -0.0000000000
2 2 3 2 0.2474231074 0.0000000041
3 2 1 1 3.0401655303 3.0021997277
3 2 2 1 -2.8117558626 -2.7766424722
3 2 3 1 0.0299270324 0.0295532888
3 2 1 2 0.8000620630 0.0000001852
3 2 2 2 0.2467122809 0.0000000001
3 2 3 2 3.0414321253 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.3625643111 0.0000000000
1 1 2 1 0.0159311139 -0.0000000000
1 1 3 1 0.0160212424 -0.0000000000
1 1 1 2 -0.1964339289 0.1939808494
1 1 2 2 0.0021865258 -0.0021592216
1 1 3 2 0.0023815009 -0.0023517617
2 1 1 1 0.0159340831 0.0000000000
2 1 2 1 0.3614638733 -0.0000000000
2 1 3 1 0.0203083214 0.0000000000
2 1 1 2 0.0072235618 -0.0071333534
2 1 2 2 0.1889943071 -0.1866341331
2 1 3 2 -0.0008755749 0.0008646405
3 1 1 1 0.0160230974 0.0000000000
3 1 2 1 0.0203103747 0.0000000001
3 1 3 1 0.3608970961 -0.0000000000
3 1 1 2 0.0074799862 -0.0073865754
3 1 2 2 -0.0008623604 0.0008515909
3 1 3 2 0.1865755935 -0.1842456246
1 2 1 1 -0.1964241816 -0.1939712233
1 2 2 1 0.0072345299 0.0071441845
1 2 3 1 0.0074909526 0.0073974050
1 2 1 2 0.1221132530 -0.0000000068
1 2 2 2 -0.0390639952 0.0000000069
1 2 3 2 -0.0387640594 0.0000000068
2 2 1 1 0.0021970950 0.0021696573
2 2 2 1 0.1889893434 0.1866292312
2 2 3 1 -0.0008693893 -0.0008585324
2 2 1 2 -0.0391085376 0.0000000007
2 2 2 2 0.1589892259 -0.0000000007
2 2 3 2 -0.0277795588 -0.0000000007
3 2 1 1 0.0023776405 0.0023479480
3 2 2 1 -0.0008702597 -0.0008593918
3 2 3 1 0.1865761857 0.1842462092
3 2 1 2 -0.0387980173 -0.0000000006
3 2 2 2 -0.0277427156 0.0000000008
3 2 3 2 0.1592172713 0.0000000006
Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.49800
Phonon energies in Hartree :
-1.723396E-03 -5.962596E-04 3.545911E-04 3.644823E-03 3.801873E-03
3.879476E-03
Phonon frequencies in cm-1 :
- -3.782416E+02 -1.308639E+02 7.782376E+01 7.999463E+02 8.344147E+02
- 8.514466E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 2.0, 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: -2, paral_kgb: 0, }
...
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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.29524
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= 2.634073 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t37o_DS5_EIG
Non-SCF case, kpt 1 ( 0.50000 0.75000 0.75000), residuals and eigenvalues=
5.26E-23 7.98E-24 5.44E-23 4.35E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 2 ( 0.00000 0.25000 0.25000), residuals and eigenvalues=
5.98E-24 6.34E-24 4.39E-23 6.20E-23
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
Non-SCF case, kpt 3 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
4.82E-23 4.13E-24 4.19E-24 4.00E-23
-6.9962E-01 2.2993E-01 4.7320E-01 4.7320E-01
Non-SCF case, kpt 4 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
4.74E-23 2.78E-23 1.54E-23 4.28E-23
-8.3890E-01 1.6139E-01 3.6971E-01 3.6971E-01
Non-SCF case, kpt 5 ( 0.25000 0.75000 0.50000), residuals and eigenvalues=
5.36E-24 7.69E-24 7.89E-24 4.21E-23
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 6 ( 0.25000 0.25000 0.50000), residuals and eigenvalues=
9.16E-23 3.33E-24 6.22E-23 9.48E-24
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 7 ( 0.25000 0.50000 0.75000), residuals and eigenvalues=
6.51E-23 7.56E-23 9.58E-23 2.09E-23
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 8 ( 0.25000 0.50000 0.25000), residuals and eigenvalues=
2.43E-23 6.78E-23 9.44E-25 3.25E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 9 ( 0.50000 0.75000 0.25000), residuals and eigenvalues=
1.98E-24 5.68E-24 5.38E-24 8.35E-23
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 10 ( 0.00000 0.25000 0.75000), residuals and eigenvalues=
5.32E-23 7.11E-23 1.41E-23 6.02E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 11 ( 0.50000 1.00000 0.50000), residuals and eigenvalues=
8.04E-24 1.17E-23 2.42E-23 3.80E-24
-8.3890E-01 1.6139E-01 3.6971E-01 3.6971E-01
Non-SCF case, kpt 12 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
4.87E-23 2.62E-23 8.13E-24 1.04E-23
-6.9962E-01 2.2993E-01 4.7320E-01 4.7320E-01
Non-SCF case, kpt 13 ( 0.75000 0.75000 0.50000), residuals and eigenvalues=
1.33E-23 1.61E-24 3.82E-23 2.72E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 14 ( -0.25000 0.25000 0.50000), residuals and eigenvalues=
3.96E-24 9.03E-23 1.08E-23 8.11E-24
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 15 ( 0.75000 1.00000 0.75000), residuals and eigenvalues=
2.18E-24 6.74E-24 2.27E-23 1.69E-23
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
Non-SCF case, kpt 16 ( -0.25000 0.00000 0.25000), residuals and eigenvalues=
4.28E-23 4.22E-23 5.64E-24 7.94E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.75000), residuals and eigenvalues=
1.46E-24 2.79E-23 1.60E-23 6.62E-23
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 18 ( 0.00000 0.75000 0.25000), residuals and eigenvalues=
4.54E-23 1.39E-23 3.22E-23 3.08E-24
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 19 ( 0.50000 0.50000 1.00000), residuals and eigenvalues=
5.25E-23 2.82E-23 6.11E-23 4.00E-23
-8.3890E-01 1.6139E-01 3.6971E-01 3.6971E-01
Non-SCF case, kpt 20 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
2.73E-23 6.60E-23 6.20E-24 9.57E-23
-6.9962E-01 2.2993E-01 4.7320E-01 4.7320E-01
Non-SCF case, kpt 21 ( 0.75000 0.75000 1.00000), residuals and eigenvalues=
8.32E-24 4.35E-25 3.13E-23 7.09E-23
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
