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.Version 8.2.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
.Copyright (C) 1998-2016 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 : Wed 31 May 2017.
- ( at 15h24 )
- input file -> t03.in
- output file -> t03.out
- root for input files -> TMP/t03_input
- root for output files -> TMP/t03_output
- inpspheads : Reading pseudopotential header in XML form from PSEUDO/Ba.LDA_PW-JTH.xml
- inpspheads : Reading pseudopotential header in XML form from PSEUDO/Ti.LDA_PW-JTH.xml
- inpspheads : Reading pseudopotential header in XML form from PSEUDO/O.LDA_PW-JTH.xml
DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 54 mpssoang = 3 mqgrid = 3229
natom = 29 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 128 mffmem = 1 mkmem = 1
mpw = 460 nfft = 34992 nkpt = 16
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 72 nfftf = 77760
================================================================================
P This job should need less than 30.475 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 14.377 Mbytes ; DEN or POT disk file : 0.595 Mbytes.
================================================================================
DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 18 lnmax = 6
mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 29
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 1 ntypat = 3 occopt = 1
xclevel = 1
- mband = 128 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 1838
nfft = 32400 nkpt = 64
Pmy_natom= 1
================================================================================
P This job should need less than 111.463 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 229.752 Mbytes ; DEN or POT disk file : 0.249 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
- iomode1 1
- iomode2 0
acell 2.2676713595E+01 1.5117809063E+01 7.5589045315E+00 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
autoparal 1
chksymbreak 0
diemac 3.00000000E+01
ecut 6.00000000E+00 Hartree
- fftalg 112
getwfk1 0
getwfk2 1
densfor_pred1 6
densfor_pred2 2
iscf1 17
iscf2 7
ixc -1012
jdtset 1 2
kpt1 6.25000000E-02 6.25000000E-02 5.00000000E-01
1.87500000E-01 6.25000000E-02 5.00000000E-01
3.12500000E-01 6.25000000E-02 5.00000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
6.25000000E-02 1.87500000E-01 5.00000000E-01
1.87500000E-01 1.87500000E-01 5.00000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
4.37500000E-01 1.87500000E-01 5.00000000E-01
6.25000000E-02 3.12500000E-01 5.00000000E-01
1.87500000E-01 3.12500000E-01 5.00000000E-01
3.12500000E-01 3.12500000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 5.00000000E-01
6.25000000E-02 4.37500000E-01 5.00000000E-01
1.87500000E-01 4.37500000E-01 5.00000000E-01
3.12500000E-01 4.37500000E-01 5.00000000E-01
4.37500000E-01 4.37500000E-01 5.00000000E-01
kpt2 6.25000000E-02 6.25000000E-02 5.00000000E-01
1.87500000E-01 6.25000000E-02 5.00000000E-01
3.12500000E-01 6.25000000E-02 5.00000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
-4.37500000E-01 6.25000000E-02 5.00000000E-01
-3.12500000E-01 6.25000000E-02 5.00000000E-01
-1.87500000E-01 6.25000000E-02 5.00000000E-01
-6.25000000E-02 6.25000000E-02 5.00000000E-01
6.25000000E-02 1.87500000E-01 5.00000000E-01
1.87500000E-01 1.87500000E-01 5.00000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
4.37500000E-01 1.87500000E-01 5.00000000E-01
-4.37500000E-01 1.87500000E-01 5.00000000E-01
-3.12500000E-01 1.87500000E-01 5.00000000E-01
-1.87500000E-01 1.87500000E-01 5.00000000E-01
-6.25000000E-02 1.87500000E-01 5.00000000E-01
6.25000000E-02 3.12500000E-01 5.00000000E-01
1.87500000E-01 3.12500000E-01 5.00000000E-01
3.12500000E-01 3.12500000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 5.00000000E-01
-4.37500000E-01 3.12500000E-01 5.00000000E-01
-3.12500000E-01 3.12500000E-01 5.00000000E-01
-1.87500000E-01 3.12500000E-01 5.00000000E-01
-6.25000000E-02 3.12500000E-01 5.00000000E-01
6.25000000E-02 4.37500000E-01 5.00000000E-01
1.87500000E-01 4.37500000E-01 5.00000000E-01
3.12500000E-01 4.37500000E-01 5.00000000E-01
4.37500000E-01 4.37500000E-01 5.00000000E-01
-4.37500000E-01 4.37500000E-01 5.00000000E-01
-3.12500000E-01 4.37500000E-01 5.00000000E-01
-1.87500000E-01 4.37500000E-01 5.00000000E-01
-6.25000000E-02 4.37500000E-01 5.00000000E-01
6.25000000E-02 -4.37500000E-01 5.00000000E-01
1.87500000E-01 -4.37500000E-01 5.00000000E-01
3.12500000E-01 -4.37500000E-01 5.00000000E-01
4.37500000E-01 -4.37500000E-01 5.00000000E-01
-4.37500000E-01 -4.37500000E-01 5.00000000E-01
-3.12500000E-01 -4.37500000E-01 5.00000000E-01
-1.87500000E-01 -4.37500000E-01 5.00000000E-01
-6.25000000E-02 -4.37500000E-01 5.00000000E-01
6.25000000E-02 -3.12500000E-01 5.00000000E-01
1.87500000E-01 -3.12500000E-01 5.00000000E-01
3.12500000E-01 -3.12500000E-01 5.00000000E-01
4.37500000E-01 -3.12500000E-01 5.00000000E-01
-4.37500000E-01 -3.12500000E-01 5.00000000E-01
-3.12500000E-01 -3.12500000E-01 5.00000000E-01
-1.87500000E-01 -3.12500000E-01 5.00000000E-01
-6.25000000E-02 -3.12500000E-01 5.00000000E-01
6.25000000E-02 -1.87500000E-01 5.00000000E-01
1.87500000E-01 -1.87500000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptrlatt 8 0 0 0 8 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 29
nband1 128
nband2 128
nbdbuf 11
ndtset 2
ngfft1 54 36 18
ngfft2 50 36 18
ngfftdg 72 45 24
nkpt1 16
nkpt2 64
- npband1 4
- npband2 1
- npkpt1 16
- npkpt2 1
nqpt1 0
nqpt2 1
nstep 50
nsym 8
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 1
paral_kgb1 1
paral_kgb2 0
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 3.75000000E-01 0.00000000E+00
rfdir1 0 0 0
rfdir2 0 0 1
rfphon1 0
rfphon2 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.3333333 0.5000000 0.0000000
0.3333333 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.3333333 0.0000000 0.0000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-08 Hartree
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
typat 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3
1 2 3 3 3 1 2 3 3
useylm 1
wfoptalg1 14
wfoptalg2 10
wtk1 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
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.0000000000E+00 2.0000000000E+00
2.0000000000E+00 2.0000000000E+00 0.0000000000E+00
2.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 2.0000000000E+00 2.0000000000E+00
0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
2.0000000000E+00 6.0000000000E+00 2.0000000000E+00
2.0000000000E+00 6.0000000000E+00 0.0000000000E+00
2.0000000000E+00 4.0000000000E+00 2.0000000000E+00
0.0000000000E+00 6.0000000000E+00 2.0000000000E+00
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 2.0000000000E+00 2.0000000000E+00
6.0000000000E+00 2.0000000000E+00 0.0000000000E+00
6.0000000000E+00 0.0000000000E+00 2.0000000000E+00
4.0000000000E+00 2.0000000000E+00 2.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 2.0000000000E+00
6.0000000000E+00 6.0000000000E+00 0.0000000000E+00
6.0000000000E+00 4.0000000000E+00 2.0000000000E+00
4.0000000000E+00 6.0000000000E+00 2.0000000000E+00
8.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+01 2.0000000000E+00 2.0000000000E+00
1.0000000000E+01 2.0000000000E+00 0.0000000000E+00
1.0000000000E+01 0.0000000000E+00 2.0000000000E+00
8.0000000000E+00 2.0000000000E+00 2.0000000000E+00
8.0000000000E+00 4.0000000000E+00 0.0000000000E+00
1.0000000000E+01 6.0000000000E+00 2.0000000000E+00
1.0000000000E+01 6.0000000000E+00 0.0000000000E+00
1.0000000000E+01 4.0000000000E+00 2.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7794522658E+00 3.7794522658E+00 3.7794522658E+00
3.7794522658E+00 3.7794522658E+00 0.0000000000E+00
3.7794522658E+00 0.0000000000E+00 3.7794522658E+00
0.0000000000E+00 3.7794522658E+00 3.7794522658E+00
0.0000000000E+00 7.5589045315E+00 0.0000000000E+00
3.7794522658E+00 1.1338356797E+01 3.7794522658E+00
3.7794522658E+00 1.1338356797E+01 0.0000000000E+00
3.7794522658E+00 7.5589045315E+00 3.7794522658E+00
0.0000000000E+00 1.1338356797E+01 3.7794522658E+00
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
1.1338356797E+01 3.7794522658E+00 3.7794522658E+00
1.1338356797E+01 3.7794522658E+00 0.0000000000E+00
1.1338356797E+01 0.0000000000E+00 3.7794522658E+00
7.5589045315E+00 3.7794522658E+00 3.7794522658E+00
7.5589045315E+00 7.5589045315E+00 0.0000000000E+00
1.1338356797E+01 1.1338356797E+01 3.7794522658E+00
1.1338356797E+01 1.1338356797E+01 0.0000000000E+00
1.1338356797E+01 7.5589045315E+00 3.7794522658E+00
7.5589045315E+00 1.1338356797E+01 3.7794522658E+00
1.5117809063E+01 0.0000000000E+00 0.0000000000E+00
1.8897261329E+01 3.7794522658E+00 3.7794522658E+00
1.8897261329E+01 3.7794522658E+00 0.0000000000E+00
1.8897261329E+01 0.0000000000E+00 3.7794522658E+00
1.5117809063E+01 3.7794522658E+00 3.7794522658E+00
1.5117809063E+01 7.5589045315E+00 0.0000000000E+00
1.8897261329E+01 1.1338356797E+01 3.7794522658E+00
1.8897261329E+01 1.1338356797E+01 0.0000000000E+00
1.8897261329E+01 7.5589045315E+00 3.7794522658E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6666666667E-01 2.5000000000E-01 5.0000000000E-01
1.6666666667E-01 2.5000000000E-01 0.0000000000E+00
1.6666666667E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
1.6666666667E-01 7.5000000000E-01 5.0000000000E-01
1.6666666667E-01 7.5000000000E-01 0.0000000000E+00
1.6666666667E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
3.3333333333E-01 2.5000000000E-01 5.0000000000E-01
3.3333333333E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.3333333333E-01 7.5000000000E-01 5.0000000000E-01
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
8.3333333333E-01 2.5000000000E-01 5.0000000000E-01
8.3333333333E-01 2.5000000000E-01 0.0000000000E+00
8.3333333333E-01 0.0000000000E+00 5.0000000000E-01
6.6666666667E-01 2.5000000000E-01 5.0000000000E-01
6.6666666667E-01 5.0000000000E-01 0.0000000000E+00
8.3333333333E-01 7.5000000000E-01 5.0000000000E-01
8.3333333333E-01 7.5000000000E-01 0.0000000000E+00
8.3333333333E-01 5.0000000000E-01 5.0000000000E-01
znucl 56.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- nproc = 64
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000 0.0000000
R(2)= 0.0000000 15.1178091 0.0000000 G(2)= 0.0000000 0.0661472 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 2.5913605E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 36 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15960
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 45 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.04455
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is PSEUDO/Ba.LDA_PW-JTH.xml
- pspatm: opening atomic psp file PSEUDO/Ba.LDA_PW-JTH.xml
- pspatm : Reading pseudopotential header in XML form from PSEUDO/Ba.LDA_PW-JTH.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31518568
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.15658E-03 BB= 0.87685E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.01210979
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1341 to avoid numerical noise.
