scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v7/Refs/t44.out

4032 lines
254 KiB
Plaintext
Raw Permalink Blame History

.Version 7.0.0 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.6 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 : Mon 20 Aug 2012.
- ( at 6h48 )
- input file -> input
- output file -> outputC
- root for input files -> i
- root for output files -> o
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 = 17 xclevel = 1
lmnmax = 38 lnmax = 10 mband = 20 mffmem = 1
P mgfft = 36 mkmem = 2 mpssoang= 4 mpw = 1859
mqgrid = 3001 natom = 2 nfft = 46656 nkpt = 2
nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
nsym = 48 n1xccc = 1 ntypat = 2 occopt = 7
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 373248
================================================================================
P This job should need less than 144.531 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.271 Mbytes ; DEN or POT disk file : 5.697 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 (RF).
intxc = 0 iscf = -3 xclevel = 1 lmnmax = 38
lnmax = 10 mband = 20 mffmem = 1 mgfft = 36
P mkmem = 16 mkqmem = 16 mk1mem = 16 mpssoang= 4
mpw = 1859 mqgrid = 3001 natom = 2 nfft = 46656
nkpt = 16 nloalg = 4 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 7
================================================================================
P This job should need less than 83.679 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 18.156 Mbytes ; DEN or POT disk file : 0.714 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 (RF).
intxc = 0 iscf = 7 xclevel = 1 lmnmax = 38
lnmax = 10 mband = 20 mffmem = 1 mgfft = 36
P mkmem = 16 mkqmem = 16 mk1mem = 16 mpssoang= 4
mpw = 1859 mqgrid = 3001 natom = 2 nfft = 46656
nkpt = 16 nloalg = 4 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 7
================================================================================
P This job should need less than 85.103 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 18.156 Mbytes ; DEN or POT disk file : 0.714 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 xclevel = 1 lmnmax = 38
lnmax = 10 mband = 20 mffmem = 1 mgfft = 36
P mkmem = 16 mkqmem = 16 mk1mem = 16 mpssoang= 4
mpw = 1859 mqgrid = 3001 natom = 2 nfft = 46656
nkpt = 16 nloalg = 4 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 7
================================================================================
P This job should need less than 96.023 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 18.156 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.8000000000E+00 9.8000000000E+00 9.8000000000E+00 Bohr
amu 1.51965000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 3.00000000E+01 Hartree
getddk1 0
getddk2 0
getddk3 2
getddk4 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
iscf1 17
iscf2 -3
iscf3 7
iscf4 7
ixc 7
jdtset 1 2 3 4
jpawu 2.20495952E-02 0.00000000E+00
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.96000000E+01
lpawu 3 -1
P mkmem1 2
P mkmem2 16
P mkmem3 16
P mkmem4 16
P mkqmem1 2
P mkqmem2 16
P mkqmem3 16
P mkqmem4 16
P mk1mem1 2
P mk1mem2 16
P mk1mem3 16
P mk1mem4 16
natom 2
nband1 20
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 36 36 36
ngfftdg 72 72 72
nkpt1 2
nkpt2 16
nkpt3 16
nkpt4 16
npkpt1 2
npkpt2 1
npkpt3 1
npkpt4 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nspden 2
nsppol 2
nstep 25
nsym 48
ntypat 2
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
paral_atom1 1
paral_atom2 0
paral_atom3 0
paral_atom4 0
pawecutdg 1.20000000E+02 Hartree
pawxcdev 0
rfatpol 1 2
rfdir 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfelfd4 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-15
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tsmear 1.00000000E-03 Hartree
typat 1 2
upawu 2.75619940E-01 0.00000000E+00
usepawu 1
useylm 1
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5929683221E+00 2.5929683221E+00 2.5929683221E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9000000000E+00 4.9000000000E+00 4.9000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 63.00000 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.
================================================================================
== DATASET 1 ==================================================================
- nproc = 2
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
Unit cell volume ucvol= 2.3529800E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 120.000 => boxcut(ratio)= 2.10701
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../Eu_GGA_27e_10p.pawps
- pspatm: opening atomic psp file ../Eu_GGA_27e_10p.pawps
- Paw atomic data for element Eu - Generated by atompaw v3.0.1 & AtomPAW2Abinit v3.3.1
- 63.00000 27.00000 20110518 znucl, zion, pspdat
7 11 3 0 889 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 10 (lmn_size= 38), orbitals= 0 0 0 1 1 2 2 2 3 3
Spheres core radius: rc_sph= 2.56938864
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 889 , AA= 0.17271E-03 BB= 0.10881E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.17271E-03 BB= 0.10881E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 892 , AA= 0.17271E-03 BB= 0.10881E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1008 , AA= 0.17271E-03 BB= 0.10881E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1019 , AA= 0.17271E-03 BB= 0.10881E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../O_GGA-rc12_xc0.paw
- pspatm: opening atomic psp file ../O_GGA-rc12_xc0.paw
- Paw atomic data for element O - Generated by atompaw v3.0.1 & AtomPAW2Abinit v3.3.1
- 8.00000 6.00000 20110521 znucl, zion, pspdat
7 11 1 0 556 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 6 (lmn_size= 12), orbitals= 0 0 0 1 1 1
Spheres core radius: rc_sph= 1.20123053
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 556 , AA= 0.15172E-02 BB= 0.12137E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 551 , AA= 0.15172E-02 BB= 0.12137E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 575 , AA= 0.15172E-02 BB= 0.12137E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 725 , AA= 0.15172E-02 BB= 0.12137E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 743 , AA= 0.15172E-02 BB= 0.12137E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.13942036E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 2 by node 1
setup2: Arith. and geom. avg. npw (full set) are 1848.500 1848.490
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -399.27596882203 -3.99E+02 3.39E+00 1.41E+04 0.500
ETOT 2 -402.55828759343 -3.28E+00 3.24E+00 1.90E+04 0.500
ETOT 3 -368.53489148322 3.40E+01 1.18E+01 7.36E+02 2.500
ETOT 4 -371.87770690624 -3.34E+00 1.43E+00 2.56E+03 5.000
ETOT 5 -372.00550820868 -1.28E-01 3.73E-01 1.79E+03 7.000
ETOT 6 -371.87709677286 1.28E-01 7.58E-02 1.25E+03 7.000
ETOT 7 -371.72129865417 1.56E-01 9.88E-02 5.50E+02 7.000
ETOT 8 -371.75557061860 -3.43E-02 8.43E-03 7.09E+02 7.000
ETOT 9 -371.70434020404 5.12E-02 1.09E-02 3.68E+02 7.000
ETOT 10 -371.75333710334 -4.90E-02 9.97E-02 1.97E+02 7.000
ETOT 11 -371.69622327253 5.71E-02 2.20E-01 8.51E+01 7.000
ETOT 12 -371.71395217795 -1.77E-02 4.24E-02 3.75E+01 7.000
ETOT 13 -371.71399039869 -3.82E-05 5.49E-03 2.13E+01 7.000
ETOT 14 -371.70743974904 6.55E-03 3.52E-03 2.53E+00 7.000
ETOT 15 -371.70643405649 1.01E-03 5.48E-03 2.43E+00 7.000
ETOT 16 -371.70658925966 -1.55E-04 2.27E-03 1.78E+00 7.000
ETOT 17 -371.70630364472 2.86E-04 3.20E-03 7.68E-01 7.000
ETOT 18 -371.70626001836 4.36E-05 1.09E-03 3.86E-02 7.000
ETOT 19 -371.70627542876 -1.54E-05 1.46E-03 6.33E-03 7.000
ETOT 20 -371.70627902249 -3.59E-06 3.73E-04 2.47E-03 7.000
ETOT 21 -371.70627925761 -2.35E-07 4.86E-04 9.65E-04 7.000
ETOT 22 -371.70627916025 9.74E-08 1.15E-04 2.14E-04 7.000
ETOT 23 -371.70627914202 1.82E-08 1.51E-04 1.23E-05 7.000
ETOT 24 -371.70627914199 3.04E-11 3.49E-05 1.55E-06 7.000
ETOT 25 -371.70627914204 -4.62E-11 4.68E-05 2.26E-07 7.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.73278230E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.73278230E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.73278230E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
density residual= 2.256E-07 exceeds tolvrs= 1.000E-15
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 14.429693400999748
Compensation charge over fine fft grid = 14.429687237539170
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
1.07940 -0.45421 -2.46251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.45421 0.19669 -0.17697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-2.46251 -0.17697 13.66403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.17134 0.00000 0.00000 -0.20470 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.17134 0.00000 0.00000 -0.20470 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.17134 0.00000 0.00000 -0.20470 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.20470 0.00000 0.00000 8.00977 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20470 0.00000 0.00000 8.00977 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.20470 0.00000 0.00000 8.00977 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.75370 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.75370 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.75324 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.10438 -0.46315 -2.21049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.46315 0.19962 -0.25161 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-2.21049 -0.25161 13.74252 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.20067 0.00000 0.00000 -0.33760 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.20067 0.00000 0.00000 -0.33760 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.20067 0.00000 0.00000 -0.33760 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.33760 0.00000 0.00000 8.33898 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.33760 0.00000 0.00000 8.33898 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.33760 0.00000 0.00000 8.33898 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.56768 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.56768 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.56729 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