Non-SCF case, kpt 22 ( -0.25000 0.25000 0.00000), residuals and eigenvalues=
1.15E-23 1.73E-23 6.44E-23 1.36E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 23 ( 0.75000 0.50000 0.75000), residuals and eigenvalues=
1.87E-23 1.34E-23 8.65E-23 4.17E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 24 ( -0.25000 0.50000 0.25000), residuals and eigenvalues=
4.63E-24 2.19E-23 3.46E-24 8.34E-24
-7.2236E-01 2.8944E-01 2.8944E-01 4.2259E-01
Non-SCF case, kpt 25 ( 0.00000 0.75000 0.75000), residuals and eigenvalues=
4.01E-23 1.78E-24 1.41E-23 5.13E-24
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
Non-SCF case, kpt 26 ( 0.50000 0.25000 0.25000), residuals and eigenvalues=
1.51E-25 1.48E-23 4.69E-23 3.90E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 27 ( 0.50000 1.00000 1.00000), residuals and eigenvalues=
6.11E-24 1.55E-23 3.30E-23 1.13E-23
-6.9962E-01 2.2993E-01 4.7320E-01 4.7320E-01
Non-SCF case, kpt 28 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.59E-24 2.19E-23 2.19E-24 1.81E-23
-7.8643E-01 5.4994E-01 5.4994E-01 5.4994E-01
Non-SCF case, kpt 29 ( 0.25000 0.75000 1.00000), residuals and eigenvalues=
9.77E-23 5.46E-24 9.72E-23 2.23E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 30 ( 0.25000 0.25000 0.00000), residuals and eigenvalues=
5.35E-23 4.27E-23 2.22E-23 1.33E-23
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
Non-SCF case, kpt 31 ( 0.25000 1.00000 0.75000), residuals and eigenvalues=
6.31E-23 2.30E-23 4.53E-23 8.12E-23
-7.0075E-01 2.7928E-01 3.8977E-01 5.0793E-01
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.25000), residuals and eigenvalues=
1.79E-24 9.23E-23 1.93E-23 8.66E-24
-7.2482E-01 3.6524E-01 4.8934E-01 4.8934E-01
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8713817, 3.8713817, ]
- [ 3.8713817, 0.0000000, 3.8713817, ]
- [ 3.8713817, 3.8713817, 0.0000000, ]
lattice_lengths: [ 5.47496, 5.47496, 5.47496, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1604541E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.773E-23, diffor: 0.000E+00, }
etotal : -1.29589876E+01
entropy : 0.00000000E+00
fermie : 5.22249822E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92072501
2 2.00000 4.35649920
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.703E-24; max= 97.731E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.04864696933007 2.04864696933007 2.04864696933007
length scales= 7.742763430000 7.742763430000 7.742763430000 bohr
= 4.097293938660 4.097293938660 4.097293938660 angstroms
prteigrs : about to open file t37o_DS5_EIG
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 0.7500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 2, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.69962 0.22993 0.47320 0.47320
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.83890 0.16139 0.36971 0.36971
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 0.5000 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.7500 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 8, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.2500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 0.2500 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 10, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.7500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.5000 1.0000 0.5000 (reduced coord)
-0.83890 0.16139 0.36971 0.36971
kpt# 12, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.69962 0.22993 0.47320 0.47320
kpt# 13, nband= 4, wtk= 1.00000, kpt= 0.7500 0.7500 0.5000 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 14, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.5000 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.7500 1.0000 0.7500 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
kpt# 16, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.7500 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 18, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 0.2500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 1.0000 (reduced coord)
-0.83890 0.16139 0.36971 0.36971
kpt# 20, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.69962 0.22993 0.47320 0.47320
kpt# 21, nband= 4, wtk= 1.00000, kpt= 0.7500 0.7500 1.0000 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
kpt# 22, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.7500 0.5000 0.7500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 24, nband= 4, wtk= 1.00000, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.72236 0.28944 0.28944 0.42259
kpt# 25, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 0.7500 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
kpt# 26, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.2500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.5000 1.0000 1.0000 (reduced coord)
-0.69962 0.22993 0.47320 0.47320
kpt# 28, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.78643 0.54994 0.54994 0.54994
kpt# 29, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 1.0000 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 30, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.0000 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
kpt# 31, nband= 4, wtk= 1.00000, kpt= 0.2500 1.0000 0.7500 (reduced coord)
-0.70075 0.27928 0.38977 0.50793
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.2500 (reduced coord)
-0.72482 0.36524 0.48934 0.48934
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 5.