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 PSEUDO/Ti.LDA_PW-JTH.xml
- pspatm: opening atomic psp file PSEUDO/Ti.LDA_PW-JTH.xml
- pspatm : Reading pseudopotential header in XML form from PSEUDO/Ti.LDA_PW-JTH.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.30000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 899 , AA= 0.64047E-03 BB= 0.14090E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02598965
mmax= 899
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 735 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is PSEUDO/O.LDA_PW-JTH.xml
- pspatm: opening atomic psp file PSEUDO/O.LDA_PW-JTH.xml
- pspatm : Reading pseudopotential header in XML form from PSEUDO/O.LDA_PW-JTH.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.36968617E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 456.938 456.934
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -771.47977444323 -7.715E+02 9.673E-04 1.414E+02
ETOT 2 -768.89692066418 2.583E+00 2.596E-05 7.681E+00
ETOT 3 -768.77994265550 1.170E-01 4.161E-03 3.393E-01
ETOT 4 -768.79374606065 -1.380E-02 5.975E-05 6.017E-02
ETOT 5 -768.78686698763 6.879E-03 1.556E-03 3.618E-03
ETOT 6 -768.79290685687 -6.040E-03 2.674E-06 7.147E-04
ETOT 7 -768.79290827914 -1.422E-06 5.655E-06 9.026E-05
ETOT 8 -768.79291639515 -8.116E-06 1.279E-07 2.429E-05
ETOT 9 -768.79291733488 -9.397E-07 3.430E-08 2.361E-06
ETOT 10 -768.79291738651 -5.162E-08 3.635E-08 9.326E-07
ETOT 11 -768.79291752024 -1.337E-07 4.634E-09 3.325E-07
ETOT 12 -768.79291758251 -6.227E-08 1.954E-09 8.018E-08
ETOT 13 -768.79291762093 -3.841E-08 4.883E-10 2.886E-08
ETOT 14 -768.79291762650 -5.574E-09 2.140E-10 5.720E-09
ETOT 15 -768.79291764225 -1.575E-08 2.909E-11 5.327E-09
ETOT 16 -768.79291764691 -4.659E-09 3.933E-12 2.587E-09
ETOT 17 -768.79291764918 -2.272E-09 9.834E-13 2.009E-09
At SCF step 17 max residual= 9.83E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16424607E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.16312610E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31921617E-02 sigma(2 1)= 0.00000000E+00
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.31519 6.55205814
2 2.30000 10.44949381
3 1.41465 4.21648234
4 1.41465 4.19881603
5 1.41465 4.27431149
6 2.31519 6.59430253
7 2.30000 10.45093514
8 1.41465 4.21636612
9 1.41465 4.32437140
10 1.41465 4.27094517
11 2.31519 6.55205814
12 2.30000 10.44584415
13 1.41465 4.21548599
14 1.41465 4.19391753
15 1.41465 4.27431149
16 2.31519 6.59430253
17 2.30000 10.35921527
18 1.41465 4.20515390
19 1.41465 4.31942494
20 1.41465 4.27094517
21 2.31519 6.55518671
22 2.30000 10.44584415
23 1.41465 4.21548599
24 1.41465 4.19391753
25 1.41465 4.27063338
26 2.31519 6.59682321
27 2.30000 10.35921527
28 1.41465 4.20515390
29 1.41465 4.31942494
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 16.351839037513351
Compensation charge over fine fft grid = 16.352529017843946
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48841 0.07351 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 ...
0.07351 0.01052 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00004 -0.00001 -0.15261 0.00000 0.00001 -0.00487 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 0.00000 -0.15258 0.00000 0.00000 -0.00499 0.00000 0.00000 -0.00001 0.00000 0.00000 ...
0.00001 0.00000 0.00001 0.00000 -0.15262 0.00000 0.00000 -0.00487 -0.00001 0.00000 -0.00000 0.00000 ...
-0.00001 -0.00001 -0.00487 0.00000 0.00000 -1.12856 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 -1.12870 0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
-0.00001 -0.00000 0.00000 0.00000 -0.00487 0.00001 0.00000 -1.12857 -0.00001 0.00000 0.00000 0.00000 ...
0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.02906 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.02906 0.00000 0.00000 ...
0.00003 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.02907 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02905 ...
... only 12 components have been written...
Atom # 29
0.65631 -1.95089 0.00002 0.00000 -0.00001 -0.00015 0.00000 0.00009
-1.95089 5.87924 -0.00006 0.00000 0.00004 0.00039 0.00000 -0.00023
0.00002 -0.00006 -0.38389 0.00000 0.00002 1.31522 0.00000 -0.00009
0.00000 0.00000 0.00000 -0.38221 0.00000 0.00000 1.30673 0.00000
-0.00001 0.00004 0.00002 0.00000 -0.38261 -0.00009 0.00000 1.30889
-0.00015 0.00039 1.31522 0.00000 -0.00009 -2.18784 0.00000 0.00046
0.00000 0.00000 0.00000 1.30673 0.00000 0.00000 -2.14658 0.00000
0.00009 -0.00023 -0.00009 0.00000 1.30889 0.00046 0.00000 -2.15776
Augmentation waves occupancies Rhoij:
Atom # 1
2.02551 0.04173 0.00066 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00073 0.00000 0.01499 0.00000 ...
0.04173 0.06630 -0.00107 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00070 0.00000 -0.01122 0.00000 ...
0.00066 -0.00107 2.00342 0.00000 -0.00035 0.01712 0.00000 0.00002 -0.00071 0.00000 0.00082 0.00000 ...
0.00000 0.00000 0.00000 1.96107 0.00000 0.00000 0.01717 0.00000 0.00000 -0.00088 0.00000 -0.00096 ...
0.00001 -0.00008 -0.00035 0.00000 2.00428 0.00004 0.00000 0.01702 -0.00112 0.00000 0.00008 0.00000 ...
-0.00004 0.00000 0.01712 0.00000 0.00004 0.00064 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01717 0.00000 0.00000 0.00067 0.00000 0.00000 0.00004 0.00000 -0.00001 ...
0.00000 -0.00002 0.00002 0.00000 0.01702 -0.00000 0.00000 0.00064 -0.00003 0.00000 0.00002 0.00000 ...
0.00073 -0.00070 -0.00071 0.00000 -0.00112 -0.00000 0.00000 -0.00003 0.05919 0.00000 0.00076 0.00000 ...
0.00000 0.00000 0.00000 -0.00088 0.00000 0.00000 0.00004 0.00000 0.00000 0.08233 0.00000 -0.00044 ...
0.01499 -0.01122 0.00082 0.00000 0.00008 -0.00000 0.00000 0.00002 0.00076 0.00000 0.02011 0.00000 ...
0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00044 0.00000 0.08098 ...
... only 12 components have been written...
Atom # 29
2.32232 0.06943 -0.00149 0.00000 0.00297 -0.00016 0.00000 0.00033
0.06943 0.00251 -0.00003 0.00000 0.00030 0.00001 0.00000 0.00002
-0.00149 -0.00003 2.63799 0.00000 0.00961 0.25492 0.00000 0.00086
0.00000 0.00000 0.00000 2.76122 0.00000 0.00000 0.26249 0.00000
0.00297 0.00030 0.00961 0.00000 2.57268 0.00093 0.00000 0.24694
-0.00016 0.00001 0.25492 0.00000 0.00093 0.02467 0.00000 0.00008
0.00000 0.00000 0.00000 0.26249 0.00000 0.00000 0.02498 0.00000
0.00033 0.00002 0.00086 0.00000 0.24694 0.00008 0.00000 0.02373
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.7510E-08; max= 1.0799E-05
reduced coordinates (array xred) for 29 atoms
0.000000000000 0.000000000000 0.000000000000
0.166666666667 0.250000000000 0.500000000000
0.166666666667 0.250000000000 0.000000000000
0.166666666667 0.000000000000 0.500000000000
0.000000000000 0.250000000000 0.500000000000
0.000000000000 0.500000000000 0.000000000000
0.166666666667 0.750000000000 0.500000000000
0.166666666667 0.750000000000 0.000000000000
0.166666666667 0.500000000000 0.500000000000
0.000000000000 0.750000000000 0.500000000000
0.333333333333 0.000000000000 0.000000000000
0.500000000000 0.250000000000 0.500000000000
0.500000000000 0.250000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.333333333333 0.250000000000 0.500000000000
0.333333333333 0.500000000000 0.000000000000
0.500000000000 0.750000000000 0.500000000000
0.500000000000 0.750000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.333333333333 0.750000000000 0.500000000000
0.666666666667 0.000000000000 0.000000000000
0.833333333333 0.250000000000 0.500000000000
0.833333333333 0.250000000000 0.000000000000
0.833333333333 0.000000000000 0.500000000000
0.666666666667 0.250000000000 0.500000000000
0.666666666667 0.500000000000 0.000000000000
0.833333333333 0.750000000000 0.500000000000
0.833333333333 0.750000000000 0.000000000000
0.833333333333 0.500000000000 0.500000000000
rms dE/dt= 1.1762E-01; max dE/dt= 6.2728E-01; dE/dt below (all hartree)
1 0.004706460816 -0.009252182550 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.002374298320 0.000000000000
5 0.008819799059 0.000000000000 0.000000000000
6 0.004706460816 0.009252182550 -0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
9 -0.000000000000 -0.002374298320 -0.000000000000
10 0.110943590749 0.000000000000 0.000000000000
11 -0.004706460816 -0.009252182550 0.000000000000
12 -0.053298706708 0.000000000000 0.000000000000
13 0.027693135759 0.000000000000 0.000000000000
14 -0.061946762421 0.113498994622 0.000000000000
15 -0.008819799059 0.000000000000 0.000000000000
16 -0.004706460816 0.009252182550 0.000000000000
17 -0.627279182106 0.000000000000 0.000000000000
18 -0.277462400299 0.000000000000 0.000000000000
19 -0.061946762421 -0.113498994622 -0.000000000000
20 -0.110943590749 0.000000000000 0.000000000000
21 0.000000000000 0.285779387196 0.000000000000
22 0.053298706708 0.000000000000 0.000000000000
23 -0.027693135759 0.000000000000 0.000000000000
24 0.061946762421 0.113498994622 0.000000000000