-0.02090 -0.06389 -0.00358 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06389 -1.73338 0.00853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00358 0.00853 0.27031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.73078 0.00000 0.00000 1.96084 0.00000 0.00000 0.60722 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.73078 0.00000 0.00000 1.96084 0.00000 0.00000 0.60722 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73078 0.00000 0.00000 1.96084 0.00000 0.00000 0.60722
0.00000 0.00000 0.00000 1.96084 0.00000 0.00000 -3.25640 0.00000 0.00000 -1.46057 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.96084 0.00000 0.00000 -3.25640 0.00000 0.00000 -1.46057 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.96084 0.00000 0.00000 -3.25640 0.00000 0.00000 -1.46057
0.00000 0.00000 0.00000 0.60722 0.00000 0.00000 -1.46057 0.00000 0.00000 -1.86465 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.60722 0.00000 0.00000 -1.46057 0.00000 0.00000 -1.86465 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.60722 0.00000 0.00000 -1.46057 0.00000 0.00000 -1.86465
Atom # 2 - Spin component 2
-0.02048 -0.05973 -0.00406 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05973 -1.69321 0.00371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00406 0.00371 0.27078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.73187 0.00000 0.00000 1.96544 0.00000 0.00000 0.60813 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.73187 0.00000 0.00000 1.96544 0.00000 0.00000 0.60813 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.73187 0.00000 0.00000 1.96544 0.00000 0.00000 0.60813
0.00000 0.00000 0.00000 1.96544 0.00000 0.00000 -3.27553 0.00000 0.00000 -1.46484 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.96544 0.00000 0.00000 -3.27553 0.00000 0.00000 -1.46484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.96544 0.00000 0.00000 -3.27553 0.00000 0.00000 -1.46484
0.00000 0.00000 0.00000 0.60813 0.00000 0.00000 -1.46484 0.00000 0.00000 -1.86531 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.60813 0.00000 0.00000 -1.46484 0.00000 0.00000 -1.86531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.60813 0.00000 0.00000 -1.46484 0.00000 0.00000 -1.86531
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00351 0.00469 0.00331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00469 0.20848 0.00181 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00331 0.00181 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00317 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00317 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 1.00317 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 0.00034 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99987 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99987 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99987 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00554 0.04019 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04019 0.18397 0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00050 0.00221 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.97686 0.00000 0.00000 0.00555 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.97686 0.00000 0.00000 0.00555 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.97686 0.00000 0.00000 0.00555 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00555 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00555 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00555 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99985 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99985 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99985 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.96040 -0.00333 0.00410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00333 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00410 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.81459 0.00000 0.00000 0.02219 0.00000 0.00000 -0.02267 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.81459 0.00000 0.00000 0.02219 0.00000 0.00000 -0.02267 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.81459 0.00000 0.00000 0.02219 0.00000 0.00000 -0.02267
0.00000 0.00000 0.00000 0.02219 0.00000 0.00000 0.00063 0.00000 0.00000 -0.00063 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.02219 0.00000 0.00000 0.00063 0.00000 0.00000 -0.00063 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.02219 0.00000 0.00000 0.00063 0.00000 0.00000 -0.00063
0.00000 0.00000 0.00000 -0.02267 0.00000 0.00000 -0.00063 0.00000 0.00000 0.00064 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02267 0.00000 0.00000 -0.00063 0.00000 0.00000 0.00064 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.02267 0.00000 0.00000 -0.00063 0.00000 0.00000 0.00064
Atom # 2 - Spin component 2
0.96098 -0.00281 0.00467 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00281 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00467 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84752 0.00000 0.00000 0.02209 0.00000 0.00000 -0.02336 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84752 0.00000 0.00000 0.02209 0.00000 0.00000 -0.02336 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.84752 0.00000 0.00000 0.02209 0.00000 0.00000 -0.02336
0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.00060 0.00000 0.00000 -0.00062 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.00060 0.00000 0.00000 -0.00062 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.00060 0.00000 0.00000 -0.00062
0.00000 0.00000 0.00000 -0.02336 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00065 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02336 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00065 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.02336 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00065
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=3 ONLY - Spin component 1
1.00944 0.00000 -0.00043 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000
0.00000 1.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00043 0.00000 1.00967 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00967 0.00000 0.00043 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 1.01000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00043 0.00000 1.00944 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006
0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00006 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
Atom # 1 - L=3 ONLY - Spin component 2
0.00067 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00030 0.00000 0.00052 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00052 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00067 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003
-0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
Atom 1. Occ. for lpawu and for spin 1 = 6.91629
Atom 1. Occ. for lpawu and for spin 2 = 0.00413
=> On atom 1, local Mag. for lpawu is -6.912167
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.98888 0.00000 -0.00045 0.00000 0.00000 0.00000 0.00000
0.00000 0.98232 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00045 0.00000 0.98911 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.98853 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.98911 0.00000 0.00045
0.00000 0.00000 0.00000 0.00000 0.00000 0.98946 0.00000
0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.98888
Occupation matrix for spin 2
0.00078 0.00000 0.00035 0.00000 0.00000 0.00000 0.00000
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00035 0.00000 0.00060 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00104 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00060 0.00000 -0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00035 0.00000 0.00078
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0067E-06; max= 4.6838E-05
-0.2500 0.5000 0.0000 1 5.55193E-11 kpt; spin; max resid(k); each band:
1.44E-12 6.75E-13 1.66E-13 4.88E-13 6.12E-13 8.52E-13 4.16E-12 1.02E-12
8.08E-13 1.47E-12 8.61E-12 7.43E-12 1.07E-11 1.45E-12 8.00E-12 2.36E-12
5.55E-11 1.31E-12 1.60E-11 2.67E-11
-0.2500 0.0000 0.0000 1 6.10068E-11 kpt; spin; max resid(k); each band:
1.38E-12 2.71E-13 2.75E-13 7.63E-13 7.55E-13 1.31E-12 3.41E-12 3.91E-13
3.91E-13 1.48E-12 1.19E-11 1.48E-11 1.53E-11 4.76E-12 2.30E-12 2.13E-12
5.51E-14 6.10E-11 9.19E-12 1.14E-11
-0.2500 0.5000 0.0000 2 4.68375E-05 kpt; spin; max resid(k); each band:
2.37E-11 5.04E-11 4.47E-11 1.65E-11 1.40E-10 3.23E-12 2.20E-11 3.18E-12
3.76E-12 2.18E-11 3.09E-11 3.15E-11 3.23E-11 2.01E-11 3.58E-11 4.02E-10
6.11E-10 2.59E-07 4.68E-05 9.02E-06
-0.2500 0.0000 0.0000 2 2.44094E-05 kpt; spin; max resid(k); each band:
4.12E-11 4.49E-11 7.34E-11 2.38E-11 3.69E-11 5.26E-12 2.15E-11 1.39E-12
1.33E-12 2.05E-11 2.09E-11 2.21E-11 2.00E-11 2.70E-11 1.68E-11 2.68E-11
2.70E-11 6.98E-10 2.34E-09 2.44E-05
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 2.59296832209100 2.59296832209100 2.59296832209100
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= 9.800000000000 9.800000000000 9.800000000000 bohr
= 5.185936644182 5.185936644182 5.185936644182 angstroms
prteigrs : about to open file o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.23538 Average Vxc (hartree)= -0.39912
Magnetization (Bohr magneton)= 7.00000000E+00
Total spin up = 2.00000000E+01 Total spin down = 1.30000000E+01
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.49811 -4.49805 -4.49805 -4.49756 -4.49755 -1.18834 -0.45913 -0.42361
-0.41668 -0.34792 0.10791 0.12815 0.13022 0.21891 0.22008 0.22016
0.22237 0.22275 0.22570 0.22891
occupation numbers for kpt# 1
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
kpt# 2, nband= 20, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-4.49811 -4.49809 -4.49809 -4.49758 -4.49758 -1.19060 -0.45302 -0.41010
-0.41010 -0.34480 0.10132 0.12792 0.12792 0.21667 0.22119 0.22119
0.22519 0.22835 0.23016 0.23016
occupation numbers for kpt# 2
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
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.30139 -4.30134 -4.30133 -4.30076 -4.30076 -1.07864 -0.41982 -0.34537
-0.33516 -0.31115 0.11623 0.13379 0.13550 0.34320 0.43992 0.50699