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)= 0.0000000 3.8713817 3.8713817 G(1)= -0.1291529 0.1291529 0.1291529
R(2)= 3.8713817 0.0000000 3.8713817 G(2)= 0.1291529 -0.1291529 0.1291529
R(3)= 3.8713817 3.8713817 0.0000000 G(3)= 0.1291529 0.1291529 -0.1291529
Unit cell volume ucvol= 1.1604541E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.2500 0.5000 0.5000 ngfft= 8 8 8
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01601
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 1 ipert= 2
4) idir= 2 ipert= 2
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 1
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: 6, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 13.164192171608 -5.278E+00 8.913E-03 2.637E+02
ETOT 2 11.691353345194 -1.473E+00 1.991E-03 2.601E+01
ETOT 3 11.451762889673 -2.396E-01 2.446E-04 1.770E+00
ETOT 4 11.442184921794 -9.578E-03 1.287E-05 2.446E-01
ETOT 5 11.440180990182 -2.004E-03 9.841E-07 2.964E-05
ETOT 6 11.440180826439 -1.637E-07 9.783E-09 6.515E-07
At SCF step 6 max residual= 9.78E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.353E-10; max= 97.829E-10
0.2500 0.2500 0.2500 1 4.48709E-09 kpt; spin; max resid(k); each band:
2.57E-09 3.38E-09 4.49E-09 2.85E-09
-0.2500 -0.2500 -0.2500 1 7.29389E-09 kpt; spin; max resid(k); each band:
7.29E-09 3.70E-10 6.18E-09 7.02E-09
0.2500 0.0000 0.0000 1 8.12390E-09 kpt; spin; max resid(k); each band:
4.47E-09 5.66E-09 4.37E-09 8.12E-09
-0.2500 0.0000 0.0000 1 8.84455E-09 kpt; spin; max resid(k); each band:
2.28E-10 6.31E-10 8.84E-09 7.94E-09
0.0000 0.2500 0.0000 1 9.78286E-09 kpt; spin; max resid(k); each band:
3.54E-10 4.06E-10 9.78E-09 6.75E-09
0.0000 -0.2500 0.0000 1 8.70224E-09 kpt; spin; max resid(k); each band:
6.63E-09 8.70E-09 4.74E-09 2.17E-09
0.2500 0.2500 -0.2500 1 8.19538E-09 kpt; spin; max resid(k); each band:
3.89E-09 8.20E-09 2.27E-10 5.64E-09
-0.2500 -0.2500 0.2500 1 6.95171E-09 kpt; spin; max resid(k); each band:
3.09E-09 6.95E-09 8.79E-10 5.60E-09
0.2500 0.5000 0.0000 1 8.76116E-09 kpt; spin; max resid(k); each band:
5.60E-09 1.29E-09 3.86E-09 8.76E-09
-0.2500 -0.5000 0.0000 1 8.00921E-09 kpt; spin; max resid(k); each band:
3.83E-09 8.01E-09 2.97E-09 4.55E-09
0.5000 0.2500 0.0000 1 8.58525E-09 kpt; spin; max resid(k); each band:
2.39E-09 5.30E-09 8.59E-09 8.50E-09
-0.5000 -0.2500 0.0000 1 9.35854E-09 kpt; spin; max resid(k); each band:
5.99E-09 7.60E-09 9.36E-09 5.07E-09
0.5000 0.5000 0.2500 1 4.78178E-09 kpt; spin; max resid(k); each band:
4.42E-09 4.78E-09 1.31E-09 2.56E-09
-0.5000 -0.5000 -0.2500 1 6.02996E-09 kpt; spin; max resid(k); each band:
4.86E-09 6.03E-09 1.31E-09 1.11E-09
-0.2500 0.2500 0.2500 1 6.19642E-09 kpt; spin; max resid(k); each band:
5.35E-09 2.18E-09 6.20E-09 7.02E-11
0.2500 -0.2500 -0.2500 1 7.47755E-09 kpt; spin; max resid(k); each band:
7.48E-09 1.83E-09 5.77E-09 8.73E-11
0.2500 0.5000 0.5000 1 7.61498E-09 kpt; spin; max resid(k); each band:
7.50E-09 1.44E-10 7.61E-09 1.37E-09
-0.2500 -0.5000 -0.5000 1 5.42719E-09 kpt; spin; max resid(k); each band:
5.43E-09 3.29E-09 4.72E-09 3.89E-10
0.0000 0.2500 0.5000 1 9.50161E-09 kpt; spin; max resid(k); each band:
8.90E-09 4.16E-09 5.33E-09 9.50E-09
0.0000 -0.2500 -0.5000 1 8.54842E-09 kpt; spin; max resid(k); each band:
8.55E-09 1.58E-10 7.23E-10 7.60E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.37288474E+00 eigvalue= -3.04339367E+00 local= -3.52069376E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.29613487E+00 Hartree= 1.39368514E+00 xc= -3.69812143E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.16893774E+00 enl1= -1.62994587E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.00171581E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.26982492E+01 fr.nonlo= 2.34784480E+01 Ewald= 1.76616978E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1144018083E+02 Ha. Also 2DEtotal= 0.311303151896E+03 eV
(2DErelax= -7.0017158060E+00 Ha. 2DEnonrelax= 1.8441896632E+01 Ha)
( non-var. 2DEtotal : 1.1440234709E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.500000
Perturbation : displacement of atom 1 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: 6, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 22.603218177029 1.932E+00 2.305E-02 1.757E+03
ETOT 2 19.463190437934 -3.140E+00 2.192E-02 1.126E+03
ETOT 3 11.396344352814 -8.067E+00 5.534E-03 9.325E+00
ETOT 4 11.323314461196 -7.303E-02 3.606E-05 1.423E-01
ETOT 5 11.322309857480 -1.005E-03 6.455E-07 1.388E-04
ETOT 6 11.322308841211 -1.016E-06 9.814E-09 2.282E-06
At SCF step 6 max residual= 9.81E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.384E-10; max= 98.145E-10
0.2500 0.2500 0.2500 1 7.30601E-09 kpt; spin; max resid(k); each band:
7.31E-09 2.97E-09 5.43E-09 2.39E-09
-0.2500 -0.2500 -0.2500 1 8.41688E-09 kpt; spin; max resid(k); each band:
8.42E-09 3.02E-09 1.60E-09 3.71E-10
0.2500 0.0000 0.0000 1 4.60778E-09 kpt; spin; max resid(k); each band:
4.61E-09 9.27E-11 3.99E-09 4.26E-09
-0.2500 0.0000 0.0000 1 9.21112E-09 kpt; spin; max resid(k); each band:
2.71E-10 3.18E-09 4.80E-09 9.21E-09
0.0000 0.2500 0.0000 1 1.14544E-09 kpt; spin; max resid(k); each band:
1.07E-09 2.15E-10 9.05E-10 1.15E-09
0.0000 -0.2500 0.0000 1 1.61574E-09 kpt; spin; max resid(k); each band:
2.62E-10 3.18E-10 1.62E-09 7.01E-10
0.0000 0.0000 0.2500 1 6.53788E-09 kpt; spin; max resid(k); each band:
9.86E-10 2.84E-09 6.54E-09 1.66E-09
0.0000 0.0000 -0.2500 1 5.57685E-09 kpt; spin; max resid(k); each band:
3.41E-10 1.88E-09 5.58E-09 1.57E-09
0.2500 0.2500 -0.2500 1 2.64846E-09 kpt; spin; max resid(k); each band:
8.20E-10 6.37E-10 2.65E-09 1.33E-09
-0.2500 -0.2500 0.2500 1 4.34789E-09 kpt; spin; max resid(k); each band:
1.29E-09 4.35E-09 1.52E-09 6.33E-10
0.2500 0.5000 0.0000 1 3.18979E-09 kpt; spin; max resid(k); each band:
6.32E-10 1.04E-09 2.39E-09 3.19E-09
-0.2500 -0.5000 0.0000 1 9.65626E-09 kpt; spin; max resid(k); each band:
1.33E-09 3.11E-09 1.66E-09 9.66E-09
0.5000 0.2500 0.0000 1 1.49444E-09 kpt; spin; max resid(k); each band:
6.10E-10 1.49E-09 5.15E-10 6.59E-10
-0.5000 -0.2500 0.0000 1 3.15896E-09 kpt; spin; max resid(k); each band:
1.78E-09 3.16E-09 1.27E-09 5.84E-10
0.5000 0.5000 0.2500 1 7.37736E-09 kpt; spin; max resid(k); each band:
3.82E-10 9.23E-10 6.54E-09 7.38E-09
-0.5000 -0.5000 -0.2500 1 5.96753E-09 kpt; spin; max resid(k); each band:
4.87E-10 5.97E-09 2.56E-09 3.30E-09
0.2500 -0.2500 0.2500 1 3.33437E-09 kpt; spin; max resid(k); each band:
4.82E-10 1.82E-09 2.91E-09 3.33E-09
-0.2500 0.2500 -0.2500 1 8.59761E-09 kpt; spin; max resid(k); each band:
8.60E-09 6.72E-10 6.01E-09 1.01E-09
0.2500 0.0000 0.5000 1 9.81446E-09 kpt; spin; max resid(k); each band:
3.85E-10 7.45E-09 9.81E-09 9.47E-09
-0.2500 0.0000 -0.5000 1 6.29730E-09 kpt; spin; max resid(k); each band:
6.90E-10 1.26E-09 2.07E-09 6.30E-09
0.5000 0.2500 0.5000 1 2.13544E-09 kpt; spin; max resid(k); each band:
1.02E-09 1.13E-09 2.14E-09 1.12E-09
-0.5000 -0.2500 -0.5000 1 7.51337E-09 kpt; spin; max resid(k); each band:
7.93E-10 6.83E-10 1.64E-09 7.51E-09
0.5000 0.0000 0.2500 1 4.67549E-09 kpt; spin; max resid(k); each band:
7.30E-10 4.68E-09 2.22E-09 7.50E-10
-0.5000 0.0000 -0.2500 1 5.28995E-09 kpt; spin; max resid(k); each band:
1.52E-09 2.15E-10 8.19E-10 5.29E-09
-0.2500 0.2500 0.2500 1 8.21215E-09 kpt; spin; max resid(k); each band:
1.22E-09 5.38E-10 1.16E-09 8.21E-09
0.2500 -0.2500 -0.2500 1 9.52885E-09 kpt; spin; max resid(k); each band:
7.72E-09 9.26E-11 1.46E-09 9.53E-09
0.2500 0.5000 0.5000 1 5.41968E-09 kpt; spin; max resid(k); each band:
8.42E-10 5.42E-09 6.24E-10 2.48E-09
-0.2500 -0.5000 -0.5000 1 7.19097E-09 kpt; spin; max resid(k); each band:
7.19E-09 4.74E-09 2.77E-09 7.17E-09
0.0000 0.2500 0.5000 1 8.79398E-09 kpt; spin; max resid(k); each band:
8.79E-09 4.81E-09 1.48E-10 2.15E-09
0.0000 -0.2500 -0.5000 1 5.56364E-09 kpt; spin; max resid(k); each band:
1.33E-10 3.42E-09 5.56E-09 2.85E-09
0.0000 0.5000 0.2500 1 5.49704E-09 kpt; spin; max resid(k); each band:
5.37E-10 1.35E-09 5.50E-09 1.23E-09
0.0000 -0.5000 -0.2500 1 8.81916E-09 kpt; spin; max resid(k); each band:
8.52E-09 1.93E-09 8.82E-09 1.28E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.85895445E+00 eigvalue= -3.52864327E+00 local= -3.59777627E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.69254020E+00 Hartree= 3.06718083E+00 xc= -5.50991155E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.10076442E+00 enl1= -1.50060091E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.34906032E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.26982492E+01 fr.nonlo= 2.34784480E+01 Ewald= 1.98911704E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1132230884E+02 Ha. Also 2DEtotal= 0.308095692060E+03 eV
(2DErelax= -9.3490603197E+00 Ha. 2DEnonrelax= 2.0671369161E+01 Ha)
( non-var. 2DEtotal : 1.1322094497E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.500000
Perturbation : displacement of atom 2 along direction 1
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: 6, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 276.92601465938 1.303E+02 3.023E-01 3.240E+04
ETOT 2 197.47371114413 -7.945E+01 4.597E-01 2.524E+04
ETOT 3 5.2658205900531 -1.922E+02 1.346E-01 1.624E+02
ETOT 4 3.9349679791051 -1.331E+00 6.291E-04 5.272E-02
ETOT 5 3.9345728695553 -3.951E-04 1.551E-07 1.259E-04
ETOT 6 3.9345722801340 -5.894E-07 9.491E-09 2.331E-06
At SCF step 6 max residual= 9.49E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.805E-10; max= 94.911E-10
0.2500 0.2500 0.2500 1 5.99257E-09 kpt; spin; max resid(k); each band:
4.01E-10 3.60E-09 5.99E-09 2.29E-09
-0.2500 -0.2500 -0.2500 1 5.73652E-09 kpt; spin; max resid(k); each band:
1.57E-09 5.69E-09 5.74E-09 2.51E-09
0.2500 0.0000 0.0000 1 7.00056E-09 kpt; spin; max resid(k); each band:
7.00E-09 5.51E-09 2.54E-09 1.52E-09
-0.2500 0.0000 0.0000 1 2.08929E-09 kpt; spin; max resid(k); each band:
4.05E-10 1.85E-10 2.09E-09 1.47E-09
0.0000 0.2500 0.0000 1 6.82469E-09 kpt; spin; max resid(k); each band:
7.95E-10 6.82E-09 9.61E-10 1.82E-09
0.0000 -0.2500 0.0000 1 9.49114E-09 kpt; spin; max resid(k); each band:
9.49E-09 4.55E-09 1.14E-09 2.94E-09
0.2500 0.2500 -0.2500 1 4.41181E-09 kpt; spin; max resid(k); each band:
3.08E-09 4.41E-09 1.17E-09 6.58E-10
-0.2500 -0.2500 0.2500 1 8.27908E-09 kpt; spin; max resid(k); each band:
8.28E-09 3.83E-09 1.72E-09 2.88E-10
0.2500 0.5000 0.0000 1 6.09691E-09 kpt; spin; max resid(k); each band:
3.67E-10 6.10E-09 5.13E-09 3.11E-09
-0.2500 -0.5000 0.0000 1 6.25713E-09 kpt; spin; max resid(k); each band:
6.26E-09 3.57E-09 9.82E-10 3.89E-09
0.5000 0.2500 0.0000 1 2.94683E-09 kpt; spin; max resid(k); each band:
1.40E-09 2.95E-09 2.73E-09 1.79E-09
-0.5000 -0.2500 0.0000 1 4.40786E-09 kpt; spin; max resid(k); each band:
6.97E-10 4.41E-09 4.07E-09 8.84E-10
0.5000 0.5000 0.2500 1 3.18091E-09 kpt; spin; max resid(k); each band:
8.95E-10 2.20E-09 3.18E-09 9.61E-10
-0.5000 -0.5000 -0.2500 1 1.49761E-09 kpt; spin; max resid(k); each band:
5.06E-10 1.50E-09 1.35E-09 8.88E-10
-0.2500 0.2500 0.2500 1 5.30947E-09 kpt; spin; max resid(k); each band:
6.13E-10 5.31E-09 4.77E-09 3.08E-10
0.2500 -0.2500 -0.2500 1 6.97023E-09 kpt; spin; max resid(k); each band:
2.10E-09 6.97E-09 6.60E-09 2.28E-14
0.2500 0.5000 0.5000 1 9.39498E-09 kpt; spin; max resid(k); each band:
2.07E-10 2.33E-09 8.97E-09 9.39E-09
-0.2500 -0.5000 -0.5000 1 7.31831E-09 kpt; spin; max resid(k); each band:
4.70E-09 5.28E-09 7.32E-09 6.04E-10
0.0000 0.2500 0.5000 1 4.15465E-09 kpt; spin; max resid(k); each band:
1.42E-09 4.15E-09 2.69E-09 1.82E-09
0.0000 -0.2500 -0.5000 1 6.84273E-09 kpt; spin; max resid(k); each band:
9.20E-10 6.40E-09 4.47E-09 6.84E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.31002541E+02 eigvalue= -4.57470787E+01 local= -2.38270767E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.09095694E+02 Hartree= 8.16812238E+01 xc= -1.35333022E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.31410384E+01 enl1= 2.36626590E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.42715690E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.61017113E+01 fr.nonlo= -4.53584077E+00 Ewald= 5.50843916E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3934572280E+01 Ha. Also 2DEtotal= 0.107065156640E+03 eV
(2DErelax= -1.4271568987E+02 Ha. 2DEnonrelax= 1.4665026215E+02 Ha)
( non-var. 2DEtotal : 3.9337445739E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.500000 0.500000
Perturbation : displacement of atom 2 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: 6, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 531.14644942111 3.644E+02 5.412E-01 7.206E+04
ETOT 2 478.84577144768 -5.230E+01 9.256E-01 6.541E+04
ETOT 3 3.1477272872655 -4.757E+02 1.785E-01 4.638E+00
ETOT 4 3.0613290608091 -8.640E-02 2.172E-04 5.910E-02
ETOT 5 3.0608732224194 -4.558E-04 5.137E-07 3.983E-03
ETOT 6 3.0608415168769 -3.171E-05 2.452E-08 2.735E-05
ETOT 7 3.0608413752327 -1.416E-07 9.986E-09 2.238E-06
At SCF step 7 max residual= 9.99E-09 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.642E-10; max= 99.865E-10
0.2500 0.2500 0.2500 1 7.09610E-09 kpt; spin; max resid(k); each band:
4.79E-09 2.25E-09 6.66E-09 7.10E-09
-0.2500 -0.2500 -0.2500 1 7.12163E-09 kpt; spin; max resid(k); each band:
4.78E-10 7.12E-09 3.45E-09 1.87E-09
0.2500 0.0000 0.0000 1 3.47068E-09 kpt; spin; max resid(k); each band:
3.47E-09 1.99E-09 2.49E-09 3.15E-09
-0.2500 0.0000 0.0000 1 6.88277E-09 kpt; spin; max resid(k); each band:
6.79E-10 4.48E-09 6.88E-09 3.16E-09
0.0000 0.2500 0.0000 1 9.25957E-09 kpt; spin; max resid(k); each band:
2.86E-09 1.85E-09 9.26E-09 6.01E-09
0.0000 -0.2500 0.0000 1 9.15591E-09 kpt; spin; max resid(k); each band:
3.07E-09 9.16E-09 6.39E-09 4.79E-09
0.0000 0.0000 0.2500 1 8.19285E-09 kpt; spin; max resid(k); each band:
5.63E-09 8.19E-09 9.59E-10 4.95E-09
0.0000 0.0000 -0.2500 1 7.08062E-09 kpt; spin; max resid(k); each band:
2.05E-09 3.51E-09 7.08E-09 5.36E-09
0.2500 0.2500 -0.2500 1 9.96783E-09 kpt; spin; max resid(k); each band:
2.50E-09 1.72E-09 8.86E-09 9.97E-09
-0.2500 -0.2500 0.2500 1 7.50647E-09 kpt; spin; max resid(k); each band:
7.51E-09 1.90E-09 2.29E-09 3.15E-09
0.2500 0.5000 0.0000 1 9.94431E-09 kpt; spin; max resid(k); each band:
9.94E-09 4.52E-09 7.67E-09 5.07E-09
-0.2500 -0.5000 0.0000 1 5.87300E-09 kpt; spin; max resid(k); each band:
5.78E-09 1.44E-09 5.87E-09 3.43E-09
0.5000 0.2500 0.0000 1 9.91538E-09 kpt; spin; max resid(k); each band:
3.67E-09 6.06E-09 2.01E-09 9.92E-09
-0.5000 -0.2500 0.0000 1 3.61486E-09 kpt; spin; max resid(k); each band:
1.83E-09 1.96E-09 1.25E-09 3.61E-09
0.5000 0.5000 0.2500 1 6.34966E-09 kpt; spin; max resid(k); each band:
2.43E-09 2.20E-09 6.35E-09 5.10E-09
-0.5000 -0.5000 -0.2500 1 8.39392E-09 kpt; spin; max resid(k); each band:
1.89E-09 9.87E-10 8.39E-09 4.51E-09
0.2500 -0.2500 0.2500 1 8.08877E-09 kpt; spin; max resid(k); each band:
2.74E-09 1.41E-09 8.09E-09 3.25E-09
-0.2500 0.2500 -0.2500 1 7.15181E-09 kpt; spin; max resid(k); each band:
1.45E-09 3.07E-09 6.65E-09 7.15E-09
0.2500 0.0000 0.5000 1 7.26728E-09 kpt; spin; max resid(k); each band:
7.27E-09 1.70E-09 3.82E-09 6.55E-10