25 0.000000000000 0.000000000000 0.000000000000
26 0.000000000000 -0.285779387196 0.000000000000
27 0.627279182106 0.000000000000 0.000000000000
28 0.277462400299 0.000000000000 0.000000000000
29 0.061946762421 -0.113498994622 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.00000000000000 2.00000000000000 2.00000000000000
3 2.00000000000000 2.00000000000000 0.00000000000000
4 2.00000000000000 0.00000000000000 2.00000000000000
5 0.00000000000000 2.00000000000000 2.00000000000000
6 0.00000000000000 4.00000000000000 0.00000000000000
7 2.00000000000000 6.00000000000000 2.00000000000000
8 2.00000000000000 6.00000000000000 0.00000000000000
9 2.00000000000000 4.00000000000000 2.00000000000000
10 0.00000000000000 6.00000000000000 2.00000000000000
11 4.00000000000000 0.00000000000000 0.00000000000000
12 6.00000000000000 2.00000000000000 2.00000000000000
13 6.00000000000000 2.00000000000000 0.00000000000000
14 6.00000000000000 0.00000000000000 2.00000000000000
15 4.00000000000000 2.00000000000000 2.00000000000000
16 4.00000000000000 4.00000000000000 0.00000000000000
17 6.00000000000000 6.00000000000000 2.00000000000000
18 6.00000000000000 6.00000000000000 0.00000000000000
19 6.00000000000000 4.00000000000000 2.00000000000000
20 4.00000000000000 6.00000000000000 2.00000000000000
21 8.00000000000000 0.00000000000000 0.00000000000000
22 10.00000000000000 2.00000000000000 2.00000000000000
23 10.00000000000000 2.00000000000000 0.00000000000000
24 10.00000000000000 0.00000000000000 2.00000000000000
25 8.00000000000000 2.00000000000000 2.00000000000000
26 8.00000000000000 4.00000000000000 0.00000000000000
27 10.00000000000000 6.00000000000000 2.00000000000000
28 10.00000000000000 6.00000000000000 0.00000000000000
29 10.00000000000000 4.00000000000000 2.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00020754598308 0.00061200551691 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 -0.00015705306968 -0.00000000000000
5 -0.00038893638721 0.00000000000000 0.00000000000000
6 -0.00020754598308 -0.00061200551691 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
9 0.00000000000000 0.00015705306968 0.00000000000000
10 -0.00489240163864 0.00000000000000 0.00000000000000
11 0.00020754598308 0.00061200551691 -0.00000000000000
12 0.00235037173642 0.00000000000000 0.00000000000000
13 -0.00122121468985 0.00000000000000 0.00000000000000
14 0.00273173456826 -0.00750763514397 0.00000000000000
15 0.00038893638721 0.00000000000000 0.00000000000000
16 0.00020754598308 -0.00061200551691 -0.00000000000000
17 0.02766182054947 0.00000000000000 0.00000000000000
18 0.01223556487325 0.00000000000000 0.00000000000000
19 0.00273173456826 0.00750763514397 0.00000000000000
20 0.00489240163864 0.00000000000000 0.00000000000000
21 0.00000000000000 -0.01890349229862 0.00000000000000
22 -0.00235037173642 0.00000000000000 0.00000000000000
23 0.00122121468985 0.00000000000000 0.00000000000000
24 -0.00273173456826 -0.00750763514397 -0.00000000000000
25 0.00000000000000 0.00000000000000 0.00000000000000
26 0.00000000000000 0.01890349229862 0.00000000000000
27 -0.02766182054947 0.00000000000000 0.00000000000000
28 -0.01223556487325 0.00000000000000 0.00000000000000
29 -0.00273173456826 0.00750763514397 0.00000000000000
frms,max,avg= 5.7372421E-03 2.7661821E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01067244265745 0.03147058636429 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 -0.00807599287355 -0.00000000000000
5 -0.01999991148081 0.00000000000000 0.00000000000000
6 -0.01067244265745 -0.03147058636429 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
9 0.00000000000000 0.00807599287355 0.00000000000000
10 -0.25157738622403 0.00000000000000 0.00000000000000
11 0.01067244265745 0.03147058636429 -0.00000000000000
12 0.12086096395549 0.00000000000000 0.00000000000000
13 -0.06279737895296 0.00000000000000 0.00000000000000
14 0.14047142759367 -0.38605808879715 0.00000000000000
15 0.01999991148081 0.00000000000000 0.00000000000000
16 0.01067244265745 -0.03147058636429 -0.00000000000000
17 1.42242788430680 0.00000000000000 0.00000000000000
18 0.62917799010503 0.00000000000000 0.00000000000000
19 0.14047142759367 0.38605808879715 0.00000000000000
20 0.25157738622403 0.00000000000000 0.00000000000000
21 0.00000000000000 -0.97205657553329 0.00000000000000
22 -0.12086096395549 0.00000000000000 0.00000000000000
23 0.06279737895296 0.00000000000000 0.00000000000000
24 -0.14047142759367 -0.38605808879715 -0.00000000000000
25 0.00000000000000 0.00000000000000 0.00000000000000
26 0.00000000000000 0.97205657553329 0.00000000000000
27 -1.42242788430680 0.00000000000000 0.00000000000000
28 -0.62917799010503 0.00000000000000 0.00000000000000
29 -0.14047142759367 0.38605808879715 0.00000000000000
frms,max,avg= 2.9502083E-01 1.4224279E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 22.676713594628 15.117809063085 7.558904531543 bohr
= 12.000000000000 8.000000000000 4.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.28228 Average Vxc (hartree)= -0.42995
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband=128, wtk= 0.06250, kpt= 0.0625 0.0625 0.5000 (reduced coord)
-1.95152 -1.95124 -1.95116 -1.95113 -1.94620 -1.94619 -1.07217 -1.06866
-1.06722 -1.06716 -1.06498 -1.06430 -1.06377 -1.06268 -1.06263 -1.06235
-1.06171 -1.06140 -1.06030 -1.06015 -1.05865 -1.05792 -1.05039 -1.04928
-0.75040 -0.74767 -0.74586 -0.74442 -0.73842 -0.73479 -0.63479 -0.63477
-0.63315 -0.63179 -0.63070 -0.62831 -0.62358 -0.61588 -0.61452 -0.61114
-0.60576 -0.60095 -0.60009 -0.59683 -0.59653 -0.59531 -0.59518 -0.23322
-0.23128 -0.22913 -0.22603 -0.22444 -0.22201 -0.21394 -0.21328 -0.21041
-0.20997 -0.20897 -0.20690 -0.20025 -0.19965 -0.19732 -0.19445 -0.18870
-0.18478 -0.03216 -0.03103 -0.02739 -0.02644 -0.02508 -0.01983 -0.01169
0.00333 0.01664 0.02099 0.02801 0.02981 0.03115 0.04224 0.04426
0.04958 0.04980 0.05214 0.05348 0.05651 0.06196 0.06239 0.06555
0.06659 0.06949 0.07094 0.07613 0.07817 0.08119 0.08498 0.09067
0.09819 0.10622 0.10918 0.12984 0.13083 0.13114 0.13875 0.14549
0.15031 0.15574 0.15880 0.16012 0.17376 0.17584 0.18021 0.18427
0.18744 0.19098 0.19171 0.19212 0.26235 0.27854 0.31531 0.32211
0.33563 0.33660 0.33784 0.34187 0.34295 0.34442 0.34803 0.35535
prteigrs : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.31083286673071E+02
Hartree energy = 1.58540713332926E+02
XC energy = -1.07178843353333E+02
Ewald energy = -6.00042810902512E+02
PspCore energy = 5.28558715010256E+01
Loc. psp. energy= -4.91369654915880E+02
Spherical terms = -1.26815104239022E+01
>>>>>>>>> Etotal= -7.68792948088604E+02
"Double-counting" decomposition of free energy:
Band energy = -9.03141512202421E+01
Ewald energy = -6.00042810902512E+02
PspCore energy = 5.28558715010256E+01
Dble-C XC-energy= -1.29610096102260E+02
Spherical terms = -1.68173092519385E+00
>>>> Etotal (DC)= -7.68792917649183E+02
>Total energy in eV = -2.09199200193001E+04
>Total DC energy in eV = -2.09199191910013E+04
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16424607E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.16312610E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31921617E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5762E+02 GPa]
- sigma(1 1)= 3.42532961E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.42203457E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.88126732E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- nproc = 64
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000 0.0000000
R(2)= 0.0000000 15.1178091 0.0000000 G(2)= 0.0000000 0.0661472 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 2.5913605E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.3750 0.0000 ngfft= 50 36 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00013
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.3750 0.0000 ngfft= 72 45 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00970
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.375000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
Initialisation of the first-order wave-functions :
ireadwf= 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 224.42559201416 -3.342E+02 3.605E-01 1.469E+05
ETOT 2 14.948612142347 -2.095E+02 3.057E-02 1.053E+04
ETOT 3 2.1451034612318 -1.280E+01 3.499E-03 1.937E+02
ETOT 4 1.9200376414311 -2.251E-01 5.379E-05 9.681E-01
ETOT 5 1.9149853987025 -5.052E-03 9.737E-07 1.130E-01
ETOT 6 1.9147394622964 -2.459E-04 2.074E-07 2.875E-02
ETOT 7 1.9146874752410 -5.199E-05 1.026E-08 4.488E-03
ETOT 8 1.9146868981808 -5.771E-07 4.972E-09 3.116E-03
ETOT 9 1.9146791242032 -7.774E-06 4.373E-10 4.075E-04
ETOT 10 1.9146775379528 -1.586E-06 2.834E-10 2.500E-05
ETOT 11 1.9146774997698 -3.818E-08 5.880E-12 1.376E-06
ETOT 12 1.9146775024640 2.694E-09 7.435E-13 3.202E-07
ETOT 13 1.9146775012491 -1.215E-09 3.387E-14 4.926E-08
At SCF step 13, etot is converged :