0.52670 0.58013 0.59412 0.60192
occupation numbers for kpt# 1
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 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 20, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-4.30139 -4.30137 -4.30137 -4.30078 -4.30078 -1.08164 -0.41700 -0.32671
-0.32671 -0.30205 0.10900 0.13313 0.13313 0.37505 0.38981 0.43580
0.43580 0.53438 0.53438 0.59941
occupation numbers for kpt# 2
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 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
, Maximum= 1.6143E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.6096E+00 at reduced coord. 0.0000 0.0139 0.9861
, Minimum= 4.6683E-03 at reduced coord. 0.2500 0.2500 0.2500
,Next minimum= 4.6683E-03 at reduced coord. 0.7500 0.7500 0.7500
, Integrated= 3.3000E+01
Spin up density [el/Bohr^3]
, Maximum= 1.0291E+00 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 1.0257E+00 at reduced coord. 0.0000 0.0139 0.9861
, Minimum= 2.8309E-03 at reduced coord. 0.2500 0.2500 0.2500
,Next minimum= 2.8309E-03 at reduced coord. 0.7500 0.7500 0.7500
, Integrated= 2.0000E+01
Spin down density [el/Bohr^3]
, Maximum= 5.8522E-01 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 5.8387E-01 at reduced coord. 0.0000 0.0139 0.9861
, Minimum= 1.8374E-03 at reduced coord. 0.2500 0.2500 0.2500
,Next minimum= 1.8374E-03 at reduced coord. 0.7500 0.7500 0.7500
, Integrated= 1.3000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
, Maximum= 4.4386E-01 at reduced coord. 0.0000 0.0000 0.0000
,Next maximum= 4.4184E-01 at reduced coord. 0.0000 0.0139 0.9861
, Minimum= -1.6756E-02 at reduced coord. 0.5139 0.5000 0.4306
,Next minimum= -1.6756E-02 at reduced coord. 0.5556 0.5000 0.4306
, Integrated= 7.0000E+00
Relative magnetization (=zeta, between -1 and 1)
, Maximum= 3.1921E-01 at reduced coord. 0.1250 0.8750 0.8750
,Next maximum= 3.1921E-01 at reduced coord. 0.8750 0.1250 0.8750
, Minimum= -1.8215E-02 at reduced coord. 0.5278 0.5278 0.4028
,Next minimum= -1.8215E-02 at reduced coord. 0.5417 0.5278 0.4028
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.29794708852616E+01
Hartree energy = 6.44133030028526E+01
XC energy = -9.48348980628306E+00
Ewald energy = -1.96963925581001E+02
PspCore energy = 1.33423163662638E+01
Loc. psp. energy= -1.70082028106356E+02
Spherical terms = -1.05911998098227E+02
>>>>> Internal E= -3.71706351337489E+02
-kT*entropy = -2.13400405123715E-16
>>>>>>>>> Etotal= -3.71706351337489E+02
"Double-counting" decomposition of free energy:
Band energy = -4.69956631304233E+01
Ewald energy = -1.96963925581001E+02
PspCore energy = 1.33423163662638E+01
Dble-C XC-energy= -6.14699372659764E+01
Spherical terms = -7.96190695308996E+01
>>>>> Internal E= -3.71706279142037E+02
-kT*entropy = -2.13400405123715E-16
>>>> Etotal (DC)= -3.71706279142037E+02
>Total energy in eV = -1.01146442094444E+04
>Total DC energy in eV = -1.01146422449063E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.73278230E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.73278230E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.73278230E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3924E+01 GPa]
- sigma(1 1)= 1.39243239E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.39243239E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.39243239E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- nproc = 2
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
Unit cell volume ucvol= 2.3529800E+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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 120.000 => boxcut(ratio)= 2.10701
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
******************************************
DFT+U Method used: FLL
******************************************
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -57.259609232361 -5.726E+01 1.538E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3608E-01; max= 1.5376E+00
-0.2500 0.5000 0.0000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 1.47598E-01 kpt; spin; max resid(k); each band:
1.48E-01 2.95E-02 2.95E-02 6.38E-02 6.38E-02 4.74E-05 4.91E-02 4.55E-03
4.55E-03 5.22E-02 9.21E-02 3.93E-02 3.93E-02 5.20E-03 4.32E-02 4.32E-02
9.54E-04 3.49E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 2.37996E-01 kpt; spin; max resid(k); each band:
4.04E-02 9.30E-02 7.22E-02 5.59E-02 7.37E-02 3.92E-05 1.62E-02 1.22E-02
8.94E-02 2.70E-02 2.74E-02 3.79E-02 2.38E-01 4.49E-03 1.14E-02 1.54E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 1.62141E-01 kpt; spin; max resid(k); each band:
4.04E-02 3.24E-02 1.30E-01 7.36E-02 5.65E-02 3.92E-05 1.62E-02 6.35E-02
5.04E-02 2.70E-02 2.74E-02 1.62E-01 1.00E-01 4.49E-03 1.00E-02 1.68E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 2.04638E-01 kpt; spin; max resid(k); each band:
4.04E-02 1.20E-01 4.39E-02 6.80E-02 6.77E-02 3.92E-05 1.62E-02 8.35E-02
2.45E-02 2.70E-02 2.74E-02 2.05E-01 6.31E-02 4.49E-03 1.89E-02 8.00E-03
1.56E-01 1.74E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 9.24136E-01 kpt; spin; max resid(k); each band:
9.24E-01 1.69E-01 1.75E-01 2.00E-01 2.00E-01 4.86E-05 1.67E-02 8.75E-03
8.75E-03 3.52E-02 9.82E-02 6.28E-03 6.28E-03 1.28E-01 6.92E-02 8.31E-03
8.35E-03 5.62E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 8.84826E-01 kpt; spin; max resid(k); each band:
8.68E-01 8.24E-01 8.85E-01 2.06E-01 4.39E-01 3.86E-05 1.83E-02 3.22E-03
2.00E-02 2.35E-02 2.15E-02 8.18E-03 7.01E-02 2.55E-02 4.90E-02 1.03E-01
1.52E-01 5.96E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 2 8.68120E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.01E-01 7.76E-01 4.69E-01 2.13E-01 3.84E-05 1.82E-02 1.40E-02
1.12E-02 2.35E-02 2.13E-02 5.24E-02 3.83E-02 2.57E-02 4.91E-02 6.73E-02
1.67E-01 3.50E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 2 9.64545E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.73E-01 9.65E-01 3.58E-01 3.01E-01 3.85E-05 1.83E-02 1.87E-02
5.95E-03 2.35E-02 2.15E-02 6.42E-02 2.04E-02 2.54E-02 4.89E-02 1.76E-01
1.16E-02 4.49E-02-1.00E-01-1.00E-01
dfpt_looppert : ek2= 8.1390323674E+01
f-sum rule ratio= 5.1426096032E-01
prteigrs : about to open file tmp_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00332 -0.12404 0.06544
0.03069 0.15598 -0.23105 -0.09271 -0.10012 -0.00313 -0.01854 -0.01221
0.00764 0.01110 -0.01057 -0.03432
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00096
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.01079 0.17497 0.01010
0.01010 -0.14535 0.21078 0.09076 0.09076 -0.01117 0.02109 0.02109
-0.00082 0.04110 0.05132 0.05132
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00332 0.12404 -0.06544
-0.03069 -0.15598 0.23105 0.09271 0.10012 0.00313 0.01854 0.01221
-0.00764 -0.01110 0.01057 0.03432
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00360 -0.05832 -0.00337
-0.00337 0.04845 -0.07026 -0.03025 -0.03025 0.00372 -0.00703 -0.00703
0.00027 -0.01370 -0.01711 -0.01711
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00096
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00097
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00360 0.05832 0.00337
0.00337 -0.04845 0.07026 0.03025 0.03025 -0.00372 0.00703 0.00703
-0.00027 0.01370 0.01711 0.01711
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00365 -0.03712 -0.04527
0.00999 0.05479 -0.06970 0.01277 -0.07759 -0.00289 -0.00746 -0.00147
0.00234 0.00317 -0.02057 -0.03239
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00332 -0.12404 0.06544
0.03069 0.15598 -0.23105 -0.09271 -0.10012 -0.00313 -0.01854 -0.01221
0.00764 0.01110 -0.01057 -0.03432
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00096
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00360 0.05832 0.00337
0.00337 -0.04845 0.07026 0.03025 0.03025 -0.00372 0.00703 0.00703
-0.00027 0.01370 0.01711 0.01711
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00430 -0.13946 0.10467
0.04074 0.15583 -0.23978 -0.11789 -0.12743 0.43151 -0.15944 0.17497
-0.22762 -0.12310 0.16333 -0.07011
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03304 -0.03590
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.01442 0.15289 0.01125
0.01125 -0.10284 0.22233 0.12060 0.12060 -0.14909 -0.40386 -0.30082
-0.30082 -0.33309 -0.33309 -0.25337
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00430 0.13946 -0.10467
-0.04074 -0.15583 0.23978 0.11789 0.12743 -0.43151 0.15944 -0.17497
0.22762 0.12310 -0.16333 0.07011
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00481 -0.05096 -0.00375
-0.00375 0.03428 -0.07411 -0.04020 -0.04020 0.04970 0.13462 0.10027
0.10027 0.11103 0.11103 0.08456
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03304 0.03590
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03457 -0.03779
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00481 0.05096 0.00375
0.00375 -0.03428 0.07411 0.04020 0.04020 -0.04970 -0.13462 -0.10027
-0.10027 -0.11103 -0.11103 -0.08439
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00491 -0.04178 -0.05873
0.01418 0.06137 -0.08148 0.02142 -0.09931 0.30179 -0.01905 0.05982
0.00373 0.07370 0.23094 0.00358
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00430 -0.13946 0.10467
0.04074 0.15583 -0.23978 -0.11789 -0.12743 0.43151 -0.15944 0.17497
-0.22762 -0.12310 0.16333 -0.07011
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03304 -0.03590
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00481 0.05096 0.00375
0.00375 -0.03428 0.07411 0.04020 0.04020 -0.04970 -0.13462 -0.10027
-0.10027 -0.11103 -0.11103 -0.08442
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.58029560E+01 eigvalue= 1.58469986E+01 local= -1.59881801E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.18558660E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.74744630E+00 enl0= 3.06940343E+00 enl1= -6.08823675E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.72596092E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -6.68531678E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5725960923E+02 Ha. Also 2DEtotal= -0.155811320650E+04 eV
( non-var. 2DEtotal : -5.8054433515E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -57.259609232035 -5.726E+01 1.538E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3608E-01; max= 1.5376E+00