-0.2500 0.0000 -0.5000 1 5.92763E-09 kpt; spin; max resid(k); each band:
5.93E-09 2.09E-09 2.71E-10 1.79E-09
0.5000 0.2500 0.5000 1 9.64521E-09 kpt; spin; max resid(k); each band:
7.88E-09 9.96E-10 9.65E-09 5.90E-09
-0.5000 -0.2500 -0.5000 1 9.24400E-09 kpt; spin; max resid(k); each band:
2.57E-09 7.17E-09 9.24E-09 8.51E-09
0.5000 0.0000 0.2500 1 9.98647E-09 kpt; spin; max resid(k); each band:
1.38E-09 8.42E-10 8.75E-09 9.99E-09
-0.5000 0.0000 -0.2500 1 7.22044E-09 kpt; spin; max resid(k); each band:
3.04E-09 2.08E-09 6.75E-09 7.22E-09
-0.2500 0.2500 0.2500 1 9.06678E-09 kpt; spin; max resid(k); each band:
5.18E-09 9.07E-09 1.61E-09 2.06E-09
0.2500 -0.2500 -0.2500 1 7.65827E-09 kpt; spin; max resid(k); each band:
1.90E-09 2.59E-09 1.14E-09 7.66E-09
0.2500 0.5000 0.5000 1 9.47888E-09 kpt; spin; max resid(k); each band:
6.35E-10 9.20E-09 5.37E-09 9.48E-09
-0.2500 -0.5000 -0.5000 1 7.33640E-09 kpt; spin; max resid(k); each band:
4.52E-09 2.63E-09 5.56E-09 7.34E-09
0.0000 0.2500 0.5000 1 8.06357E-09 kpt; spin; max resid(k); each band:
2.92E-09 8.06E-09 2.20E-09 6.43E-09
0.0000 -0.2500 -0.5000 1 9.45604E-09 kpt; spin; max resid(k); each band:
5.58E-09 9.46E-09 7.73E-09 6.42E-09
0.0000 0.5000 0.2500 1 7.01504E-09 kpt; spin; max resid(k); each band:
1.17E-09 2.20E-09 3.62E-09 7.02E-09
0.0000 -0.5000 -0.2500 1 9.44138E-09 kpt; spin; max resid(k); each band:
9.44E-09 4.01E-09 4.99E-09 5.64E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.28901307E+02 eigvalue= -4.36000208E+01 local= -2.35115219E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.52069929E+02 Hartree= 1.02663885E+02 xc= -1.38023506E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.30089023E+01 enl1= 2.47550539E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.63654674E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.61017113E+01 fr.nonlo= -4.53584077E+00 Ewald= 7.51496444E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.3060841375E+01 Ha. Also 2DEtotal= 0.832897295960E+02 eV
(2DErelax= -1.6365467353E+02 Ha. 2DEnonrelax= 1.6671551490E+02 Ha)
( non-var. 2DEtotal : 3.0580776211E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
Ewald part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 17.6616978244 -0.0000000000
1 1 2 1 10.7485791485 -0.0000000000
1 1 3 1 10.7485791485 0.0000000000
1 1 1 2 12.7784319911 -12.7784319911
1 1 2 2 4.5885238940 -4.5885238940
1 1 3 2 4.5885238940 -4.5885238940
2 1 1 1 10.7485791485 -0.0000000000
2 1 2 1 19.8911703530 -0.0000000000
2 1 3 1 12.7334550936 0.0000000000
2 1 1 2 4.5885238940 -4.5885238940
2 1 2 2 -7.8623898590 7.8623898590
2 1 3 2 -13.5965693783 13.5965693783
3 1 1 1 10.7485791485 0.0000000000
3 1 2 1 12.7334550936 0.0000000000
3 1 3 1 19.8911703530 -0.0000000000
3 1 1 2 4.5885238940 -4.5885238940
3 1 2 2 -13.5965693783 13.5965693783
3 1 3 2 -7.8623898590 7.8623898590
1 2 1 1 12.7784319911 12.7784319911
1 2 2 1 4.5885238940 4.5885238940
1 2 3 1 4.5885238940 4.5885238940
1 2 1 2 55.0843916100 -0.0000000000
1 2 2 2 44.8017679314 -0.0000000000
1 2 3 2 44.8017679314 -0.0000000000
2 2 1 1 4.5885238940 4.5885238940
2 2 2 1 -7.8623898590 -7.8623898590
2 2 3 1 -13.5965693783 -13.5965693783
2 2 1 2 44.8017679314 -0.0000000000
2 2 2 2 75.1496443667 -0.0000000000
2 2 3 2 62.6656514374 -0.0000000000
3 2 1 1 4.5885238940 4.5885238940
3 2 2 1 -13.5965693783 -13.5965693783
3 2 3 1 -7.8623898590 -7.8623898590
3 2 1 2 44.8017679314 -0.0000000000
3 2 2 2 62.6656514374 -0.0000000000
3 2 3 2 75.1496443667 -0.0000000000
Frozen wf local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -22.6982491962 0.0000000000
1 1 2 1 -11.3491245981 0.0000000000
1 1 3 1 -11.3491245981 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 -11.3491245981 0.0000000000
2 1 2 1 -22.6982491962 0.0000000000
2 1 3 1 -11.3491245981 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -11.3491245981 0.0000000000
3 1 2 1 -11.3491245981 0.0000000000
3 1 3 1 -22.6982491962 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 96.1017113024 0.0000000000
1 2 2 2 48.0508556512 0.0000000000
1 2 3 2 48.0508556512 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 48.0508556512 0.0000000000
2 2 2 2 96.1017113024 0.0000000000
2 2 3 2 48.0508556512 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 48.0508556512 0.0000000000
3 2 2 2 48.0508556512 0.0000000000
3 2 3 2 96.1017113024 0.0000000000
Frozen wf non-local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 23.4784480041 0.0000000000
1 1 2 1 11.7392240021 0.0000000000
1 1 3 1 11.7392240021 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 11.7392240021 0.0000000000
2 1 2 1 23.4784480041 0.0000000000
2 1 3 1 11.7392240021 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 11.7392240021 0.0000000000
3 1 2 1 11.7392240021 0.0000000000
3 1 3 1 23.4784480041 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -4.5358407658 0.0000000000
1 2 2 2 -2.2679203829 0.0000000000
1 2 3 2 -2.2679203829 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.2679203829 0.0000000000
2 2 2 2 -4.5358407658 0.0000000000