for the second time, diff in etot= 1.215E-09 < toldfe= 1.000E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -8.5937E-03; max= 3.3868E-14
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.85606887E+02 eigvalue= 5.72646985E+01 local= -3.19252586E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.42585877E+02 Hartree= 1.89357594E+02 xc= -7.90032383E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.31560642E-01 enl0= -3.74187797E+01 enl1= -1.11648364E+02
10: eventually, PAW "on-site" Hxc contribution: epaw1= -2.68213172E-03
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.56750787E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.18179910E+02 fr.nonlo= 2.81038996E+02 Ewald= 1.57523642E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -5.12894488E-02 frxc 2 = 1.97420553E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -7.96339053E+01
Resulting in :
2DEtotal= 0.1914677501E+01 Ha. Also 2DEtotal= 0.521010244546E+02 eV
(2DErelax= -5.5675078684E+02 Ha. 2DEnonrelax= 5.5866546435E+02 Ha)
( non-var. 2DEtotal : 1.9144383345E+00 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 3 1 -0.0001032243 -0.0007498003
1 1 3 2 -0.0000000000 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 3 5 -0.0000000000 0.0000000000
1 1 3 6 -0.0000580122 -0.0000036482
1 1 3 7 -0.0000000000 -0.0000000000
1 1 3 8 0.0000000000 0.0000000000
1 1 3 9 -0.0000000000 -0.0000000000
1 1 3 10 0.0000000000 -0.0000000000
1 1 3 11 0.0000061969 0.0000163305
1 1 3 12 -0.0000000000 0.0000000000
1 1 3 13 0.0000000000 0.0000000000
1 1 3 14 0.0000000000 0.0000000000
1 1 3 15 0.0000000000 0.0000000000
1 1 3 16 -0.0000510643 -0.0000082691
1 1 3 17 -0.0000000000 -0.0000000000
1 1 3 18 -0.0000000000 0.0000000000
1 1 3 19 0.0000000000 -0.0000000000
1 1 3 20 0.0000000000 0.0000000000
1 1 3 21 0.0000000000 0.0000000000
1 1 3 22 -0.0000000000 0.0000000000
1 1 3 23 -0.0000000000 0.0000000000
1 1 3 24 -0.0000000000 -0.0000000000
1 1 3 25 -0.0000000000 -0.0000000000
1 1 3 26 0.0000000000 0.0000000000
1 1 3 27 0.0000000000 0.0000000000
1 1 3 28 -0.0000000000 -0.0000000000
1 1 3 29 0.0000000000 0.0000000000
2 1 3 1 -0.0001237246 -0.0006297382
2 1 3 2 -0.0000000000 0.0000000000
2 1 3 3 -0.0000000000 -0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 3 5 -0.0000000000 -0.0000000000
2 1 3 6 0.0000092372 -0.0000083038
2 1 3 7 0.0000000000 0.0000000000
2 1 3 8 0.0000000000 -0.0000000000
2 1 3 9 0.0000000000 0.0000000000
2 1 3 10 0.0000000000 0.0000000000
2 1 3 11 0.0000110394 0.0000052466
2 1 3 12 0.0000000000 -0.0000000000
2 1 3 13 0.0000000000 0.0000000000
2 1 3 14 -0.0000000000 0.0000000000
2 1 3 15 0.0000000000 0.0000000000
2 1 3 16 -0.0000128422 0.0000167475
2 1 3 17 0.0000000000 0.0000000000
2 1 3 18 -0.0000000000 0.0000000000
2 1 3 19 0.0000000000 0.0000000000
2 1 3 20 -0.0000000000 -0.0000000000
2 1 3 21 0.0000000000 0.0000000000
2 1 3 22 0.0000000000 0.0000000000
2 1 3 23 -0.0000000000 -0.0000000000
2 1 3 24 0.0000000000 -0.0000000000
2 1 3 25 0.0000000000 0.0000000000
2 1 3 26 0.0000000000 0.0000000000
2 1 3 27 0.0000000000 0.0000000000
2 1 3 28 -0.0000000000 -0.0000000000
2 1 3 29 0.0000000000 0.0000000000
3 1 1 1 -0.0001032243 0.0007498003
3 1 2 1 -0.0001237246 0.0006297382
3 1 3 1 1.9144383345 0.0000000000
3 1 1 2 0.0002386340 0.0001153772
3 1 2 2 -0.0001668611 -0.0001039484
3 1 3 2 -0.5908769784 0.0000378016
3 1 1 3 -0.0000233207 -0.0000853807
3 1 2 3 0.0000520401 0.0000698208
3 1 3 3 -0.1230434339 0.0002064285
3 1 1 4 -0.0000389480 0.0000503282
3 1 2 4 0.0002168387 0.0000754337
3 1 3 4 0.0140177547 0.0000593103
3 1 1 5 -0.0005752665 -0.0002697314
3 1 2 5 -0.0000278034 -0.0000352289
3 1 3 5 0.0122393469 -0.0069484023
3 1 1 6 -0.0000580122 -0.0000036482
3 1 2 6 -0.0000092372 0.0000083038
3 1 3 6 0.0102067015 -0.0246636880
3 1 1 7 0.0000728841 -0.0001841664
3 1 2 7 0.0001705256 0.0001449398
3 1 3 7 0.4203659228 0.4188688046
3 1 1 8 -0.0000016859 -0.0000405308
3 1 2 8 -0.0000153452 -0.0000118215
3 1 3 8 0.0843377265 0.0847797189
3 1 1 9 0.0000188886 0.0000149924
3 1 2 9 -0.0000022102 0.0000203492
3 1 3 9 0.0018426299 -0.0014383412
3 1 1 10 -0.0000214136 0.0002085090
3 1 2 10 -0.0000452493 -0.0000057030
3 1 3 10 -0.0110693226 -0.0204824461
3 1 1 11 0.0000061969 -0.0000163305
3 1 2 11 -0.0000110394 0.0000052466
3 1 3 11 0.0364164826 0.0000001792
3 1 1 12 -0.0000062110 -0.0000230684
3 1 2 12 -0.0000657064 -0.0000421970
3 1 3 12 0.0010459159 -0.0004973056
3 1 1 13 -0.0000015049 0.0000086980
3 1 2 13 0.0000307924 0.0000123573
3 1 3 13 -0.0048690001 0.0006466804
3 1 1 14 0.0000109123 -0.0000119573
3 1 2 14 0.0000334811 -0.0000070381
3 1 3 14 0.0178422107 -0.0000524538
3 1 1 15 -0.0001039458 -0.0000804704
3 1 2 15 0.0000253957 0.0000148836
3 1 3 15 0.0044157965 0.0006019095
3 1 1 16 -0.0000510643 -0.0000082691
3 1 2 16 -0.0000128422 0.0000167475
3 1 3 16 0.0020734584 -0.0094858688
3 1 1 17 0.0000449999 0.0000630252
3 1 2 17 0.0000030655 -0.0000180304
3 1 3 17 -0.0008491485 0.0000705665
3 1 1 18 -0.0000381142 -0.0000343445
3 1 2 18 0.0000115331 0.0000109219
3 1 3 18 0.0032239329 0.0044173585
3 1 1 19 0.0000234416 0.0000095019
3 1 2 19 0.0000099095 0.0000002755
3 1 3 19 -0.0000316026 -0.0043950492
3 1 1 20 -0.0000593336 0.0000691103
3 1 2 20 -0.0000054045 -0.0000134797
3 1 3 20 -0.0025093499 -0.0016459326
3 1 1 21 0.0000120248 -0.0000010569
3 1 2 21 -0.0000029662 0.0000190039
3 1 3 21 0.0386760650 -0.0000569004
3 1 1 22 0.0000971590 0.0000480713
3 1 2 22 0.0000904942 0.0000664950
3 1 3 22 -0.5918448648 0.0000094535
3 1 1 23 0.0000032371 0.0000509883
3 1 2 23 0.0000031954 -0.0000078771
3 1 3 23 -0.1229763104 -0.0001613436
3 1 1 24 -0.0000658935 -0.0000682446
3 1 2 24 -0.0000229683 0.0000723507
3 1 3 24 0.0073888737 0.0001010854
3 1 1 25 0.0000137789 -0.0000164262
3 1 2 25 0.0000141880 0.0000042486
3 1 3 25 0.0043693916 0.0008695265
3 1 1 26 -0.0000000970 -0.0000017677
3 1 2 26 -0.0000168334 0.0000176206
3 1 3 26 0.0102674135 -0.0029419059
3 1 1 27 -0.0000180280 -0.0002153754
3 1 2 27 -0.0000457980 -0.0000292383
3 1 3 27 0.4419161137 0.4403813175
3 1 1 28 -0.0000379377 0.0000098341
3 1 2 28 -0.0000311632 0.0000250094
3 1 3 28 0.0668049325 0.0668510940
3 1 1 29 0.0000124032 0.0000693283
3 1 2 29 0.0000431354 -0.0000092620
3 1 3 29 0.0011374938 -0.0015706363
1 2 3 1 0.0002386340 -0.0001153772
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 3 5 0.0000000000 0.0000000000
1 2 3 6 0.0002386340 0.0001153772
1 2 2 7 0.0000000000 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 2 8 0.0000000000 0.0000000000
1 2 3 8 -0.0000000000 0.0000000000
1 2 2 9 0.0000000000 0.0000000000
1 2 3 9 0.0000000000 0.0000000000
1 2 3 10 -0.0000000000 -0.0000000000
1 2 3 11 0.0002386340 -0.0001153772
1 2 3 12 -0.0000000000 -0.0000000000
1 2 3 13 0.0000000000 0.0000000000
1 2 3 14 -0.0000000000 -0.0000000000
1 2 3 15 -0.0000000000 -0.0000000000
1 2 3 16 0.0002386340 0.0001153772
1 2 3 17 0.0000000000 0.0000000000
1 2 3 18 -0.0000000000 0.0000000000
1 2 3 19 -0.0000000000 0.0000000000
1 2 3 20 0.0000000000 0.0000000000
1 2 2 21 0.0000000000 -0.0000000000
1 2 3 21 -0.0000000000 -0.0000000000
1 2 3 22 0.0000000000 0.0000000000
1 2 3 23 0.0000000000 -0.0000000000
1 2 3 24 -0.0000000000 0.0000000000
1 2 2 25 -0.0000000000 -0.0000000000
1 2 3 25 0.0000000000 -0.0000000000
1 2 2 26 -0.0000000000 -0.0000000000
1 2 3 26 -0.0000000000 -0.0000000000
1 2 3 27 0.0000000000 0.0000000000
1 2 3 28 0.0000000000 0.0000000000
1 2 3 29 0.0000000000 0.0000000000
2 2 3 1 -0.0001668611 0.0001039484
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 -0.0000000000
2 2 3 5 0.0000000000 0.0000000000
2 2 3 6 0.0001668611 0.0001039484
2 2 1 7 0.0000000000 0.0000000000
2 2 3 7 -0.0000000000 -0.0000000000
2 2 1 8 0.0000000000 0.0000000000
2 2 3 8 0.0000000000 0.0000000000
2 2 1 9 0.0000000000 0.0000000000
2 2 3 9 -0.0000000000 -0.0000000000
2 2 3 10 -0.0000000000 0.0000000000
2 2 3 11 0.0001668611 -0.0001039484
2 2 3 12 -0.0000000000 0.0000000000
2 2 3 13 0.0000000000 0.0000000000
2 2 3 14 0.0000000000 -0.0000000000
2 2 3 15 0.0000000000 0.0000000000
2 2 3 16 -0.0001668611 -0.0001039484
2 2 3 17 -0.0000000000 -0.0000000000
2 2 3 18 -0.0000000000 -0.0000000000
2 2 3 19 -0.0000000000 0.0000000000
2 2 3 20 -0.0000000000 -0.0000000000
2 2 1 21 0.0000000000 -0.0000000000
2 2 3 21 0.0000000000 0.0000000000
2 2 3 22 0.0000000000 -0.0000000000
2 2 3 23 0.0000000000 -0.0000000000
2 2 3 24 0.0000000000 -0.0000000000
2 2 1 25 -0.0000000000 -0.0000000000
2 2 3 25 -0.0000000000 -0.0000000000
2 2 1 26 -0.0000000000 -0.0000000000
2 2 3 26 -0.0000000000 0.0000000000
2 2 3 27 -0.0000000000 -0.0000000000
2 2 3 28 0.0000000000 0.0000000000
2 2 3 29 0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.5908769784 -0.0000378016
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 0.0000000000 -0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 2 6 -0.0000000000 -0.0000000000
3 2 3 6 -0.5828917463 0.0000176933