-0.2500 0.5000 0.0000 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 2.37996E-01 kpt; spin; max resid(k); each band:
4.04E-02 9.30E-02 7.22E-02 5.59E-02 7.37E-02 3.92E-05 1.62E-02 1.22E-02
8.94E-02 2.70E-02 2.74E-02 3.79E-02 2.38E-01 4.49E-03 1.14E-02 1.54E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 1.47598E-01 kpt; spin; max resid(k); each band:
1.48E-01 2.95E-02 2.95E-02 6.38E-02 6.38E-02 4.74E-05 4.91E-02 4.55E-03
4.55E-03 5.22E-02 9.21E-02 3.93E-02 3.93E-02 5.20E-03 4.32E-02 4.32E-02
9.54E-04 3.49E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 2.04638E-01 kpt; spin; max resid(k); each band:
4.04E-02 1.20E-01 4.39E-02 6.80E-02 6.77E-02 3.92E-05 1.62E-02 8.35E-02
2.45E-02 2.70E-02 2.74E-02 2.05E-01 6.31E-02 4.49E-03 1.89E-02 8.00E-03
1.56E-01 1.74E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 1.62141E-01 kpt; spin; max resid(k); each band:
4.04E-02 3.24E-02 1.30E-01 7.36E-02 5.65E-02 3.92E-05 1.62E-02 6.35E-02
5.04E-02 2.70E-02 2.74E-02 1.62E-01 1.00E-01 4.49E-03 1.00E-02 1.68E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 8.84826E-01 kpt; spin; max resid(k); each band:
8.68E-01 8.24E-01 8.85E-01 2.06E-01 4.39E-01 3.86E-05 1.83E-02 3.22E-03
2.00E-02 2.35E-02 2.15E-02 8.18E-03 7.01E-02 2.55E-02 4.90E-02 1.03E-01
1.52E-01 5.96E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 9.24136E-01 kpt; spin; max resid(k); each band:
9.24E-01 1.69E-01 1.75E-01 2.00E-01 2.00E-01 4.86E-05 1.67E-02 8.75E-03
8.75E-03 3.52E-02 9.82E-02 6.28E-03 6.28E-03 1.28E-01 6.92E-02 8.31E-03
8.35E-03 5.62E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 2 9.64545E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.73E-01 9.65E-01 3.58E-01 3.01E-01 3.85E-05 1.83E-02 1.87E-02
5.95E-03 2.35E-02 2.15E-02 6.42E-02 2.04E-02 2.54E-02 4.89E-02 1.76E-01
1.16E-02 4.49E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 2 8.68120E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.01E-01 7.76E-01 4.69E-01 2.13E-01 3.84E-05 1.82E-02 1.40E-02
1.12E-02 2.35E-02 2.13E-02 5.24E-02 3.83E-02 2.57E-02 4.91E-02 6.73E-02
1.67E-01 3.50E-02-1.00E-01-1.00E-01
dfpt_looppert : ek2= 8.1390323674E+01
f-sum rule ratio= 5.1426096031E-01
prteigrs : about to open file tmp_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00332 -0.12404 0.06544
0.03069 0.15598 -0.23105 -0.09271 -0.10012 -0.00313 -0.01854 -0.01221
0.00764 0.01110 -0.01057 -0.03432
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00097
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00360 -0.05832 -0.00337
-0.00337 0.04845 -0.07026 -0.03025 -0.03025 0.00372 -0.00703 -0.00703
0.00027 -0.01370 -0.01711 -0.01711
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00096
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00096
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00097
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.01079 0.17497 0.01010
0.01010 -0.14535 0.21078 0.09076 0.09076 -0.01117 0.02109 0.02109
-0.00082 0.04110 0.05132 0.05132
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00332 0.12404 -0.06544
-0.03069 -0.15598 0.23105 0.09271 0.10012 0.00313 0.01854 0.01221
-0.00764 -0.01110 0.01057 0.03432
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00360 0.05832 0.00337
0.00337 -0.04845 0.07026 0.03025 0.03025 -0.00372 0.00703 0.00703
-0.00027 0.01370 0.01711 0.01711
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00096
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00365 -0.03712 -0.04527
0.00999 0.05479 -0.06970 0.01277 -0.07759 -0.00289 -0.00746 -0.00147
0.00234 0.00317 -0.02057 -0.03239
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00332 -0.12404 0.06544
0.03069 0.15598 -0.23105 -0.09271 -0.10012 -0.00313 -0.01854 -0.01221
0.00764 0.01110 -0.01057 -0.03432
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00360 0.05832 0.00337
0.00337 -0.04845 0.07026 0.03025 0.03025 -0.00372 0.00703 0.00703
-0.00027 0.01370 0.01711 0.01711
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00430 -0.13946 0.10467
0.04074 0.15583 -0.23978 -0.11789 -0.12743 0.43151 -0.15944 0.17497
-0.22762 -0.12310 0.16333 -0.07011
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03457 -0.03779
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00481 -0.05096 -0.00375
-0.00375 0.03428 -0.07411 -0.04020 -0.04020 0.04970 0.13462 0.10027
0.10027 0.11103 0.11103 0.08456
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03304 0.03590
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03304 0.03590
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03457 -0.03779
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.01442 0.15289 0.01125
0.01125 -0.10284 0.22233 0.12060 0.12060 -0.14909 -0.40386 -0.30082
-0.30082 -0.33309 -0.33309 -0.25337
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00430 0.13946 -0.10467
-0.04074 -0.15583 0.23978 0.11789 0.12743 -0.43151 0.15944 -0.17497
0.22762 0.12310 -0.16333 0.07011
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00481 0.05096 0.00375
0.00375 -0.03428 0.07411 0.04020 0.04020 -0.04970 -0.13462 -0.10027
-0.10027 -0.11103 -0.11103 -0.08442
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03304 -0.03590
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00491 -0.04178 -0.05873
0.01418 0.06137 -0.08148 0.02142 -0.09931 0.30179 -0.01905 0.05982
0.00373 0.07370 0.23094 0.00358
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00430 -0.13946 0.10467
0.04074 0.15583 -0.23978 -0.11789 -0.12743 0.43151 -0.15944 0.17497
-0.22762 -0.12310 0.16333 -0.07011
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00481 0.05096 0.00375
0.00375 -0.03428 0.07411 0.04020 0.04020 -0.04970 -0.13462 -0.10027
-0.10027 -0.11103 -0.11103 -0.08439
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.58029560E+01 eigvalue= 1.58469986E+01 local= -1.59881801E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.18558660E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.74744630E+00 enl0= 3.06940343E+00 enl1= -6.08823675E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.72596092E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -6.68531678E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5725960923E+02 Ha. Also 2DEtotal= -0.155811320649E+04 eV
( non-var. 2DEtotal : -5.8054433515E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -57.259609231709 -5.726E+01 1.538E+00 0.000E+00
At SCF step 1 vres2 = 0.00E+00 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3608E-01; max= 1.5376E+00
-0.2500 0.5000 0.0000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 2.04638E-01 kpt; spin; max resid(k); each band:
4.04E-02 1.20E-01 4.39E-02 6.80E-02 6.77E-02 3.92E-05 1.62E-02 8.35E-02
2.45E-02 2.70E-02 2.74E-02 2.05E-01 6.31E-02 4.49E-03 1.89E-02 8.00E-03
1.56E-01 1.74E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 1.62141E-01 kpt; spin; max resid(k); each band:
4.04E-02 3.24E-02 1.30E-01 7.36E-02 5.65E-02 3.92E-05 1.62E-02 6.35E-02
5.04E-02 2.70E-02 2.74E-02 1.62E-01 1.00E-01 4.49E-03 1.00E-02 1.68E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.97678E-01 kpt; spin; max resid(k); each band:
5.88E-02 3.57E-02 1.18E-01 6.03E-02 8.03E-02 2.93E-05 1.45E-02 2.60E-02
6.42E-02 2.36E-02 4.75E-02 4.81E-02 1.98E-01 3.16E-02 7.81E-03 3.48E-02
6.07E-02 5.42E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 2.37996E-01 kpt; spin; max resid(k); each band:
4.04E-02 9.30E-02 7.22E-02 5.59E-02 7.37E-02 3.92E-05 1.62E-02 1.22E-02
8.94E-02 2.70E-02 2.74E-02 3.79E-02 2.38E-01 4.49E-03 1.14E-02 1.54E-02
1.56E-01 1.74E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.56627E-01 kpt; spin; max resid(k); each band:
6.30E-02 1.01E-01 2.54E-02 5.68E-02 4.73E-02 3.17E-05 1.13E-02 7.10E-02
1.49E-01 2.39E-02 1.57E-01 8.17E-02 2.58E-02 2.30E-02 4.99E-03 4.18E-02
6.49E-02 1.79E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 1.05945E-01 kpt; spin; max resid(k); each band:
6.83E-02 1.06E-01 2.67E-02 7.43E-02 6.71E-02 3.91E-05 4.73E-02 6.31E-03
7.62E-02 4.25E-02 5.96E-02 7.87E-02 1.81E-02 2.15E-02 1.06E-02 2.12E-02
7.51E-02 3.40E-02-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 1.47598E-01 kpt; spin; max resid(k); each band:
1.48E-01 2.95E-02 2.95E-02 6.38E-02 6.38E-02 4.74E-05 4.91E-02 4.55E-03
4.55E-03 5.22E-02 9.21E-02 3.93E-02 3.93E-02 5.20E-03 4.32E-02 4.32E-02
9.54E-04 3.49E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 9.64545E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.73E-01 9.65E-01 3.58E-01 3.01E-01 3.85E-05 1.83E-02 1.87E-02
5.95E-03 2.35E-02 2.15E-02 6.42E-02 2.04E-02 2.54E-02 4.89E-02 1.76E-01
1.16E-02 4.49E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 8.68120E-01 kpt; spin; max resid(k); each band:
8.68E-01 7.01E-01 7.76E-01 4.69E-01 2.13E-01 3.84E-05 1.82E-02 1.40E-02
1.12E-02 2.35E-02 2.13E-02 5.24E-02 3.83E-02 2.57E-02 4.91E-02 6.73E-02
1.67E-01 3.50E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 2 1.11570E+00 kpt; spin; max resid(k); each band:
1.12E+00 3.19E-01 1.05E+00 5.79E-01 8.62E-01 1.82E-04 1.74E-02 1.75E-02
1.99E-02 3.00E-02 1.96E-02 9.72E-02 7.31E-02 4.42E-02 1.11E-01 1.24E-01
1.14E-01 3.18E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 2 1.11043E+00 kpt; spin; max resid(k); each band:
1.11E+00 3.16E-01 1.06E+00 5.74E-01 8.65E-01 1.83E-04 1.74E-02 1.75E-02
1.99E-02 3.07E-02 1.99E-02 9.77E-02 7.35E-02 4.44E-02 1.12E-01 1.27E-01
1.13E-01 3.25E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 2 8.84826E-01 kpt; spin; max resid(k); each band:
8.68E-01 8.24E-01 8.85E-01 2.06E-01 4.39E-01 3.86E-05 1.83E-02 3.22E-03
2.00E-02 2.35E-02 2.15E-02 8.18E-03 7.01E-02 2.55E-02 4.90E-02 1.03E-01
1.52E-01 5.96E-02-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.53765E+00 kpt; spin; max resid(k); each band:
1.18E+00 1.54E+00 5.35E-01 2.94E-01 8.88E-01 2.49E-05 1.39E-02 3.27E-02
9.44E-03 3.01E-02 3.22E-02 1.24E-01 8.34E-02 6.81E-02 2.53E-02 1.48E-01
2.99E-02 1.06E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 2 1.27892E+00 kpt; spin; max resid(k); each band:
9.58E-01 1.25E+00 1.15E-01 1.28E+00 9.48E-01 3.95E-05 2.27E-02 1.39E-02
5.32E-03 6.16E-02 1.20E-01 4.15E-02 1.65E-02 6.03E-02 2.45E-01 2.15E-01
2.10E-01 1.26E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 2 9.24136E-01 kpt; spin; max resid(k); each band:
9.24E-01 1.69E-01 1.75E-01 2.00E-01 2.00E-01 4.86E-05 1.67E-02 8.75E-03
8.75E-03 3.52E-02 9.82E-02 6.28E-03 6.28E-03 1.28E-01 6.92E-02 8.31E-03
8.35E-03 5.62E-02-1.00E-01-1.00E-01
dfpt_looppert : ek2= 8.1390323674E+01
f-sum rule ratio= 5.1426096031E-01
prteigrs : about to open file tmp_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN UP:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00096
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00365 -0.03712 -0.04527
0.00999 0.05479 -0.06970 0.01277 -0.07759 -0.00289 -0.00746 -0.00147
0.00234 0.00317 -0.02057 -0.03239
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00360 -0.05832 -0.00337
-0.00337 0.04845 -0.07026 -0.03025 -0.03025 0.00372 -0.00703 -0.00703
0.00027 -0.01370 -0.01711 -0.01711
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00332 -0.12404 0.06544
0.03069 0.15598 -0.23105 -0.09271 -0.10012 -0.00313 -0.01854 -0.01221
0.00764 0.01110 -0.01057 -0.03432
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00096
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00360 -0.05832 -0.00337
-0.00337 0.04845 -0.07026 -0.03025 -0.03025 0.00372 -0.00703 -0.00703
0.00027 -0.01370 -0.01711 -0.01711
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00348 0.04346 -0.05536
-0.01035 -0.05060 0.08068 0.05274 0.01126 0.00012 0.00554 0.00537
-0.00265 -0.00397 -0.00500 0.00097
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00348 -0.04346 0.05536
0.01035 0.05060 -0.08068 -0.05274 -0.01126 -0.00012 -0.00554 -0.00537
0.00265 0.00397 0.00500 -0.00096
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00360 0.05832 0.00337
0.00337 -0.04845 0.07026 0.03025 0.03025 -0.00372 0.00703 0.00703
-0.00027 0.01370 0.01711 0.01711
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00332 0.12404 -0.06544
-0.03069 -0.15598 0.23105 0.09271 0.10012 0.00313 0.01854 0.01221
-0.00764 -0.01110 0.01057 0.03432
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00332 0.12404 -0.06544
-0.03069 -0.15598 0.23105 0.09271 0.10012 0.00313 0.01854 0.01221
-0.00764 -0.01110 0.01057 0.03432
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.00002 0.00003 0.00003 0.00002 0.00002 -0.00365 0.03712 0.04527
-0.00999 -0.05479 0.06970 -0.01277 0.07759 0.00289 0.00746 0.00147
-0.00234 -0.00317 0.02057 0.03239
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.00007 0.00004 0.00004 -0.00002 -0.00002 0.01079 -0.17497 -0.01010
-0.01010 0.14535 -0.21078 -0.09076 -0.09076 0.01117 -0.02109 -0.02109
0.00082 -0.04110 -0.05132 -0.05132
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points, SPIN DOWN:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 2, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03304 0.03590
kpt# 3, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00491 -0.04178 -0.05873
0.01418 0.06137 -0.08148 0.02142 -0.09931 0.30179 -0.01905 0.05982
0.00373 0.07370 0.23094 0.00358
kpt# 4, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00481 -0.05096 -0.00375
-0.00375 0.03428 -0.07411 -0.04020 -0.04020 0.04970 0.13462 0.10027
0.10027 0.11103 0.11103 0.08442
kpt# 5, nband= 20, wtk= 0.06250, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 6, nband= 20, wtk= 0.06250, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00430 -0.13946 0.10467
0.04074 0.15583 -0.23978 -0.11789 -0.12743 0.43151 -0.15944 0.17497
-0.22762 -0.12310 0.16333 -0.07011
kpt# 7, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03304 -0.03590
kpt# 8, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00481 -0.05096 -0.00375
-0.00375 0.03428 -0.07411 -0.04020 -0.04020 0.04970 0.13462 0.10027
0.10027 0.11103 0.11103 0.08439
kpt# 9, nband= 20, wtk= 0.06250, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00461 0.04884 -0.08170
-0.01328 -0.04723 0.07915 0.06965 0.01406 -0.06486 0.07020 -0.05757
0.11567 0.09840 0.03457 0.03779
kpt# 10, nband= 20, wtk= 0.06250, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00461 -0.04884 0.08170
0.01328 0.04723 -0.07915 -0.06965 -0.01406 0.06486 -0.07020 0.05757
-0.11567 -0.09840 -0.03304 -0.03590
kpt# 11, nband= 20, wtk= 0.06250, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00481 0.05096 0.00375
0.00375 -0.03428 0.07411 0.04020 0.04020 -0.04970 -0.13462 -0.10027
-0.10027 -0.11103 -0.11103 -0.08456
kpt# 12, nband= 20, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00430 0.13946 -0.10467
-0.04074 -0.15583 0.23978 0.11789 0.12743 -0.43151 0.15944 -0.17497
0.22762 0.12310 -0.16333 0.07011
kpt# 13, nband= 20, wtk= 0.06250, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 14, nband= 20, wtk= 0.06250, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00001 0.00002 0.00001 -0.00002 0.00003 0.00430 0.13946 -0.10467
-0.04074 -0.15583 0.23978 0.11789 0.12743 -0.43151 0.15944 -0.17497
0.22762 0.12310 -0.16333 0.07011
kpt# 15, nband= 20, wtk= 0.06250, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
-0.00001 0.00003 0.00003 0.00001 0.00002 -0.00491 0.04178 0.05873
-0.01418 -0.06137 0.08148 -0.02142 0.09931 -0.30179 0.01905 -0.05982
-0.00373 -0.07370 -0.23094 -0.00358
kpt# 16, nband= 20, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.00006 0.00004 0.00004 -0.00002 -0.00002 0.01442 -0.15289 -0.01125
-0.01125 0.10284 -0.22233 -0.12060 -0.12060 0.14909 0.40386 0.30082
0.30082 0.33309 0.33309 0.25337
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.58029560E+01 eigvalue= 1.58469986E+01 local= -1.59881801E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.18558660E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.74744630E+00 enl0= 3.06940343E+00 enl1= -6.08823675E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.72596092E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -6.68531678E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5725960923E+02 Ha. Also 2DEtotal= -0.155811320648E+04 eV
( non-var. 2DEtotal : -5.8054433514E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- nproc = 2
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
Unit cell volume ucvol= 2.3529800E+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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 120.000 => boxcut(ratio)= 2.10701
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
******************************************
DFT+U Method used: FLL
******************************************
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
================================================================================
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 7 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 8 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 9 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 10 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 11 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 12 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 13 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 14 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 15 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 16 by node 1
-dfpt_looppert : read the ddk wavefunctions from file: o_DS2_1WF7
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -44.462257773712 -4.446E+01 7.024E+01 1.261E+05
ETOT 2 -47.366977664694 -2.905E+00 2.419E+01 7.209E+03
ETOT 3 -47.924559722494 -5.576E-01 4.973E+00 2.013E+03
ETOT 4 -48.001301503491 -7.674E-02 2.699E+00 1.683E+02
ETOT 5 -48.011355189081 -1.005E-02 1.506E+00 1.886E+01
ETOT 6 -48.012638552045 -1.283E-03 4.843E-01 1.953E+00
ETOT 7 -48.012812755412 -1.742E-04 2.691E-01 3.652E-02
ETOT 8 -48.012822135227 -9.380E-06 9.246E-02 2.291E-02
ETOT 9 -48.012821944745 1.905E-07 4.941E-02 2.303E-02
ETOT 10 -48.012822902324 -9.576E-07 1.989E-02 4.943E-03
ETOT 11 -48.012823318442 -4.161E-07 9.502E-03 3.028E-03
ETOT 12 -48.012823575452 -2.570E-07 4.318E-03 6.479E-04
ETOT 13 -48.012823653968 -7.852E-08 1.898E-03 6.321E-04
ETOT 14 -48.012823707231 -5.326E-08 8.994E-04 3.444E-05
ETOT 15 -48.012823715542 -8.311E-09 3.891E-04 1.766E-04
ETOT 16 -48.012823725544 -1.000E-08 1.873E-04 1.182E-06
ETOT 17 -48.012823726050 -5.057E-10 8.109E-05 5.803E-05
ETOT 18 -48.012823727738 -1.689E-09 3.943E-05 1.557E-05
ETOT 19 -48.012823727615 1.231E-10 1.710E-05 3.290E-05
ETOT 20 -48.012823728104 -4.886E-10 8.396E-06 1.906E-05
ETOT 21 -48.012823727952 1.519E-10 3.644E-06 2.658E-05
ETOT 22 -48.012823728095 -1.437E-10 1.805E-06 2.190E-05
ETOT 23 -48.012823728016 7.977E-11 7.830E-07 2.484E-05
ETOT 24 -48.012823728064 -4.788E-11 3.911E-07 2.303E-05
ETOT 25 -48.012823728002 6.170E-11 1.694E-07 2.456E-05
-open ddk wf file :o_DS2_1WF7
-open ddk wf file :o_DS2_1WF8
-open ddk wf file :o_DS2_1WF9
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
potential residual= 2.456E-05 exceeds tolvrs= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.0000E-02; max= 1.6944E-07
-0.2500 0.5000 0.0000 1 4.25206E-14 kpt; spin; max resid(k); each band:
3.71E-16 3.63E-16 3.62E-16 3.58E-16 3.99E-16 1.25E-14 6.92E-15 5.88E-16
2.39E-16 8.69E-15 8.21E-15 4.15E-15 1.52E-15 1.13E-16 4.25E-14 5.89E-15
8.80E-15 6.55E-16-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 3.32441E-14 kpt; spin; max resid(k); each band:
3.91E-16 3.56E-16 3.49E-16 3.24E-16 4.11E-16 1.21E-14 7.60E-15 5.81E-16
3.47E-16 7.90E-15 8.21E-15 4.14E-15 1.52E-15 1.13E-16 3.32E-14 5.87E-15
8.80E-15 6.50E-16-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 3.72648E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.23E-16 4.17E-16 1.19E-14 7.22E-15 5.81E-16
2.38E-16 7.73E-15 8.21E-15 4.14E-15 1.53E-15 1.27E-16 3.73E-14 5.89E-15
8.81E-15 7.48E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.21151E-14 kpt; spin; max resid(k); each band:
4.08E-16 3.26E-16 3.27E-16 6.53E-16 6.09E-16 1.20E-14 8.28E-15 2.38E-16
2.38E-16 8.31E-15 7.51E-15 2.05E-15 2.27E-15 3.21E-14 1.62E-15 1.62E-15
2.51E-16 7.66E-16-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.31768E-14 kpt; spin; max resid(k); each band:
3.91E-16 3.56E-16 3.48E-16 3.24E-16 4.00E-16 1.21E-14 7.60E-15 5.81E-16
3.48E-16 7.91E-15 8.21E-15 4.14E-15 1.52E-15 1.13E-16 3.32E-14 5.87E-15
8.80E-15 6.51E-16-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.73211E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.24E-16 4.17E-16 1.17E-14 7.17E-15 5.81E-16