2 2 3 2 -2.2679203829 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 -2.2679203829 0.0000000000
3 2 2 2 -2.2679203829 0.0000000000
3 2 3 2 -4.5358407658 0.0000000000
Frozen wf xc core (1) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
Frozen wf xc core (2) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
Non-stationary local part of the 2-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.1480674375 -0.0000000000
1 1 2 1 -0.6820607088 -0.0000000006
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -16.6314853215 16.6314853290
1 1 2 2 -6.1551347717 6.1551347686
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 -0.8685243813 0.0000000003
2 1 2 1 -1.8462700978 0.0000000019
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -6.7464263915 6.7464263591
2 1 2 2 8.7435020498 -8.7435020517
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.8685243813 0.0000000003
3 1 2 1 -3.3343092244 0.0000000018
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 -6.7464263915 6.7464263591
3 1 2 2 16.4720198663 -16.4720198671
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 -8.3854481430 -8.3854481426
1 2 2 1 -2.2131498679 -2.2131498756
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -154.5478470549 0.0000000730
1 2 2 2 -96.2266888913 -0.0000000008
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -2.5876003531 -2.5876003543
2 2 2 1 7.0743875373 7.0743875238
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -96.3390081401 0.0000001177
2 2 2 2 -176.0349642510 -0.0000000029
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -2.5876003531 -2.5876003543
3 2 2 1 10.6501677809 10.6501677669
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 -96.3390081401 0.0000001177
3 2 2 2 -115.3654605542 0.0000000021
3 2 3 2 0.0000000000 0.0000000000
Non-stationary non-local part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -8.1497293608 -0.0000000001
1 1 2 1 -4.2620015398 0.0000000008
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 9.4241591722 -9.4241591822
1 1 2 2 4.5763806277 -4.5763806221
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 -4.0755891328 -0.0000000004
2 1 2 1 -7.5030045659 -0.0000000005
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 5.0136035918 -5.0136035818
2 1 2 2 -0.8779035054 0.8779035082
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -4.0755891328 -0.0000000004
3 1 2 1 -3.5768571343 -0.0000000004
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 5.0136035918 -5.0136035818
3 1 2 2 -5.6847394119 5.6847394144
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 1.1780339292 1.1780339291
1 2 2 1 0.4803111399 0.4803111393
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 11.8313294823 0.0000000043
1 2 2 2 6.4477681967 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 1.0090912949 1.0090912950
2 2 2 1 0.7914779147 0.7914779138
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 6.5598744473 0.0000000085
2 2 2 2 12.3775269688 0.0000000002
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 1.0090912949 1.0090912950
3 2 2 1 0.1373724888 0.1373724882
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 6.5598744473 0.0000000085
3 2 2 2 7.1655055920 0.0000000002
3 2 3 2 0.0000000000 0.0000000000
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 11.4402347090 -0.0000000000
1 1 2 1 6.1945906711 0.0000000002
1 1 3 1 6.1945906711 0.0000000002
1 1 1 2 5.5711058419 -5.5711058443
1 1 2 2 3.0098922928 -3.0098922912
1 1 3 2 3.0098922928 -3.0098922912
2 1 1 1 6.1945650383 -0.0000000001
2 1 2 1 11.3220944971 -0.0000000000
2 1 3 1 6.2123881389 0.0000000000
2 1 1 2 2.8557010943 -2.8557011167
2 1 2 2 0.0032086850 -0.0032086850
2 1 3 2 -2.8091590163 2.8091590244
3 1 1 1 6.1945650383 -0.0000000001
3 1 2 1 6.2123881389 0.0000000000
3 1 3 1 11.3220944971 -0.0000000000
3 1 1 2 2.8557010943 -2.8557011167
3 1 2 2 -2.8091590163 2.8091590244
3 1 3 2 0.0032086850 -0.0032086850
1 2 1 1 5.5710177773 5.5710177776
1 2 2 1 2.8556931301 2.8556931372
1 2 3 1 2.8556931301 2.8556931372
1 2 1 2 3.9337445739 -0.0000000000
1 2 2 2 0.8056760060 -0.0000000635
1 2 3 2 0.8056760060 -0.0000000635
2 2 1 1 3.0100148357 3.0100148348
2 2 2 1 0.0034755858 0.0034755858
2 2 3 1 -2.8091590163 -2.8091590244
2 2 1 2 0.8055695069 0.0000001262
2 2 2 2 3.0580776211 -0.0000000000
2 2 3 2 0.2486317434 -0.0000000000
3 2 1 1 3.0100148357 3.0100148348
3 2 2 1 -2.8091590163 -2.8091590244
3 2 3 1 0.0034755858 0.0034755858
3 2 1 2 0.8055695069 0.0000001262
3 2 2 2 0.2486317434 -0.0000000000
3 2 3 2 3.0580776211 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.3624812146 -0.0000000000
1 1 2 1 0.0158280111 -0.0000000000
1 1 3 1 0.0158280111 -0.0000000000
1 1 1 2 -0.1963620666 0.1963620675
1 1 2 2 0.0023402076 -0.0023402083
1 1 3 2 0.0023402076 -0.0023402083
2 1 1 1 0.0158288662 0.0000000000
2 1 2 1 0.3612928797 -0.0000000000
2 1 3 1 0.0203638723 -0.0000000000
2 1 1 2 0.0074841678 -0.0074841677
2 1 2 2 0.1867517806 -0.1867517809
2 1 3 2 -0.0008945657 0.0008945660
3 1 1 1 0.0158288662 0.0000000000