3 2 1 7 -0.0000000000 0.0000000000
3 2 2 7 -0.0000000000 -0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 1 9 0.0000000000 0.0000000000
3 2 2 9 -0.0000000000 -0.0000000000
3 2 1 10 -0.0000000000 -0.0000000000
3 2 2 10 -0.0000000000 0.0000000000
3 2 1 11 -0.0000000000 -0.0000000000
3 2 2 11 0.0000000000 -0.0000000000
3 2 3 11 -0.5908769784 -0.0000378016
3 2 1 12 -0.0000000000 -0.0000000000
3 2 2 12 -0.0000000000 0.0000000000
3 2 1 13 0.0000000000 0.0000000000
3 2 2 13 0.0000000000 0.0000000000
3 2 1 14 -0.0000000000 -0.0000000000
3 2 2 14 0.0000000000 -0.0000000000
3 2 1 15 -0.0000000000 -0.0000000000
3 2 2 15 0.0000000000 0.0000000000
3 2 1 16 -0.0000000000 0.0000000000
3 2 2 16 -0.0000000000 -0.0000000000
3 2 3 16 -0.5828917463 0.0000176933
3 2 1 17 0.0000000000 0.0000000000
3 2 2 17 -0.0000000000 -0.0000000000
3 2 1 18 -0.0000000000 0.0000000000
3 2 2 18 -0.0000000000 -0.0000000000
3 2 1 19 -0.0000000000 0.0000000000
3 2 2 19 -0.0000000000 0.0000000000
3 2 1 20 0.0000000000 0.0000000000
3 2 2 20 -0.0000000000 -0.0000000000
3 2 1 21 -0.0000000000 -0.0000000000
3 2 2 21 0.0000000000 0.0000000000
3 2 1 22 0.0000000000 0.0000000000
3 2 2 22 0.0000000000 -0.0000000000
3 2 1 23 0.0000000000 -0.0000000000
3 2 2 23 0.0000000000 -0.0000000000
3 2 1 24 -0.0000000000 0.0000000000
3 2 2 24 0.0000000000 -0.0000000000
3 2 1 25 0.0000000000 -0.0000000000
3 2 2 25 -0.0000000000 -0.0000000000
3 2 1 26 -0.0000000000 -0.0000000000
3 2 2 26 -0.0000000000 0.0000000000
3 2 1 27 0.0000000000 0.0000000000
3 2 2 27 -0.0000000000 -0.0000000000
3 2 1 28 0.0000000000 0.0000000000
3 2 2 28 0.0000000000 0.0000000000
3 2 1 29 0.0000000000 0.0000000000
3 2 2 29 0.0000000000 -0.0000000000
1 3 3 1 -0.0000233207 0.0000853807
1 3 2 2 0.0000000000 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 2 4 -0.0000000000 0.0000000000
1 3 3 4 0.0000000000 -0.0000000000
1 3 3 5 -0.0000000000 -0.0000000000
1 3 3 6 -0.0000233207 -0.0000853807
1 3 2 7 0.0000000000 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 2 8 0.0000000000 0.0000000000
1 3 3 8 -0.0000000000 0.0000000000
1 3 2 9 0.0000000000 0.0000000000
1 3 3 9 0.0000000000 -0.0000000000
1 3 3 10 -0.0000000000 -0.0000000000
1 3 3 11 -0.0000233207 0.0000853807
1 3 3 12 -0.0000000000 0.0000000000
1 3 3 13 0.0000000000 -0.0000000000
1 3 3 14 0.0000000000 0.0000000000
1 3 3 15 0.0000000000 0.0000000000
1 3 3 16 -0.0000233207 -0.0000853807
1 3 3 17 0.0000000000 -0.0000000000
1 3 3 18 0.0000000000 -0.0000000000
1 3 3 19 0.0000000000 -0.0000000000
1 3 3 20 -0.0000000000 0.0000000000
1 3 2 21 0.0000000000 -0.0000000000
1 3 3 21 -0.0000000000 -0.0000000000
1 3 3 22 -0.0000000000 -0.0000000000
1 3 3 23 0.0000000000 0.0000000000
1 3 3 24 -0.0000000000 -0.0000000000
1 3 2 25 -0.0000000000 -0.0000000000
1 3 3 25 -0.0000000000 0.0000000000
1 3 2 26 -0.0000000000 -0.0000000000
1 3 3 26 -0.0000000000 0.0000000000
1 3 3 27 -0.0000000000 -0.0000000000
1 3 3 28 -0.0000000000 0.0000000000
1 3 3 29 -0.0000000000 -0.0000000000
2 3 3 1 0.0000520401 -0.0000698208
2 3 1 2 0.0000000000 -0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 -0.0000000000 0.0000000000
2 3 3 4 -0.0000000000 -0.0000000000
2 3 3 5 -0.0000000000 -0.0000000000
2 3 3 6 -0.0000520401 -0.0000698208
2 3 1 7 0.0000000000 0.0000000000
2 3 3 7 0.0000000000 -0.0000000000
2 3 1 8 0.0000000000 0.0000000000
2 3 3 8 0.0000000000 -0.0000000000
2 3 1 9 0.0000000000 0.0000000000
2 3 3 9 -0.0000000000 -0.0000000000
2 3 3 10 -0.0000000000 -0.0000000000
2 3 3 11 -0.0000520401 0.0000698208
2 3 3 12 0.0000000000 -0.0000000000
2 3 3 13 -0.0000000000 -0.0000000000
2 3 3 14 -0.0000000000 -0.0000000000
2 3 3 15 0.0000000000 -0.0000000000
2 3 3 16 0.0000520401 0.0000698208
2 3 3 17 0.0000000000 0.0000000000
2 3 3 18 0.0000000000 0.0000000000
2 3 3 19 0.0000000000 -0.0000000000
2 3 3 20 -0.0000000000 -0.0000000000
2 3 1 21 0.0000000000 -0.0000000000
2 3 3 21 0.0000000000 -0.0000000000
2 3 3 22 -0.0000000000 -0.0000000000
2 3 3 23 -0.0000000000 0.0000000000
2 3 3 24 -0.0000000000 0.0000000000
2 3 1 25 -0.0000000000 -0.0000000000
2 3 3 25 0.0000000000 -0.0000000000
2 3 1 26 -0.0000000000 -0.0000000000
2 3 3 26 0.0000000000 0.0000000000
2 3 3 27 -0.0000000000 -0.0000000000
2 3 3 28 0.0000000000 0.0000000000
2 3 3 29 0.0000000000 -0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 -0.0000000000 0.0000000000
3 3 3 1 -0.1230434339 -0.0002064285
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 1 4 0.0000000000 -0.0000000000
3 3 2 4 -0.0000000000 -0.0000000000
3 3 1 5 -0.0000000000 -0.0000000000
3 3 2 5 -0.0000000000 -0.0000000000
3 3 1 6 -0.0000000000 -0.0000000000
3 3 2 6 -0.0000000000 -0.0000000000
3 3 3 6 -0.1273149075 0.0003052721
3 3 1 7 0.0000000000 0.0000000000
3 3 2 7 0.0000000000 -0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 -0.0000000000
3 3 1 9 0.0000000000 -0.0000000000
3 3 2 9 -0.0000000000 -0.0000000000
3 3 1 10 -0.0000000000 -0.0000000000
3 3 2 10 -0.0000000000 -0.0000000000
3 3 1 11 0.0000000000 0.0000000000
3 3 2 11 -0.0000000000 0.0000000000
3 3 3 11 -0.1230434339 -0.0002064285
3 3 1 12 -0.0000000000 0.0000000000
3 3 2 12 0.0000000000 -0.0000000000
3 3 1 13 0.0000000000 -0.0000000000
3 3 2 13 -0.0000000000 -0.0000000000
3 3 1 14 0.0000000000 0.0000000000
3 3 2 14 -0.0000000000 -0.0000000000
3 3 1 15 0.0000000000 0.0000000000
3 3 2 15 0.0000000000 -0.0000000000
3 3 1 16 0.0000000000 -0.0000000000
3 3 2 16 -0.0000000000 -0.0000000000
3 3 3 16 -0.1273149075 0.0003052721
3 3 1 17 0.0000000000 -0.0000000000
3 3 2 17 0.0000000000 0.0000000000
3 3 1 18 0.0000000000 -0.0000000000
3 3 2 18 0.0000000000 0.0000000000
3 3 1 19 0.0000000000 -0.0000000000
3 3 2 19 0.0000000000 -0.0000000000
3 3 1 20 -0.0000000000 0.0000000000
3 3 2 20 -0.0000000000 -0.0000000000
3 3 1 21 -0.0000000000 -0.0000000000
3 3 2 21 0.0000000000 -0.0000000000
3 3 1 22 -0.0000000000 -0.0000000000
3 3 2 22 -0.0000000000 -0.0000000000
3 3 1 23 0.0000000000 0.0000000000
3 3 2 23 -0.0000000000 0.0000000000
3 3 1 24 -0.0000000000 -0.0000000000
3 3 2 24 -0.0000000000 0.0000000000
3 3 1 25 -0.0000000000 0.0000000000
3 3 2 25 0.0000000000 -0.0000000000
3 3 1 26 -0.0000000000 0.0000000000
3 3 2 26 0.0000000000 0.0000000000
3 3 1 27 -0.0000000000 -0.0000000000
3 3 2 27 -0.0000000000 -0.0000000000
3 3 1 28 -0.0000000000 0.0000000000
3 3 2 28 0.0000000000 0.0000000000
3 3 1 29 -0.0000000000 -0.0000000000
3 3 2 29 0.0000000000 -0.0000000000
1 4 3 1 -0.0000389480 -0.0000503282
1 4 2 2 -0.0000000000 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 2 3 -0.0000000000 -0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
1 4 3 5 0.0000000000 0.0000000000
1 4 3 6 0.0000188886 0.0000149924
1 4 2 7 -0.0000000000 -0.0000000000
1 4 3 7 -0.0000000000 -0.0000000000
1 4 2 8 -0.0000000000 -0.0000000000
1 4 3 8 -0.0000000000 0.0000000000
1 4 2 9 0.0000000000 -0.0000000000
1 4 3 9 0.0000000000 0.0000000000
1 4 3 10 -0.0000000000 -0.0000000000
1 4 3 11 -0.0000389480 -0.0000503282
1 4 3 12 -0.0000000000 0.0000000000
1 4 3 13 -0.0000000000 0.0000000000
1 4 3 14 -0.0000000000 -0.0000000000
1 4 3 15 0.0000000000 -0.0000000000
1 4 3 16 0.0000188886 0.0000149924
1 4 3 17 0.0000000000 0.0000000000
1 4 3 18 0.0000000000 0.0000000000
1 4 3 19 0.0000000000 0.0000000000
1 4 3 20 0.0000000000 0.0000000000
1 4 2 21 -0.0000000000 -0.0000000000
1 4 3 21 0.0000000000 0.0000000000
1 4 3 22 0.0000000000 0.0000000000
1 4 3 23 0.0000000000 -0.0000000000
1 4 3 24 0.0000000000 0.0000000000
1 4 2 25 -0.0000000000 -0.0000000000
1 4 3 25 0.0000000000 -0.0000000000
1 4 2 26 -0.0000000000 -0.0000000000
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3 28 1 24 0.0000000000 0.0000000000
3 28 2 24 -0.0000000000 0.0000000000
3 28 1 25 0.0000000000 -0.0000000000
3 28 2 25 0.0000000000 0.0000000000
3 28 1 26 0.0000000000 0.0000000000
3 28 2 26 -0.0000000000 0.0000000000
3 28 1 27 0.0000000000 0.0000000000
3 28 2 27 0.0000000000 0.0000000000
3 28 1 28 -0.0000000000 0.0000000000
3 28 2 28 0.0000000000 0.0000000000
3 28 1 29 -0.0000000000 -0.0000000000
3 28 2 29 -0.0000000000 0.0000000000
1 29 3 1 0.0000124032 -0.0000693283
1 29 3 2 0.0000000000 -0.0000000000
1 29 3 3 -0.0000000000 0.0000000000
1 29 3 4 -0.0000000000 0.0000000000
1 29 3 5 0.0000000000 0.0000000000
1 29 3 6 -0.0000658935 -0.0000682446
1 29 3 7 -0.0000000000 -0.0000000000
1 29 3 8 -0.0000000000 0.0000000000
1 29 3 9 0.0000000000 -0.0000000000
1 29 3 10 -0.0000000000 -0.0000000000
1 29 3 11 0.0000234416 -0.0000095019
1 29 3 12 -0.0000000000 0.0000000000
1 29 3 13 0.0000000000 0.0000000000
1 29 3 14 0.0000000000 0.0000000000
1 29 3 15 0.0000000000 0.0000000000
1 29 3 16 0.0000109123 -0.0000119573
1 29 3 17 -0.0000000000 0.0000000000
1 29 3 18 0.0000000000 0.0000000000
1 29 3 19 0.0000000000 0.0000000000
1 29 3 20 -0.0000000000 -0.0000000000
1 29 3 21 -0.0000000000 -0.0000000000
1 29 3 22 -0.0000000000 0.0000000000