2.38E-16 7.72E-15 8.21E-15 4.14E-15 1.53E-15 1.28E-16 3.73E-14 5.89E-15
8.81E-15 7.47E-16-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 4.24761E-14 kpt; spin; max resid(k); each band:
3.72E-16 3.62E-16 3.62E-16 3.58E-16 3.97E-16 1.25E-14 6.91E-15 5.88E-16
2.40E-16 8.68E-15 8.21E-15 4.15E-15 1.52E-15 1.13E-16 4.25E-14 5.89E-15
8.80E-15 6.50E-16-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.32707E-14 kpt; spin; max resid(k); each band:
3.61E-16 3.94E-16 3.84E-16 5.98E-16 6.07E-16 1.29E-14 8.36E-15 2.94E-16
2.68E-16 8.23E-15 7.51E-15 2.11E-15 1.99E-15 3.33E-14 3.06E-15 2.80E-15
2.52E-16 7.88E-16-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 3.72279E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.24E-16 4.17E-16 1.18E-14 7.23E-15 5.81E-16
2.39E-16 7.77E-15 8.21E-15 4.14E-15 1.53E-15 1.27E-16 3.72E-14 5.88E-15
8.81E-15 7.45E-16-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 3.72251E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.24E-16 4.17E-16 1.18E-14 7.19E-15 5.81E-16
2.39E-16 7.69E-15 8.21E-15 4.14E-15 1.53E-15 1.28E-16 3.72E-14 5.88E-15
8.81E-15 7.45E-16-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 3.32793E-14 kpt; spin; max resid(k); each band:
3.61E-16 3.64E-16 4.08E-16 6.08E-16 5.98E-16 1.29E-14 7.86E-15 2.38E-16
2.25E-16 8.22E-15 7.51E-15 2.03E-15 2.21E-15 3.33E-14 3.13E-15 1.85E-15
2.52E-16 7.88E-16-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.33191E-14 kpt; spin; max resid(k); each band:
3.91E-16 3.56E-16 3.50E-16 3.24E-16 4.12E-16 1.21E-14 7.60E-15 5.81E-16
3.47E-16 7.90E-15 8.21E-15 4.14E-15 1.52E-15 1.13E-16 3.33E-14 5.87E-15
8.80E-15 9.77E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 4.25525E-14 kpt; spin; max resid(k); each band:
3.71E-16 3.63E-16 3.62E-16 3.58E-16 4.01E-16 1.25E-14 6.92E-15 5.88E-16
2.39E-16 8.67E-15 8.22E-15 4.15E-15 1.52E-15 1.12E-16 4.26E-14 5.89E-15
8.80E-15 6.50E-16-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 3.73622E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.24E-16 4.18E-16 1.17E-14 7.18E-15 5.81E-16
2.40E-16 7.74E-15 8.21E-15 4.14E-15 1.53E-15 1.27E-16 3.74E-14 5.89E-15
8.81E-15 7.46E-16-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 3.72996E-14 kpt; spin; max resid(k); each band:
4.46E-16 3.12E-16 4.42E-16 3.23E-16 4.18E-16 1.19E-14 7.18E-15 5.81E-16
2.40E-16 7.67E-15 8.21E-15 4.14E-15 1.53E-15 1.28E-16 3.73E-14 5.89E-15
8.81E-15 7.41E-16-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.32373E-14 kpt; spin; max resid(k); each band:
3.61E-16 4.05E-16 3.68E-16 6.12E-16 6.11E-16 1.29E-14 8.36E-15 2.60E-16
2.43E-16 8.23E-15 7.51E-15 2.01E-15 2.13E-15 3.32E-14 2.96E-15 1.62E-15
2.52E-16 7.88E-16-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 7.54549E-09 kpt; spin; max resid(k); each band:
1.59E-15 1.97E-15 1.48E-15 1.73E-15 2.13E-15 2.77E-14 5.24E-14 3.92E-15
2.56E-16 4.42E-14 1.52E-15 5.71E-15 2.46E-15 2.65E-15 2.66E-14 2.99E-14
2.37E-14 7.55E-09-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 1.69438E-07 kpt; spin; max resid(k); each band:
1.90E-15 1.88E-15 2.04E-15 1.24E-15 2.19E-15 2.71E-14 5.16E-14 3.99E-15
2.55E-16 4.42E-14 1.52E-15 5.70E-15 2.46E-15 2.65E-15 2.67E-14 2.06E-14
1.47E-14 1.69E-07-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 2 1.60884E-07 kpt; spin; max resid(k); each band:
2.12E-15 2.47E-15 2.75E-15 2.17E-15 1.96E-15 2.76E-14 5.17E-14 3.93E-15
2.61E-16 4.39E-14 1.52E-15 5.72E-15 2.46E-15 2.64E-15 2.66E-14 2.57E-14
6.44E-14 1.61E-07-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 6.53685E-14 kpt; spin; max resid(k); each band:
4.93E-15 5.39E-16 5.27E-16 1.14E-15 1.14E-15 1.69E-14 4.74E-14 3.55E-15
3.54E-15 4.34E-14 2.84E-15 1.62E-15 1.62E-15 8.49E-15 9.72E-15 1.51E-15
1.51E-15 6.54E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 1.69333E-07 kpt; spin; max resid(k); each band:
1.92E-15 1.88E-15 2.00E-15 1.23E-15 2.21E-15 2.70E-14 5.16E-14 3.99E-15
2.55E-16 4.42E-14 1.52E-15 5.70E-15 2.46E-15 2.65E-15 2.67E-14 2.06E-14
1.47E-14 1.69E-07-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 2 1.55323E-07 kpt; spin; max resid(k); each band:
2.11E-15 2.45E-15 2.80E-15 2.16E-15 1.97E-15 2.76E-14 5.17E-14 3.93E-15
2.61E-16 4.39E-14 1.52E-15 5.72E-15 2.46E-15 2.64E-15 2.67E-14 2.51E-14
6.42E-14 1.55E-07-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 2 7.54188E-09 kpt; spin; max resid(k); each band:
1.57E-15 1.97E-15 1.48E-15 1.72E-15 2.14E-15 2.76E-14 5.24E-14 3.92E-15
2.56E-16 4.42E-14 1.52E-15 5.71E-15 2.46E-15 2.65E-15 2.66E-14 2.99E-14
2.37E-14 7.54E-09-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 2.28884E-13 kpt; spin; max resid(k); each band:
4.19E-15 1.91E-15 1.45E-15 8.05E-16 9.76E-16 2.61E-14 5.13E-14 2.12E-15
3.40E-15 4.27E-14 2.84E-15 1.61E-15 1.52E-15 8.48E-15 9.72E-15 1.53E-15
1.53E-15 2.29E-13-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 2 1.60949E-07 kpt; spin; max resid(k); each band:
2.15E-15 2.43E-15 2.77E-15 2.09E-15 1.98E-15 2.76E-14 5.18E-14 3.93E-15
2.61E-16 4.38E-14 1.52E-15 5.72E-15 2.47E-15 2.65E-15 2.66E-14 2.60E-14
6.41E-14 1.61E-07-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 2 1.55363E-07 kpt; spin; max resid(k); each band:
2.13E-15 2.41E-15 2.79E-15 2.09E-15 1.98E-15 2.76E-14 5.19E-14 3.93E-15
2.61E-16 4.39E-14 1.52E-15 5.71E-15 2.47E-15 2.65E-15 2.66E-14 2.54E-14
6.38E-14 1.55E-07-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 2 1.64141E-13 kpt; spin; max resid(k); each band:
4.14E-15 1.02E-15 2.89E-15 1.00E-15 8.01E-16 2.61E-14 5.13E-14 1.78E-15
4.71E-15 4.27E-14 2.84E-15 1.54E-15 1.56E-15 8.49E-15 9.72E-15 1.51E-15
1.53E-15 1.64E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 2 1.69386E-07 kpt; spin; max resid(k); each band:
1.93E-15 1.89E-15 1.99E-15 1.22E-15 2.21E-15 2.70E-14 5.16E-14 3.99E-15
2.54E-16 4.42E-14 1.52E-15 5.70E-15 2.46E-15 2.64E-15 2.67E-14 2.06E-14
1.47E-14 1.69E-07-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 2 7.54485E-09 kpt; spin; max resid(k); each band:
1.59E-15 1.98E-15 1.48E-15 1.75E-15 2.14E-15 2.76E-14 5.24E-14 3.92E-15
2.55E-16 4.42E-14 1.52E-15 5.71E-15 2.47E-15 2.65E-15 2.66E-14 2.99E-14
2.40E-14 7.54E-09-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.60898E-07 kpt; spin; max resid(k); each band:
2.12E-15 2.47E-15 2.77E-15 2.15E-15 1.97E-15 2.76E-14 5.17E-14 3.93E-15
2.61E-16 4.39E-14 1.52E-15 5.72E-15 2.46E-15 2.64E-15 2.67E-14 2.56E-14
6.44E-14 1.61E-07-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 2 1.55305E-07 kpt; spin; max resid(k); each band:
2.11E-15 2.46E-15 2.76E-15 2.16E-15 1.98E-15 2.75E-14 5.17E-14 3.93E-15
2.61E-16 4.40E-14 1.52E-15 5.72E-15 2.47E-15 2.64E-15 2.66E-14 2.50E-14
6.42E-14 1.55E-07-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 2 2.00689E-13 kpt; spin; max resid(k); each band:
4.14E-15 2.92E-15 1.41E-15 1.05E-15 9.88E-16 2.62E-14 5.13E-14 1.66E-15
3.26E-15 4.27E-14 2.84E-15 1.52E-15 1.59E-15 8.48E-15 9.72E-15 1.52E-15
1.49E-15 2.01E-13-1.00E-01-1.00E-01
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.54163521E+01 eigvalue= -8.26145065E+00 local= -3.25794963E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -9.60260715E+01 Hartree= 6.33444034E+00 xc= -3.15136045E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88650526E+01 enl0= 1.45289722E+00 enl1= 0.00000000E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= -6.31871626E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.80128237E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4801282373E+02 Ha. Also 2DEtotal= -0.130649537667E+04 eV
( non-var. 2DEtotal : -4.8013035727E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
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 4 -67.1776051947 0.0000000000
1 1 2 4 -0.0036561244 0.0000000000
1 1 3 4 0.0036561244 0.0000000000
2 1 1 4 -0.0065260404 0.0000000000
2 1 2 4 -67.1747352786 0.0000000000
2 1 3 4 0.0065260404 0.0000000000
3 1 1 4 -0.0028699160 0.0000000000
3 1 2 4 0.0028699160 0.0000000000
3 1 3 4 -67.1710791542 0.0000000000
1 2 1 4 -37.8801396532 0.0000000000
1 2 2 4 0.0053944741 0.0000000000
1 2 3 4 -0.0053944741 0.0000000000
2 2 1 4 0.0118614035 0.0000000000
2 2 2 4 -37.8866065825 0.0000000000
2 2 3 4 -0.0118614035 0.0000000000
3 2 1 4 0.0064669294 0.0000000000
3 2 2 4 -0.0064669294 0.0000000000
3 2 3 4 -37.8920010566 0.0000000000
1 4 1 1 -67.1776051947 0.0000000000
1 4 2 1 -0.0065260404 0.0000000000
1 4 3 1 -0.0028699160 0.0000000000
1 4 1 2 -37.8801396532 0.0000000000
1 4 2 2 0.0118614035 0.0000000000
1 4 3 2 0.0064669294 0.0000000000
1 4 1 4 -48.0130357274 0.0000000000
1 4 2 4 16.0255996066 0.0000000000
1 4 3 4 15.9793360302 0.0000000000
2 4 1 1 -0.0036561244 0.0000000000
2 4 2 1 -67.1747352786 0.0000000000
2 4 3 1 0.0028699160 0.0000000000
2 4 1 2 0.0053944741 0.0000000000
2 4 2 2 -37.8866065825 0.0000000000
2 4 3 2 -0.0064669294 0.0000000000
2 4 1 4 16.0255996066 0.0000000000
2 4 2 4 -48.0130357274 0.0000000000
2 4 3 4 16.0081000905 0.0000000000
3 4 1 1 0.0036561244 0.0000000000
3 4 2 1 0.0065260404 0.0000000000
3 4 3 1 -67.1710791542 0.0000000000
3 4 1 2 -0.0053944741 0.0000000000
3 4 2 2 -0.0118614035 0.0000000000
3 4 3 2 -37.8920010566 0.0000000000
3 4 1 4 15.9793360302 0.0000000000
3 4 2 4 16.0081000905 0.0000000000
3 4 3 4 -48.0130357274 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 3.0790790653 -0.0000000000
1 4 2 4 -0.0000000000 -0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 -0.0000000000
2 4 2 4 3.0809476132 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
3 4 1 4 -0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 -0.0000000000
3 4 3 4 3.0779422757 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 16.3098474811 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -0.0317285156 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
2 1 2 4 16.3089339585 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -0.0296700280 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 3 4 16.3077701779 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 -0.0279529136 0.0000000000
================================================================================
== DATASET 4 ==================================================================
- nproc = 2