3 1 2 1 0.0203638723 -0.0000000000
3 1 3 1 0.3612928797 -0.0000000000
3 1 1 2 0.0074841678 -0.0074841677
3 1 2 2 -0.0008945657 0.0008945660
3 1 3 2 0.1867517806 -0.1867517809
1 2 1 1 -0.1963584539 -0.1963584544
1 2 2 1 0.0074897249 0.0074897248
1 2 3 1 0.0074897249 0.0074897248
1 2 1 2 0.1221789020 -0.0000000021
1 2 2 2 -0.0387421288 0.0000000042
1 2 3 2 -0.0387421288 0.0000000042
2 2 1 1 0.0023414108 0.0023414111
2 2 2 1 0.1867592157 0.1867592159
2 2 3 1 -0.0009049387 -0.0009049390
2 2 1 2 -0.0387385759 -0.0000000021
2 2 2 2 0.1593423669 -0.0000000000
2 2 3 2 -0.0281090299 -0.0000000000
3 2 1 1 0.0023414108 0.0023414111
3 2 2 1 -0.0009049387 -0.0009049390
3 2 3 1 0.1867592157 0.1867592159
3 2 1 2 -0.0387385759 -0.0000000021
3 2 2 2 -0.0281090299 -0.0000000000
3 2 3 2 0.1593423669 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.25000 0.50000 0.50000
Phonon energies in Hartree :
-1.729885E-03 -5.905768E-04 3.128367E-04 3.649490E-03 3.804256E-03
3.881179E-03
Phonon frequencies in cm-1 :
- -3.796658E+02 -1.296166E+02 6.865971E+01 8.009705E+02 8.349376E+02
- 8.518204E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7427634300E+00 7.7427634300E+00 7.7427634300E+00 Bohr
amu 2.43000000E+01 1.60000000E+01
asr 0
chneut 0
diemac1 1.00000000E+06
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 2.00000000E+00
diemac5 1.00000000E+06
diemac6 2.00000000E+00
diemix1 1.00000000E+00
diemix2 1.00000000E+00
diemix3 1.00000000E+00
diemix4 9.00000000E-01
diemix5 1.00000000E+00
diemix6 9.00000000E-01
ecut 2.00000000E+00 Hartree
etotal1 -1.2958987644E+01
etotal4 3.0440389213E+00
etotal6 3.0608413752E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 1
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 0
getwfk6 2
getwfq1 0
getwfq2 0
getwfq3 0
getwfq4 3
getwfq5 3
getwfq6 5
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 -2
iscf6 7
istwfk5 0 0 1 1 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 1
0 0 0 0 0 0 0 1 0 0
0 0
jdtset 1 2 3 4 5 6
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kpt6 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
kptopt 0
P mkmem1 2
P mkmem2 32
P mkmem3 32
P mkmem4 32
P mkmem5 32
P mkmem6 32
P mkqmem1 2
P mkqmem2 32
P mkqmem3 32
P mkqmem4 32
P mkqmem5 32
P mkqmem6 32
P mk1mem1 2
P mk1mem2 32
P mk1mem3 32
P mk1mem4 32
P mk1mem5 32
P mk1mem6 32
natom 2
nband1 4
nband2 4
nband3 4
nband4 4
nband5 4
nband6 4
ndtset 6
ngfft 8 8 8
nkpt1 2
nkpt2 32
nkpt3 32
nkpt4 32
nkpt5 32
nkpt6 32
nloc_alg 3
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nstep 40
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000
occ6 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 0
optdriver6 1
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 0
prtpot6 1
prtvol1 0
prtvol2 0
prtvol3 0
prtvol4 10
prtvol5 0
prtvol6 10
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 5.00000000E-01 4.98000000E-01
qpt4 2.50000000E-01 5.00000000E-01 4.98000000E-01
qpt5 2.50000000E-01 5.00000000E-01 5.00000000E-01
qpt6 2.50000000E-01 5.00000000E-01 5.00000000E-01
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 0
rfphon6 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 1.0630067738E-02 1.0630067738E-02 1.0630067738E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1
0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0
0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1
0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0
0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1
0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0
-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0
0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1
0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1
-1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1
0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0
0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0
1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 1.00000000E-08
tolwfr5 1.00000000E-22
tolwfr6 1.00000000E-08
typat 1 2
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk4 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
wtk5 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000
wtk6 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
2.0486469693E+00 2.0486469693E+00 2.0486469693E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8713817150E+00 3.8713817150E+00 3.8713817150E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 12.00000 8.00000
================================================================================
- 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] 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
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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= 3.0 wall= 3.7
================================================================================
Calculation completed.
.Delivered 21 WARNINGs and 32 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.0 wall= 3.7
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