1 29 3 23 0.0000000000 0.0000000000
1 29 3 24 -0.0000000000 0.0000000000
1 29 3 25 -0.0000000000 0.0000000000
1 29 3 26 0.0000000000 -0.0000000000
1 29 3 27 0.0000000000 -0.0000000000
1 29 3 28 -0.0000000000 0.0000000000
1 29 3 29 0.0000000000 0.0000000000
2 29 3 1 0.0000431354 0.0000092620
2 29 3 2 0.0000000000 0.0000000000
2 29 3 3 0.0000000000 0.0000000000
2 29 3 4 -0.0000000000 0.0000000000
2 29 3 5 -0.0000000000 0.0000000000
2 29 3 6 0.0000229683 -0.0000723507
2 29 3 7 0.0000000000 0.0000000000
2 29 3 8 -0.0000000000 -0.0000000000
2 29 3 9 0.0000000000 0.0000000000
2 29 3 10 -0.0000000000 0.0000000000
2 29 3 11 -0.0000099095 0.0000002755
2 29 3 12 -0.0000000000 0.0000000000
2 29 3 13 0.0000000000 -0.0000000000
2 29 3 14 0.0000000000 0.0000000000
2 29 3 15 -0.0000000000 0.0000000000
2 29 3 16 0.0000334811 -0.0000070381
2 29 3 17 0.0000000000 0.0000000000
2 29 3 18 -0.0000000000 -0.0000000000
2 29 3 19 -0.0000000000 0.0000000000
2 29 3 20 -0.0000000000 0.0000000000
2 29 3 21 -0.0000000000 0.0000000000
2 29 3 22 -0.0000000000 0.0000000000
2 29 3 23 -0.0000000000 0.0000000000
2 29 3 24 0.0000000000 0.0000000000
2 29 3 25 -0.0000000000 0.0000000000
2 29 3 26 0.0000000000 0.0000000000
2 29 3 27 0.0000000000 0.0000000000
2 29 3 28 -0.0000000000 -0.0000000000
2 29 3 29 0.0000000000 0.0000000000
3 29 1 1 0.0000000000 -0.0000000000
3 29 2 1 0.0000000000 -0.0000000000
3 29 3 1 0.0011374938 0.0015706363
3 29 1 2 0.0000000000 -0.0000000000
3 29 2 2 0.0000000000 0.0000000000
3 29 1 3 -0.0000000000 0.0000000000
3 29 2 3 0.0000000000 0.0000000000
3 29 1 4 -0.0000000000 0.0000000000
3 29 2 4 -0.0000000000 0.0000000000
3 29 1 5 0.0000000000 0.0000000000
3 29 2 5 -0.0000000000 0.0000000000
3 29 1 6 -0.0000000000 0.0000000000
3 29 2 6 -0.0000000000 -0.0000000000
3 29 3 6 0.0276604819 0.0001011056
3 29 1 7 -0.0000000000 -0.0000000000
3 29 2 7 0.0000000000 0.0000000000
3 29 1 8 -0.0000000000 0.0000000000
3 29 2 8 -0.0000000000 -0.0000000000
3 29 1 9 0.0000000000 -0.0000000000
3 29 2 9 0.0000000000 0.0000000000
3 29 1 10 -0.0000000000 -0.0000000000
3 29 2 10 -0.0000000000 0.0000000000
3 29 1 11 -0.0000000000 0.0000000000
3 29 2 11 0.0000000000 -0.0000000000
3 29 3 11 -0.0000316026 0.0043950492
3 29 1 12 -0.0000000000 0.0000000000
3 29 2 12 -0.0000000000 0.0000000000
3 29 1 13 0.0000000000 0.0000000000
3 29 2 13 0.0000000000 -0.0000000000
3 29 1 14 0.0000000000 0.0000000000
3 29 2 14 0.0000000000 0.0000000000
3 29 1 15 0.0000000000 0.0000000000
3 29 2 15 -0.0000000000 0.0000000000
3 29 1 16 0.0000000000 0.0000000000
3 29 2 16 -0.0000000000 0.0000000000
3 29 3 16 0.0177907174 -0.0000524723
3 29 1 17 -0.0000000000 0.0000000000
3 29 2 17 0.0000000000 0.0000000000
3 29 1 18 0.0000000000 0.0000000000
3 29 2 18 -0.0000000000 -0.0000000000
3 29 1 19 0.0000000000 0.0000000000
3 29 2 19 -0.0000000000 0.0000000000
3 29 1 20 -0.0000000000 -0.0000000000
3 29 2 20 -0.0000000000 0.0000000000
3 29 1 21 -0.0000000000 -0.0000000000
3 29 2 21 -0.0000000000 0.0000000000
3 29 1 22 -0.0000000000 0.0000000000
3 29 2 22 -0.0000000000 0.0000000000
3 29 1 23 0.0000000000 0.0000000000
3 29 2 23 -0.0000000000 0.0000000000
3 29 1 24 -0.0000000000 0.0000000000
3 29 2 24 0.0000000000 0.0000000000
3 29 1 25 -0.0000000000 0.0000000000
3 29 2 25 -0.0000000000 0.0000000000
3 29 1 26 0.0000000000 -0.0000000000
3 29 2 26 0.0000000000 0.0000000000
3 29 1 27 0.0000000000 -0.0000000000
3 29 2 27 0.0000000000 0.0000000000
3 29 1 28 -0.0000000000 0.0000000000
3 29 2 28 -0.0000000000 -0.0000000000
3 29 1 29 0.0000000000 0.0000000000
3 29 2 29 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 3 1 -0.0000006022 -0.0000043743
1 1 3 2 -0.0000000000 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 3 5 -0.0000000000 0.0000000000
1 1 3 6 -0.0000003384 -0.0000000213
1 1 3 7 -0.0000000000 -0.0000000000
1 1 3 8 0.0000000000 0.0000000000
1 1 3 9 -0.0000000000 -0.0000000000
1 1 3 10 0.0000000000 -0.0000000000
1 1 3 11 0.0000000362 0.0000000953
1 1 3 12 -0.0000000000 0.0000000000
1 1 3 13 0.0000000000 0.0000000000
1 1 3 14 0.0000000000 0.0000000000
1 1 3 15 0.0000000000 0.0000000000
1 1 3 16 -0.0000002979 -0.0000000482
1 1 3 17 -0.0000000000 -0.0000000000
1 1 3 18 -0.0000000000 0.0000000000
1 1 3 19 0.0000000000 -0.0000000000
1 1 3 20 0.0000000000 0.0000000000
1 1 3 21 0.0000000000 0.0000000000
1 1 3 22 -0.0000000000 0.0000000000
1 1 3 23 -0.0000000000 0.0000000000
1 1 3 24 -0.0000000000 -0.0000000000
1 1 3 25 -0.0000000000 -0.0000000000
1 1 3 26 0.0000000000 0.0000000000
1 1 3 27 0.0000000000 0.0000000000
1 1 3 28 -0.0000000000 -0.0000000000
1 1 3 29 0.0000000000 0.0000000000
2 1 3 1 -0.0000010827 -0.0000055108
2 1 3 2 -0.0000000000 0.0000000000
2 1 3 3 -0.0000000000 -0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 3 5 -0.0000000000 -0.0000000000
2 1 3 6 0.0000000808 -0.0000000727
2 1 3 7 0.0000000000 0.0000000000
2 1 3 8 0.0000000000 -0.0000000000
2 1 3 9 0.0000000000 0.0000000000
2 1 3 10 0.0000000000 0.0000000000
2 1 3 11 0.0000000966 0.0000000459
2 1 3 12 0.0000000000 -0.0000000000
2 1 3 13 0.0000000000 0.0000000000
2 1 3 14 -0.0000000000 0.0000000000
2 1 3 15 0.0000000000 0.0000000000
2 1 3 16 -0.0000001124 0.0000001466
2 1 3 17 0.0000000000 0.0000000000
2 1 3 18 -0.0000000000 0.0000000000
2 1 3 19 0.0000000000 0.0000000000
2 1 3 20 -0.0000000000 -0.0000000000
2 1 3 21 0.0000000000 0.0000000000
2 1 3 22 0.0000000000 0.0000000000
2 1 3 23 -0.0000000000 -0.0000000000
2 1 3 24 0.0000000000 -0.0000000000
2 1 3 25 0.0000000000 0.0000000000
2 1 3 26 0.0000000000 0.0000000000
2 1 3 27 0.0000000000 0.0000000000
2 1 3 28 -0.0000000000 -0.0000000000
2 1 3 29 0.0000000000 0.0000000000
3 1 1 1 -0.0000006022 0.0000043743
3 1 2 1 -0.0000010827 0.0000055108
3 1 3 1 0.0335060831 0.0000000000
3 1 1 2 0.0000013922 0.0000006731
3 1 2 2 -0.0000014602 -0.0000009096
3 1 3 2 -0.0103414003 0.0000006616
3 1 1 3 -0.0000001361 -0.0000004981
3 1 2 3 0.0000004554 0.0000006110
3 1 3 3 -0.0021534794 0.0000036129
3 1 1 4 -0.0000002272 0.0000002936
3 1 2 4 0.0000018975 0.0000006601
3 1 3 4 0.0002453357 0.0000010380
3 1 1 5 -0.0000033561 -0.0000015736
3 1 2 5 -0.0000002433 -0.0000003083
3 1 3 5 0.0002142104 -0.0001216094
3 1 1 6 -0.0000003384 -0.0000000213
3 1 2 6 -0.0000000808 0.0000000727
3 1 3 6 0.0001786355 -0.0004316585
3 1 1 7 0.0000004252 -0.0000010744
3 1 2 7 0.0000014923 0.0000012684
3 1 3 7 0.0073571529 0.0073309507
3 1 1 8 -0.0000000098 -0.0000002365
3 1 2 8 -0.0000001343 -0.0000001034
3 1 3 8 0.0014760605 0.0014837962
3 1 1 9 0.0000001102 0.0000000875
3 1 2 9 -0.0000000193 0.0000001781
3 1 3 9 0.0000322493 -0.0000251735
3 1 1 10 -0.0000001249 0.0000012164
3 1 2 10 -0.0000003960 -0.0000000499
3 1 3 10 -0.0001937329 -0.0003584793
3 1 1 11 0.0000000362 -0.0000000953
3 1 2 11 -0.0000000966 0.0000000459
3 1 3 11 0.0006373534 0.0000000031
3 1 1 12 -0.0000000362 -0.0000001346
3 1 2 12 -0.0000005750 -0.0000003693
3 1 3 12 0.0000183054 -0.0000087037
3 1 1 13 -0.0000000088 0.0000000507
3 1 2 13 0.0000002695 0.0000001081
3 1 3 13 -0.0000852162 0.0000113181
3 1 1 14 0.0000000637 -0.0000000698
3 1 2 14 0.0000002930 -0.0000000616
3 1 3 14 0.0003122705 -0.0000009180
3 1 1 15 -0.0000006064 -0.0000004695
3 1 2 15 0.0000002222 0.0000001302
3 1 3 15 0.0000772843 0.0000105345
3 1 1 16 -0.0000002979 -0.0000000482
3 1 2 16 -0.0000001124 0.0000001466
3 1 3 16 0.0000362892 -0.0001660196
3 1 1 17 0.0000002625 0.0000003677
3 1 2 17 0.0000000268 -0.0000001578
3 1 3 17 -0.0000148616 0.0000012350
3 1 1 18 -0.0000002224 -0.0000002004
3 1 2 18 0.0000001009 0.0000000956
3 1 3 18 0.0000564246 0.0000773116
3 1 1 19 0.0000001368 0.0000000554
3 1 2 19 0.0000000867 0.0000000024
3 1 3 19 -0.0000005531 -0.0000769212
3 1 1 20 -0.0000003461 0.0000004032
3 1 2 20 -0.0000000473 -0.0000001180
3 1 3 20 -0.0000439181 -0.0000288068
3 1 1 21 0.0000000702 -0.0000000062
3 1 2 21 -0.0000000260 0.0000001663
3 1 3 21 0.0006769001 -0.0000009959
3 1 1 22 0.0000005668 0.0000002804
3 1 2 22 0.0000007919 0.0000005819
3 1 3 22 -0.0103583400 0.0000001655
3 1 1 23 0.0000000189 0.0000002975
3 1 2 23 0.0000000280 -0.0000000689
3 1 3 23 -0.0021523046 -0.0000028238
3 1 1 24 -0.0000003844 -0.0000003981
3 1 2 24 -0.0000002010 0.0000006331
3 1 3 24 0.0001293185 0.0000017692
3 1 1 25 0.0000000804 -0.0000000958
3 1 2 25 0.0000001242 0.0000000372
3 1 3 25 0.0000764721 0.0000152183
3 1 1 26 -0.0000000006 -0.0000000103
3 1 2 26 -0.0000001473 0.0000001542
3 1 3 26 0.0001796980 -0.0000514886
3 1 1 27 -0.0000001052 -0.0000012565
3 1 2 27 -0.0000004008 -0.0000002559
3 1 3 27 0.0077343197 0.0077074580
3 1 1 28 -0.0000002213 0.0000000574
3 1 2 28 -0.0000002727 0.0000002189
3 1 3 28 0.0011692054 0.0011700133
3 1 1 29 0.0000000724 0.0000004045
3 1 2 29 0.0000003775 -0.0000000811
3 1 3 29 0.0000199082 -0.0000274889
1 2 3 1 0.0000013922 -0.0000006731
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 3 5 0.0000000000 0.0000000000
1 2 3 6 0.0000013922 0.0000006731