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.9000000 4.9000000 G(1)= -0.1020408 0.1020408 0.1020408
R(2)= 4.9000000 0.0000000 4.9000000 G(2)= 0.1020408 -0.1020408 0.1020408
R(3)= 4.9000000 4.9000000 0.0000000 G(3)= 0.1020408 0.1020408 -0.1020408
Unit cell volume ucvol= 2.3529800E+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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 30.000 => boxcut(ratio)= 2.10701
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 120.000 => boxcut(ratio)= 2.10701
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 3 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 4 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 5 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 7 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 8 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 9 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 10 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 11 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 12 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 13 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 14 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 15 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 16 1859
******************************************
DFT+U Method used: FLL
******************************************
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 2
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 6 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 3 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 4 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 5 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 3 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 4 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 5 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4519.8463181827 1.562E+04 1.271E+03 2.772E+08
ETOT 2 -1331.4449961771 -5.851E+03 5.818E+02 3.516E+06
ETOT 3 -2561.5443005226 -1.230E+03 2.517E+01 3.725E+06
ETOT 4 -2637.8345466431 -7.629E+01 2.534E+01 2.209E+06
ETOT 5 -2721.0349953104 -8.320E+01 1.356E+00 1.273E+03
ETOT 6 -2728.6703287793 -7.635E+00 2.018E+00 1.395E+04
ETOT 7 -2729.1031547587 -4.328E-01 1.990E-01 8.039E+03
ETOT 8 -2729.3899229600 -2.868E-01 2.678E-01 1.225E+03
ETOT 9 -2729.3152095722 7.471E-02 2.120E-02 3.282E+03
ETOT 10 -2729.3902663726 -7.506E-02 3.024E-02 1.489E+03
ETOT 11 -2729.4017611982 -1.149E-02 2.266E-03 1.220E+03
ETOT 12 -2729.4265797023 -2.482E-02 3.068E-03 5.702E+02
ETOT 13 -2729.4348801893 -8.300E-03 5.755E-04 3.664E+02
ETOT 14 -2729.4435539776 -8.674E-03 2.822E-04 1.428E+02
ETOT 15 -2729.4485317337 -4.978E-03 3.725E-04 4.057E+00
ETOT 16 -2729.4490521201 -5.204E-04 3.540E-05 3.473E+00
ETOT 17 -2729.4491810490 -1.289E-04 1.575E-05 1.990E+00
ETOT 18 -2729.4492303377 -4.929E-05 9.442E-06 5.491E-01
ETOT 19 -2729.4492308834 -5.457E-07 2.846E-06 1.127E+00
ETOT 20 -2729.4492531666 -2.228E-05 2.499E-06 3.631E-01
ETOT 21 -2729.4492658828 -1.272E-05 7.265E-07 4.018E-01
ETOT 22 -2729.4492766294 -1.075E-05 1.143E-06 7.221E-02
ETOT 23 -2729.4492811783 -4.549E-06 3.369E-07 1.219E-01
ETOT 24 -2729.4492829815 -1.803E-06 1.586E-07 5.419E-02
ETOT 25 -2729.4492831256 -1.441E-07 8.119E-08 7.741E-02
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
potential residual= 7.741E-02 exceeds tolvrs= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.0000E-02; max= 8.1186E-08
-0.2500 0.5000 0.0000 1 4.22695E-09 kpt; spin; max resid(k); each band:
8.74E-11 1.10E-10 9.96E-11 7.18E-11 1.12E-10 4.23E-09 2.99E-09 1.97E-10
1.31E-10 3.99E-09 1.88E-09 5.07E-10 2.17E-10 1.69E-11 1.84E-09 7.76E-10
8.62E-10 7.59E-11-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 6.82154E-09 kpt; spin; max resid(k); each band:
8.59E-11 1.10E-10 1.17E-10 1.10E-10 1.16E-10 4.53E-09 3.75E-09 1.86E-10
1.34E-10 6.82E-09 1.92E-09 5.20E-10 2.16E-10 1.71E-11 1.63E-09 7.72E-10
8.61E-10 7.19E-11-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 6.54418E-09 kpt; spin; max resid(k); each band:
1.27E-10 7.82E-11 1.41E-10 1.29E-10 1.56E-10 4.02E-09 4.29E-09 4.95E-11
6.28E-11 6.54E-09 1.73E-09 2.48E-10 2.58E-10 1.49E-09 1.81E-10 1.82E-10
2.20E-11 3.44E-10-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 7.04866E-09 kpt; spin; max resid(k); each band:
1.06E-10 8.66E-11 4.56E-11 8.44E-11 1.26E-10 4.27E-09 3.74E-09 2.02E-10
8.39E-11 7.05E-09 1.89E-09 5.15E-10 2.45E-10 1.10E-11 1.91E-09 7.67E-10
1.03E-09 4.57E-11-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 4.92891E-09 kpt; spin; max resid(k); each band:
5.02E-11 1.15E-10 8.68E-11 9.46E-11 1.48E-10 4.31E-09 3.34E-09 1.82E-10
2.07E-10 4.93E-09 1.74E-09 2.43E-10 2.35E-10 1.34E-09 1.96E-10 2.03E-10
3.05E-11 2.57E-10-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 4.49898E-09 kpt; spin; max resid(k); each band:
7.19E-11 4.64E-11 1.31E-10 3.71E-11 7.50E-11 4.50E-09 3.03E-09 1.78E-10
2.27E-10 4.02E-09 1.94E-09 5.22E-10 2.11E-10 2.28E-11 1.70E-09 8.08E-10
9.53E-10 7.95E-11-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 1.63902E-08 kpt; spin; max resid(k); each band:
2.57E-10 5.29E-10 4.06E-10 5.73E-10 3.87E-10 8.59E-09 1.23E-08 1.75E-09
1.19E-10 8.12E-09 9.79E-10 2.51E-09 8.63E-10 7.87E-10 5.50E-09 4.42E-09
3.36E-09 1.64E-08-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 2.84260E-08 kpt; spin; max resid(k); each band:
4.09E-10 5.37E-10 4.31E-10 3.46E-10 3.99E-10 9.44E-09 1.34E-08 1.60E-09
1.04E-10 8.04E-09 9.57E-10 2.53E-09 8.45E-10 8.00E-10 5.32E-09 4.71E-09
2.03E-09 2.84E-08-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 1.92817E-08 kpt; spin; max resid(k); each band:
5.72E-10 1.49E-10 4.77E-10 1.56E-10 1.62E-10 6.12E-09 1.93E-08 1.81E-10
1.81E-10 1.32E-08 1.70E-09 5.74E-10 6.10E-10 2.89E-09 2.94E-09 2.82E-10
2.83E-10 2.32E-09-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 8.11862E-08 kpt; spin; max resid(k); each band:
4.90E-10 1.93E-10 2.92E-10 4.96E-10 1.28E-10 6.79E-09 1.09E-08 1.68E-09
1.36E-10 9.22E-09 9.91E-10 2.53E-09 8.16E-10 8.54E-10 5.51E-09 4.62E-09
1.88E-09 8.12E-08-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 1.39446E-08 kpt; spin; max resid(k); each band:
2.81E-10 5.33E-10 2.47E-10 1.21E-10 1.86E-10 6.30E-09 1.39E-08 1.97E-10
2.17E-10 9.58E-09 1.76E-09 6.14E-10 6.47E-10 2.89E-09 2.78E-09 1.78E-10
3.44E-10 2.45E-09-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.56668E-08 kpt; spin; max resid(k); each band:
3.49E-10 2.77E-10 5.50E-10 3.58E-10 1.41E-10 5.68E-09 1.57E-08 1.63E-09
1.73E-10 8.41E-09 9.47E-10 2.46E-09 1.03E-09 7.35E-10 5.28E-09 4.77E-09
2.80E-09 9.05E-09-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.31263395E+03 eigvalue= 6.62673648E+03 local= -2.12768427E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.43585499E+03 Hartree= 3.55150123E+03 xc= -9.83628030E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.74363681E+02 enl0= -1.12709892E+03 enl1= -6.20669391E+02
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.58467534E+01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= 8.37141173E+03
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.88311873E+03 fr.nonlo= -1.61224672E+04 Ewald= 1.38486533E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.26760746E-08 frxc 2 = 9.67250444E-04
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 1.17281564E+04
Resulting in :
2DEtotal= -0.2729449283E+04 Ha. Also 2DEtotal= -0.742720921695E+05 eV
(2DErelax= 8.3714117293E+03 Ha. 2DEnonrelax= -1.1100861012E+04 Ha)
( non-var. 2DEtotal : -1.4009667948E+03 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 6 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 3 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 4 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 5 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 1 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 2 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 3 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 4 1845
-P-0000 - newkpt: read input wf with ikpt,npw= 2 1859, make ikpt,npw= 5 1859
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1845, make ikpt,npw= 6 1845
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.300000E+01 and 3.300000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 1859 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 1845 for ikpt= 1 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 2 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 3 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 4 by node 1
P newkpt: treating 20 bands with npw= 1859 for ikpt= 5 by node 1
P newkpt: treating 20 bands with npw= 1845 for ikpt= 6 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 309.30301379219 -1.184E+03 5.062E+01 1.342E+07
ETOT 2 37.660112119072 -2.716E+02 3.131E+00 7.370E+05
ETOT 3 19.640015204883 -1.802E+01 1.784E+00 3.820E+04
ETOT 4 18.708408818892 -9.316E-01 1.596E-01 2.199E+03
ETOT 5 18.616759426505 -9.165E-02 2.075E-02 4.742E+01
ETOT 6 18.613664578548 -3.095E-03 1.961E-02 2.189E+01
ETOT 7 18.612696224964 -9.684E-04 3.941E-03 2.985E-01
ETOT 8 18.612616169926 -8.006E-05 2.941E-03 4.232E-01
ETOT 9 18.612600142077 -1.603E-05 7.880E-04 9.530E-02
ETOT 10 18.612597657888 -2.484E-06 6.042E-04 3.177E-02
ETOT 11 18.612596435121 -1.223E-06 1.566E-04 8.500E-03
ETOT 12 18.612595759052 -6.761E-07 1.234E-04 8.217E-03
ETOT 13 18.612595289378 -4.697E-07 3.264E-05 6.096E-04
ETOT 14 18.612595139575 -1.498E-07 2.554E-05 1.638E-03
ETOT 15 18.612595057086 -8.249E-08 7.020E-06 2.218E-04
ETOT 16 18.612595022847 -3.424E-08 5.403E-06 2.208E-04
ETOT 17 18.612595017823 -5.025E-09 1.543E-06 3.249E-04
ETOT 18 18.612595002410 -1.541E-08 1.183E-06 3.133E-05
ETOT 19 18.612595012088 9.678E-09 3.377E-07 2.437E-04
ETOT 20 18.612595002817 -9.271E-09 2.606E-07 8.513E-05
ETOT 21 18.612595006123 3.306E-09 7.452E-08 1.685E-04
ETOT 22 18.612595002933 -3.191E-09 5.808E-08 1.061E-04
ETOT 23 18.612595003476 5.439E-10 1.667E-08 1.231E-04
ETOT 24 18.612595000163 -3.313E-09 1.319E-08 6.417E-05
ETOT 25 18.612595000639 4.752E-10 3.733E-09 7.788E-05
scprqt: WARNING -
nstep= 25 was not enough SCF cycles to converge;
potential residual= 7.788E-05 exceeds tolvrs= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.0000E-02; max= 3.7328E-09
-0.2500 0.5000 0.0000 1 1.75949E-12 kpt; spin; max resid(k); each band:
3.54E-14 3.86E-14 3.95E-14 3.56E-14 3.49E-14 1.69E-12 7.53E-13 1.26E-13
1.93E-14 1.76E-12 8.62E-13 3.52E-13 1.24E-13 5.77E-15 1.18E-12 5.41E-13
5.44E-13 2.89E-14-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 1.69027E-12 kpt; spin; max resid(k); each band:
3.47E-14 3.71E-14 4.19E-14 3.31E-14 3.52E-14 1.43E-12 7.50E-13 1.26E-13
1.92E-14 1.69E-12 8.62E-13 3.52E-13 1.24E-13 5.65E-15 1.19E-12 5.24E-13
6.22E-13 2.82E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 2.11109E-12 kpt; spin; max resid(k); each band:
3.70E-14 3.40E-14 3.58E-14 3.50E-14 3.69E-14 1.30E-12 8.69E-13 1.53E-14
1.51E-14 1.83E-12 7.66E-13 1.17E-13 1.17E-13 2.11E-12 8.25E-14 9.64E-14
1.07E-14 9.73E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.77906E-12 kpt; spin; max resid(k); each band:
3.43E-14 4.00E-14 4.29E-14 3.49E-14 3.85E-14 1.78E-12 7.54E-13 1.26E-13
1.86E-14 1.66E-12 8.62E-13 3.52E-13 1.23E-13 5.40E-15 1.16E-12 5.34E-13
6.77E-13 2.88E-14-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 2.17562E-12 kpt; spin; max resid(k); each band:
3.42E-14 3.55E-14 3.51E-14 3.52E-14 3.15E-14 1.10E-12 8.71E-13 1.37E-14
1.38E-14 2.01E-12 7.66E-13 1.17E-13 1.18E-13 2.18E-12 7.83E-14 9.63E-14
1.07E-14 9.67E-14-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.79212E-12 kpt; spin; max resid(k); each band:
3.50E-14 3.98E-14 3.68E-14 3.41E-14 3.79E-14 1.11E-12 7.35E-13 1.26E-13
1.69E-14 1.79E-12 8.63E-13 3.52E-13 1.24E-13 5.44E-15 1.18E-12 4.94E-13
2.83E-13 3.00E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 2 1.82024E-10 kpt; spin; max resid(k); each band:
8.66E-14 8.02E-14 8.85E-14 8.11E-14 1.19E-13 9.26E-12 9.18E-12 1.02E-12
9.61E-14 6.79E-12 7.58E-13 1.56E-12 5.77E-13 3.69E-13 3.21E-12 2.25E-12
7.93E-13 1.82E-10-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 2 6.46356E-10 kpt; spin; max resid(k); each band:
8.05E-14 7.18E-14 1.17E-13 1.08E-13 1.18E-13 9.52E-12 9.32E-12 9.95E-13
9.54E-14 6.74E-12 7.58E-13 1.56E-12 5.76E-13 3.69E-13 3.20E-12 2.26E-12
8.81E-13 6.46E-10-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 2 1.05214E-11 kpt; spin; max resid(k); each band:
1.45E-13 7.18E-14 1.10E-13 8.51E-14 8.59E-14 7.61E-12 1.05E-11 1.71E-13
1.70E-13 6.21E-12 1.24E-12 4.93E-13 4.90E-13 1.53E-12 1.73E-12 9.20E-14
9.72E-14 3.72E-13-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 2 3.73281E-09 kpt; spin; max resid(k); each band:
7.37E-14 8.16E-14 1.10E-13 7.63E-14 8.70E-14 9.44E-12 8.71E-12 9.99E-13
9.55E-14 6.69E-12 7.58E-13 1.56E-12 5.76E-13 3.69E-13 3.20E-12 2.26E-12
8.95E-13 3.73E-09-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 2 1.03345E-11 kpt; spin; max resid(k); each band:
1.23E-13 6.68E-14 7.19E-14 8.00E-14 8.10E-14 8.35E-12 1.03E-11 1.56E-13
1.38E-13 4.78E-12 1.24E-12 4.92E-13 4.97E-13 1.53E-12 1.73E-12 7.98E-14
9.86E-14 2.30E-13-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 2 1.16870E-10 kpt; spin; max resid(k); each band:
9.88E-14 8.33E-14 8.16E-14 1.08E-13 8.63E-14 9.57E-12 9.09E-12 9.73E-13
9.54E-14 6.66E-12 7.57E-13 1.56E-12 5.76E-13 3.69E-13 3.20E-12 2.27E-12
5.97E-13 1.17E-10-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.66438461E+03 eigvalue= -3.36595133E+01 local= -4.23980875E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.18942901E+03 Hartree= 4.43146833E+02 xc= -8.38924060E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.02811285E+01 enl0= -1.29241380E+02 enl1= -1.73261813E+03
10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.70020504E-03
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.47500605E+03
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.31915028E+02 fr.nonlo= 8.23197550E+02 Ewald= 1.38486533E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -8.77358997E-06 frxc 2 = 1.95376018E-02
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.41207447E+01
Resulting in :
2DEtotal= 0.1861259500E+02 Ha. Also 2DEtotal= 0.506474467193E+03 eV
(2DErelax= -1.4750060453E+03 Ha. 2DEnonrelax= 1.4936186403E+03 Ha)
( non-var. 2DEtotal : 1.8474323300E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
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 -1400.9667948297 0.0000000000
1 1 2 1 -700.4833974148 0.0000000000
1 1 3 1 -700.4833974148 0.0000000000
1 1 1 2 -1.3938108403 0.0000000000
1 1 2 2 -436.7079309194 0.0000000000
1 1 3 2 -436.7079309194 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -700.4833974148 0.0000000000
2 1 2 1 -1400.9667948297 0.0000000000
2 1 3 1 -700.4833974148 0.0000000000
2 1 1 2 -0.6969054202 0.0000000000
2 1 2 2 -1.3938108403 0.0000000000
2 1 3 2 -0.6969054201 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -700.4833974148 0.0000000000
3 1 2 1 -700.4833974148 0.0000000000
3 1 3 1 -1400.9667948297 0.0000000000
3 1 1 2 -0.6969054202 0.0000000000
3 1 2 2 435.3141200791 0.0000000000
3 1 3 2 434.6172146589 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -873.4158618387 0.0000000000
1 2 2 1 -0.6969054202 0.0000000000
1 2 3 1 -0.6969054202 0.0000000000
1 2 1 2 18.4743233002 0.0000000000
1 2 2 2 9.2371616501 0.0000000000
1 2 3 2 9.2371616501 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -436.7079309194 0.0000000000
2 2 2 1 -873.4158618387 0.0000000000
2 2 3 1 -436.7079309194 0.0000000000
2 2 1 2 9.2371616501 0.0000000000
2 2 2 2 18.4743233002 0.0000000000
2 2 3 2 9.2371616501 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -436.7079309194 0.0000000000
3 2 2 1 -872.7189564186 0.0000000000
3 2 3 1 -1309.4268873379 0.0000000000
3 2 1 2 9.2371616501 0.0000000000
3 2 2 2 9.2371616501 0.0000000000
3 2 3 2 18.4743233002 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 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 -29.1746521206 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 18.1305339475 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 -29.1746521206 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.0290256318 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 -29.1746521206 0.0000000000
3 1 1 2 -18.1595595793 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.0290256318 0.0000000000
1 2 1 1 -36.3481447904 0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.3847214348 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 -18.1885852111 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.3847214348 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 18.1595595793 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -18.1885852111 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.3847214348 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.417513E-02 -1.417513E-02 -1.278494E-02 8.445593E-03 1.043109E-02
1.043109E-02
Phonon frequencies in cm-1 :
- -3.111082E+03 -3.111082E+03 -2.805970E+03 1.853593E+03 2.289360E+03
- 2.289360E+03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.8000000000E+00 9.8000000000E+00 9.8000000000E+00 Bohr
amu 1.51965000E+02 1.59994000E+01
diemac 9.00000000E+00
ecut 3.00000000E+01 Hartree
etotal1 -3.7170627914E+02
etotal2 -5.7259609232E+01
etotal3 -4.8012823728E+01
etotal4 1.8612595001E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 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
getddk1 0
getddk2 0
getddk3 2
getddk4 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
iscf1 17
iscf2 -3
iscf3 7
iscf4 7
ixc 7
jdtset 1 2 3 4
jpawu 2.20495952E-02 0.00000000E+00
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.96000000E+01
lpawu 3 -1
P mkmem1 2
P mkmem2 16
P mkmem3 16
P mkmem4 16
P mkqmem1 2
P mkqmem2 16
P mkqmem3 16
P mkqmem4 16
P mk1mem1 2
P mk1mem2 16
P mk1mem3 16
P mk1mem4 16
natom 2
nband1 20
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 36 36 36
ngfftdg 72 72 72
nkpt1 2
nkpt2 16
nkpt3 16
nkpt4 16
npkpt1 2
npkpt2 1
npkpt3 1
npkpt4 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nspden 2
nsppol 2
nstep 25
nsym 48
ntypat 2
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
paral_atom1 1
paral_atom2 0
paral_atom3 0
paral_atom4 0
pawecutdg 1.20000000E+02 Hartree
pawxcdev 0
rfatpol 1 2
rfdir 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfelfd4 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 7.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten1 4.7327823014E-04 4.7327823014E-04 4.7327823014E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-15
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tsmear 1.00000000E-03 Hartree
typat 1 2
upawu 2.75619940E-01 0.00000000E+00
usepawu 1
useylm 1
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5929683221E+00 2.5929683221E+00 2.5929683221E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9000000000E+00 4.9000000000E+00 4.9000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 63.00000 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
Comment : DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
[2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
Comment : PAW calculations. Strong suggestion to cite this paper.
[3] Projector augmented-wave approach to density-functional perturbation theory.
C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
at the density-functional perturbation theory level.
C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
Comment : to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
Strong suggestion to cite these papers.
[4] 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.
[5] 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.
[6] ABINIT : First-principles approach of materials and nanosystem properties.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
Computer Phys. Comm. 180, 2582-2615 (2009).
Comment : the third 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/about/ABINIT_CPC_v10.pdf .
The licence allows the authors to put it on the Web.
[7] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that this paper
should be cited especially if you are using the GW part of ABINIT, as several authors
of this part are not in the list of authors of the first or third paper.
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
the licence allows the authors to put it on the Web).
-
- Proc. 0 individual time (sec): cpu= 900.9 wall= 901.0
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1801.0 wall= 1802.1
Reference in New Issue View Git Blame Copy Permalink