1 2 2 7 0.0000000000 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 2 8 0.0000000000 0.0000000000
1 2 3 8 -0.0000000000 0.0000000000
1 2 2 9 0.0000000000 0.0000000000
1 2 3 9 0.0000000000 0.0000000000
1 2 3 10 -0.0000000000 -0.0000000000
1 2 3 11 0.0000013922 -0.0000006731
1 2 3 12 -0.0000000000 -0.0000000000
1 2 3 13 0.0000000000 0.0000000000
1 2 3 14 -0.0000000000 -0.0000000000
1 2 3 15 -0.0000000000 -0.0000000000
1 2 3 16 0.0000013922 0.0000006731
1 2 3 17 0.0000000000 0.0000000000
1 2 3 18 -0.0000000000 0.0000000000
1 2 3 19 -0.0000000000 0.0000000000
1 2 3 20 0.0000000000 0.0000000000
1 2 2 21 0.0000000000 -0.0000000000
1 2 3 21 -0.0000000000 -0.0000000000
1 2 3 22 0.0000000000 0.0000000000
1 2 3 23 0.0000000000 -0.0000000000
1 2 3 24 -0.0000000000 0.0000000000
1 2 2 25 -0.0000000000 -0.0000000000
1 2 3 25 0.0000000000 -0.0000000000
1 2 2 26 -0.0000000000 -0.0000000000
1 2 3 26 -0.0000000000 -0.0000000000
1 2 3 27 0.0000000000 0.0000000000
1 2 3 28 0.0000000000 0.0000000000
1 2 3 29 0.0000000000 0.0000000000
2 2 3 1 -0.0000014602 0.0000009096
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 3 4 0.0000000000 -0.0000000000
2 2 3 5 0.0000000000 0.0000000000
2 2 3 6 0.0000014602 0.0000009096
2 2 1 7 0.0000000000 0.0000000000
2 2 3 7 -0.0000000000 -0.0000000000
2 2 1 8 0.0000000000 0.0000000000
2 2 3 8 0.0000000000 0.0000000000
2 2 1 9 0.0000000000 0.0000000000
2 2 3 9 -0.0000000000 -0.0000000000
2 2 3 10 -0.0000000000 0.0000000000
2 2 3 11 0.0000014602 -0.0000009096
2 2 3 12 -0.0000000000 0.0000000000
2 2 3 13 0.0000000000 0.0000000000
2 2 3 14 0.0000000000 -0.0000000000
2 2 3 15 0.0000000000 0.0000000000
2 2 3 16 -0.0000014602 -0.0000009096
2 2 3 17 -0.0000000000 -0.0000000000
2 2 3 18 -0.0000000000 -0.0000000000
2 2 3 19 -0.0000000000 0.0000000000
2 2 3 20 -0.0000000000 -0.0000000000
2 2 1 21 0.0000000000 -0.0000000000
2 2 3 21 0.0000000000 0.0000000000
2 2 3 22 0.0000000000 -0.0000000000
2 2 3 23 0.0000000000 -0.0000000000
2 2 3 24 0.0000000000 -0.0000000000
2 2 1 25 -0.0000000000 -0.0000000000
2 2 3 25 -0.0000000000 -0.0000000000
2 2 1 26 -0.0000000000 -0.0000000000
2 2 3 26 -0.0000000000 0.0000000000
2 2 3 27 -0.0000000000 -0.0000000000
2 2 3 28 0.0000000000 0.0000000000
2 2 3 29 0.0000000000 -0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.0103414003 -0.0000006616
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 0.0000000000 -0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 2 6 -0.0000000000 -0.0000000000
3 2 3 6 -0.0102016445 0.0000003097
3 2 1 7 -0.0000000000 0.0000000000
3 2 2 7 -0.0000000000 -0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 1 9 0.0000000000 0.0000000000
3 2 2 9 -0.0000000000 -0.0000000000
3 2 1 10 -0.0000000000 -0.0000000000
3 2 2 10 -0.0000000000 0.0000000000
3 2 1 11 -0.0000000000 -0.0000000000
3 2 2 11 0.0000000000 -0.0000000000
3 2 3 11 -0.0103414003 -0.0000006616
3 2 1 12 -0.0000000000 -0.0000000000
3 2 2 12 -0.0000000000 0.0000000000
3 2 1 13 0.0000000000 0.0000000000
3 2 2 13 0.0000000000 0.0000000000
3 2 1 14 -0.0000000000 -0.0000000000
3 2 2 14 0.0000000000 -0.0000000000
3 2 1 15 -0.0000000000 -0.0000000000
3 2 2 15 0.0000000000 0.0000000000
3 2 1 16 -0.0000000000 0.0000000000
3 2 2 16 -0.0000000000 -0.0000000000
3 2 3 16 -0.0102016445 0.0000003097
3 2 1 17 0.0000000000 0.0000000000
3 2 2 17 -0.0000000000 -0.0000000000
3 2 1 18 -0.0000000000 0.0000000000
3 2 2 18 -0.0000000000 -0.0000000000
3 2 1 19 -0.0000000000 0.0000000000
3 2 2 19 -0.0000000000 0.0000000000
3 2 1 20 0.0000000000 0.0000000000
3 2 2 20 -0.0000000000 -0.0000000000
3 2 1 21 -0.0000000000 -0.0000000000
3 2 2 21 0.0000000000 0.0000000000
3 2 1 22 0.0000000000 0.0000000000
3 2 2 22 0.0000000000 -0.0000000000
3 2 1 23 0.0000000000 -0.0000000000
3 2 2 23 0.0000000000 -0.0000000000
3 2 1 24 -0.0000000000 0.0000000000
3 2 2 24 0.0000000000 -0.0000000000
3 2 1 25 0.0000000000 -0.0000000000
3 2 2 25 -0.0000000000 -0.0000000000
3 2 1 26 -0.0000000000 -0.0000000000
3 2 2 26 -0.0000000000 0.0000000000
3 2 1 27 0.0000000000 0.0000000000
3 2 2 27 -0.0000000000 -0.0000000000
3 2 1 28 0.0000000000 0.0000000000
3 2 2 28 0.0000000000 0.0000000000
3 2 1 29 0.0000000000 0.0000000000
3 2 2 29 0.0000000000 -0.0000000000
1 3 3 1 -0.0000001361 0.0000004981
1 3 2 2 0.0000000000 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 2 4 -0.0000000000 0.0000000000
1 3 3 4 0.0000000000 -0.0000000000
1 3 3 5 -0.0000000000 -0.0000000000
1 3 3 6 -0.0000001361 -0.0000004981
1 3 2 7 0.0000000000 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 2 8 0.0000000000 0.0000000000
1 3 3 8 -0.0000000000 0.0000000000
1 3 2 9 0.0000000000 0.0000000000
1 3 3 9 0.0000000000 -0.0000000000
1 3 3 10 -0.0000000000 -0.0000000000
1 3 3 11 -0.0000001361 0.0000004981
1 3 3 12 -0.0000000000 0.0000000000
1 3 3 13 0.0000000000 -0.0000000000
1 3 3 14 0.0000000000 0.0000000000
1 3 3 15 0.0000000000 0.0000000000
1 3 3 16 -0.0000001361 -0.0000004981
1 3 3 17 0.0000000000 -0.0000000000
1 3 3 18 0.0000000000 -0.0000000000
1 3 3 19 0.0000000000 -0.0000000000
1 3 3 20 -0.0000000000 0.0000000000
1 3 2 21 0.0000000000 -0.0000000000
1 3 3 21 -0.0000000000 -0.0000000000
1 3 3 22 -0.0000000000 -0.0000000000
1 3 3 23 0.0000000000 0.0000000000
1 3 3 24 -0.0000000000 -0.0000000000
1 3 2 25 -0.0000000000 -0.0000000000
1 3 3 25 -0.0000000000 0.0000000000
1 3 2 26 -0.0000000000 -0.0000000000
1 3 3 26 -0.0000000000 0.0000000000
1 3 3 27 -0.0000000000 -0.0000000000
1 3 3 28 -0.0000000000 0.0000000000
1 3 3 29 -0.0000000000 -0.0000000000
2 3 3 1 0.0000004554 -0.0000006110
2 3 1 2 0.0000000000 -0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 -0.0000000000 0.0000000000
2 3 3 4 -0.0000000000 -0.0000000000
2 3 3 5 -0.0000000000 -0.0000000000
2 3 3 6 -0.0000004554 -0.0000006110
2 3 1 7 0.0000000000 0.0000000000
2 3 3 7 0.0000000000 -0.0000000000
2 3 1 8 0.0000000000 0.0000000000
2 3 3 8 0.0000000000 -0.0000000000
2 3 1 9 0.0000000000 0.0000000000
2 3 3 9 -0.0000000000 -0.0000000000
2 3 3 10 -0.0000000000 -0.0000000000
2 3 3 11 -0.0000004554 0.0000006110
2 3 3 12 0.0000000000 -0.0000000000
2 3 3 13 -0.0000000000 -0.0000000000
2 3 3 14 -0.0000000000 -0.0000000000
2 3 3 15 0.0000000000 -0.0000000000
2 3 3 16 0.0000004554 0.0000006110
2 3 3 17 0.0000000000 0.0000000000
2 3 3 18 0.0000000000 0.0000000000
2 3 3 19 0.0000000000 -0.0000000000
2 3 3 20 -0.0000000000 -0.0000000000
2 3 1 21 0.0000000000 -0.0000000000
2 3 3 21 0.0000000000 -0.0000000000
2 3 3 22 -0.0000000000 -0.0000000000
2 3 3 23 -0.0000000000 0.0000000000
2 3 3 24 -0.0000000000 0.0000000000
2 3 1 25 -0.0000000000 -0.0000000000
2 3 3 25 0.0000000000 -0.0000000000
2 3 1 26 -0.0000000000 -0.0000000000
2 3 3 26 0.0000000000 0.0000000000
2 3 3 27 -0.0000000000 -0.0000000000
2 3 3 28 0.0000000000 0.0000000000
2 3 3 29 0.0000000000 -0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 -0.0000000000 0.0000000000
3 3 3 1 -0.0021534794 -0.0000036129
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 1 4 0.0000000000 -0.0000000000
3 3 2 4 -0.0000000000 -0.0000000000
3 3 1 5 -0.0000000000 -0.0000000000
3 3 2 5 -0.0000000000 -0.0000000000
3 3 1 6 -0.0000000000 -0.0000000000
3 3 2 6 -0.0000000000 -0.0000000000
3 3 3 6 -0.0022282378 0.0000053428
3 3 1 7 0.0000000000 0.0000000000
3 3 2 7 0.0000000000 -0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 -0.0000000000
3 3 1 9 0.0000000000 -0.0000000000
3 3 2 9 -0.0000000000 -0.0000000000
3 3 1 10 -0.0000000000 -0.0000000000
3 3 2 10 -0.0000000000 -0.0000000000
3 3 1 11 0.0000000000 0.0000000000
3 3 2 11 -0.0000000000 0.0000000000
3 3 3 11 -0.0021534794 -0.0000036129
3 3 1 12 -0.0000000000 0.0000000000
3 3 2 12 0.0000000000 -0.0000000000
3 3 1 13 0.0000000000 -0.0000000000
3 3 2 13 -0.0000000000 -0.0000000000
3 3 1 14 0.0000000000 0.0000000000
3 3 2 14 -0.0000000000 -0.0000000000
3 3 1 15 0.0000000000 0.0000000000
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3 28 1 14 -0.0000000000 0.0000000000
3 28 2 14 0.0000000000 -0.0000000000
3 28 1 15 0.0000000000 -0.0000000000
3 28 2 15 0.0000000000 0.0000000000
3 28 1 16 -0.0000000000 0.0000000000
3 28 2 16 0.0000000000 -0.0000000000
3 28 3 16 -0.0000941407 -0.0000151667
3 28 1 17 0.0000000000 -0.0000000000
3 28 2 17 -0.0000000000 -0.0000000000
3 28 1 18 0.0000000000 0.0000000000
3 28 2 18 -0.0000000000 0.0000000000
3 28 1 19 -0.0000000000 -0.0000000000
3 28 2 19 -0.0000000000 0.0000000000
3 28 1 20 -0.0000000000 0.0000000000
3 28 2 20 0.0000000000 0.0000000000
3 28 1 21 0.0000000000 -0.0000000000
3 28 2 21 0.0000000000 -0.0000000000
3 28 1 22 -0.0000000000 0.0000000000
3 28 2 22 0.0000000000 -0.0000000000
3 28 1 23 0.0000000000 0.0000000000
3 28 2 23 0.0000000000 0.0000000000
3 28 1 24 0.0000000000 0.0000000000
3 28 2 24 -0.0000000000 0.0000000000
3 28 1 25 0.0000000000 -0.0000000000
3 28 2 25 0.0000000000 0.0000000000
3 28 1 26 0.0000000000 0.0000000000
3 28 2 26 -0.0000000000 0.0000000000
3 28 1 27 0.0000000000 0.0000000000
3 28 2 27 0.0000000000 0.0000000000
3 28 1 28 -0.0000000000 0.0000000000
3 28 2 28 0.0000000000 0.0000000000
3 28 1 29 -0.0000000000 -0.0000000000
3 28 2 29 -0.0000000000 0.0000000000
1 29 3 1 0.0000000724 -0.0000004045
1 29 3 2 0.0000000000 -0.0000000000
1 29 3 3 -0.0000000000 0.0000000000
1 29 3 4 -0.0000000000 0.0000000000
1 29 3 5 0.0000000000 0.0000000000
1 29 3 6 -0.0000003844 -0.0000003981
1 29 3 7 -0.0000000000 -0.0000000000
1 29 3 8 -0.0000000000 0.0000000000
1 29 3 9 0.0000000000 -0.0000000000
1 29 3 10 -0.0000000000 -0.0000000000
1 29 3 11 0.0000001368 -0.0000000554
1 29 3 12 -0.0000000000 0.0000000000
1 29 3 13 0.0000000000 0.0000000000
1 29 3 14 0.0000000000 0.0000000000
1 29 3 15 0.0000000000 0.0000000000
1 29 3 16 0.0000000637 -0.0000000698
1 29 3 17 -0.0000000000 0.0000000000
1 29 3 18 0.0000000000 0.0000000000
1 29 3 19 0.0000000000 0.0000000000
1 29 3 20 -0.0000000000 -0.0000000000
1 29 3 21 -0.0000000000 -0.0000000000
1 29 3 22 -0.0000000000 0.0000000000
1 29 3 23 0.0000000000 0.0000000000
1 29 3 24 -0.0000000000 0.0000000000
1 29 3 25 -0.0000000000 0.0000000000
1 29 3 26 0.0000000000 -0.0000000000
1 29 3 27 0.0000000000 -0.0000000000
1 29 3 28 -0.0000000000 0.0000000000
1 29 3 29 0.0000000000 0.0000000000
2 29 3 1 0.0000003775 0.0000000811
2 29 3 2 0.0000000000 0.0000000000
2 29 3 3 0.0000000000 0.0000000000
2 29 3 4 -0.0000000000 0.0000000000
2 29 3 5 -0.0000000000 0.0000000000
2 29 3 6 0.0000002010 -0.0000006331
2 29 3 7 0.0000000000 0.0000000000
2 29 3 8 -0.0000000000 -0.0000000000
2 29 3 9 0.0000000000 0.0000000000
2 29 3 10 -0.0000000000 0.0000000000
2 29 3 11 -0.0000000867 0.0000000024
2 29 3 12 -0.0000000000 0.0000000000
2 29 3 13 0.0000000000 -0.0000000000
2 29 3 14 0.0000000000 0.0000000000
2 29 3 15 -0.0000000000 0.0000000000
2 29 3 16 0.0000002930 -0.0000000616
2 29 3 17 0.0000000000 0.0000000000
2 29 3 18 -0.0000000000 -0.0000000000
2 29 3 19 -0.0000000000 0.0000000000
2 29 3 20 -0.0000000000 0.0000000000
2 29 3 21 -0.0000000000 0.0000000000
2 29 3 22 -0.0000000000 0.0000000000
2 29 3 23 -0.0000000000 0.0000000000
2 29 3 24 0.0000000000 0.0000000000
2 29 3 25 -0.0000000000 0.0000000000
2 29 3 26 0.0000000000 0.0000000000
2 29 3 27 0.0000000000 0.0000000000
2 29 3 28 -0.0000000000 -0.0000000000
2 29 3 29 0.0000000000 0.0000000000
3 29 1 1 0.0000000000 -0.0000000000
3 29 2 1 0.0000000000 -0.0000000000
3 29 3 1 0.0000199082 0.0000274889
3 29 1 2 0.0000000000 -0.0000000000
3 29 2 2 0.0000000000 0.0000000000
3 29 1 3 -0.0000000000 0.0000000000
3 29 2 3 0.0000000000 0.0000000000
3 29 1 4 -0.0000000000 0.0000000000
3 29 2 4 -0.0000000000 0.0000000000
3 29 1 5 0.0000000000 0.0000000000
3 29 2 5 -0.0000000000 0.0000000000
3 29 1 6 -0.0000000000 0.0000000000
3 29 2 6 -0.0000000000 -0.0000000000
3 29 3 6 0.0004841077 0.0000017695
3 29 1 7 -0.0000000000 -0.0000000000
3 29 2 7 0.0000000000 0.0000000000
3 29 1 8 -0.0000000000 0.0000000000
3 29 2 8 -0.0000000000 -0.0000000000
3 29 1 9 0.0000000000 -0.0000000000
3 29 2 9 0.0000000000 0.0000000000
3 29 1 10 -0.0000000000 -0.0000000000
3 29 2 10 -0.0000000000 0.0000000000
3 29 1 11 -0.0000000000 0.0000000000
3 29 2 11 0.0000000000 -0.0000000000
3 29 3 11 -0.0000005531 0.0000769212
3 29 1 12 -0.0000000000 0.0000000000
3 29 2 12 -0.0000000000 0.0000000000
3 29 1 13 0.0000000000 0.0000000000
3 29 2 13 0.0000000000 -0.0000000000
3 29 1 14 0.0000000000 0.0000000000
3 29 2 14 0.0000000000 0.0000000000
3 29 1 15 0.0000000000 0.0000000000
3 29 2 15 -0.0000000000 0.0000000000
3 29 1 16 0.0000000000 0.0000000000
3 29 2 16 -0.0000000000 0.0000000000
3 29 3 16 0.0003113693 -0.0000009184
3 29 1 17 -0.0000000000 0.0000000000
3 29 2 17 0.0000000000 0.0000000000
3 29 1 18 0.0000000000 0.0000000000
3 29 2 18 -0.0000000000 -0.0000000000
3 29 1 19 0.0000000000 0.0000000000
3 29 2 19 -0.0000000000 0.0000000000
3 29 1 20 -0.0000000000 -0.0000000000
3 29 2 20 -0.0000000000 0.0000000000
3 29 1 21 -0.0000000000 -0.0000000000
3 29 2 21 -0.0000000000 0.0000000000
3 29 1 22 -0.0000000000 0.0000000000
3 29 2 22 -0.0000000000 0.0000000000
3 29 1 23 0.0000000000 0.0000000000
3 29 2 23 -0.0000000000 0.0000000000
3 29 1 24 -0.0000000000 0.0000000000
3 29 2 24 0.0000000000 0.0000000000
3 29 1 25 -0.0000000000 0.0000000000
3 29 2 25 -0.0000000000 0.0000000000
3 29 1 26 0.0000000000 -0.0000000000
3 29 2 26 0.0000000000 0.0000000000
3 29 1 27 0.0000000000 -0.0000000000
3 29 2 27 0.0000000000 0.0000000000
3 29 1 28 -0.0000000000 0.0000000000
3 29 2 28 -0.0000000000 -0.0000000000
3 29 1 29 0.0000000000 0.0000000000
3 29 2 29 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.37500 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.261301E-08
1.261301E-08 1.261301E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
1.261302E-08 1.261302E-08 1.261302E-08 3.622811E-04 3.689948E-04
3.982808E-04 4.046289E-04
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.768236E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
- 2.768237E-03 2.768237E-03 2.768237E-03 7.951152E+01 8.098501E+01
- 8.741252E+01 8.880577E+01
chkph3 : WARNING -
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode1 1
- iomode2 0
acell 2.2676713595E+01 1.5117809063E+01 7.5589045315E+00 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
autoparal 1
chksymbreak 0
diemac 3.00000000E+01
ecut 6.00000000E+00 Hartree
etotal1 -7.6879291765E+02
etotal2 1.9146775012E+00
fcart1 -2.0754598308E-04 6.1200551691E-04 2.6716621555E-29
0.0000000000E+00 5.9818050896E-20 1.9328254680E-46
0.0000000000E+00 5.9818050896E-20 1.9328254680E-46
0.0000000000E+00 -1.5705306968E-04 -5.3433243109E-29
-3.8893638721E-04 5.9818050896E-20 1.9328254680E-46
-2.0754598308E-04 -6.1200551691E-04 5.3433243109E-29
0.0000000000E+00 5.9818050896E-20 1.9328254680E-46
0.0000000000E+00 5.9818050896E-20 1.9328254680E-46
1.7811081036E-29 1.5705306968E-04 5.3433243109E-29
-4.8924016386E-03 5.9818050896E-20 1.9328254680E-46
2.0754598308E-04 6.1200551691E-04 -5.3433243109E-29
2.3503717364E-03 5.9818050896E-20 1.9328254680E-46
-1.2212146899E-03 5.9818050896E-20 1.9328254680E-46
2.7317345683E-03 -7.5076351440E-03 1.9328254680E-46
3.8893638721E-04 5.9818050896E-20 1.9328254680E-46
2.0754598308E-04 -6.1200551691E-04 -2.6716621555E-29
2.7661820549E-02 5.9818050896E-20 1.9328254680E-46
1.2235564873E-02 5.9818050896E-20 1.9328254680E-46
2.7317345683E-03 7.5076351440E-03 2.6716621555E-29
4.8924016386E-03 5.9818050896E-20 1.9328254680E-46
0.0000000000E+00 -1.8903492299E-02 1.9328254680E-46
-2.3503717364E-03 5.9818050896E-20 1.9328254680E-46
1.2212146899E-03 5.9818050896E-20 1.9328254680E-46
-2.7317345683E-03 -7.5076351440E-03 -2.6716621555E-29
0.0000000000E+00 5.9818050896E-20 1.9328254680E-46
0.0000000000E+00 1.8903492299E-02 1.9328254680E-46
-2.7661820549E-02 5.9818050896E-20 1.9328254680E-46
-1.2235564873E-02 5.9818050896E-20 1.9328254680E-46
-2.7317345683E-03 7.5076351440E-03 1.9328254680E-46
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 112
getwfk1 0
getwfk2 1
densfor_pred1 6
densfor_pred2 2
iscf1 17
iscf2 7
ixc -1012
jdtset 1 2
kpt1 6.25000000E-02 6.25000000E-02 5.00000000E-01
1.87500000E-01 6.25000000E-02 5.00000000E-01
3.12500000E-01 6.25000000E-02 5.00000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
6.25000000E-02 1.87500000E-01 5.00000000E-01
1.87500000E-01 1.87500000E-01 5.00000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
4.37500000E-01 1.87500000E-01 5.00000000E-01
6.25000000E-02 3.12500000E-01 5.00000000E-01
1.87500000E-01 3.12500000E-01 5.00000000E-01
3.12500000E-01 3.12500000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 5.00000000E-01
6.25000000E-02 4.37500000E-01 5.00000000E-01
1.87500000E-01 4.37500000E-01 5.00000000E-01
3.12500000E-01 4.37500000E-01 5.00000000E-01
4.37500000E-01 4.37500000E-01 5.00000000E-01
kpt2 6.25000000E-02 6.25000000E-02 5.00000000E-01
1.87500000E-01 6.25000000E-02 5.00000000E-01
3.12500000E-01 6.25000000E-02 5.00000000E-01
4.37500000E-01 6.25000000E-02 5.00000000E-01
-4.37500000E-01 6.25000000E-02 5.00000000E-01
-3.12500000E-01 6.25000000E-02 5.00000000E-01
-1.87500000E-01 6.25000000E-02 5.00000000E-01
-6.25000000E-02 6.25000000E-02 5.00000000E-01
6.25000000E-02 1.87500000E-01 5.00000000E-01
1.87500000E-01 1.87500000E-01 5.00000000E-01
3.12500000E-01 1.87500000E-01 5.00000000E-01
4.37500000E-01 1.87500000E-01 5.00000000E-01
-4.37500000E-01 1.87500000E-01 5.00000000E-01
-3.12500000E-01 1.87500000E-01 5.00000000E-01
-1.87500000E-01 1.87500000E-01 5.00000000E-01
-6.25000000E-02 1.87500000E-01 5.00000000E-01
6.25000000E-02 3.12500000E-01 5.00000000E-01
1.87500000E-01 3.12500000E-01 5.00000000E-01
3.12500000E-01 3.12500000E-01 5.00000000E-01
4.37500000E-01 3.12500000E-01 5.00000000E-01
-4.37500000E-01 3.12500000E-01 5.00000000E-01
-3.12500000E-01 3.12500000E-01 5.00000000E-01
-1.87500000E-01 3.12500000E-01 5.00000000E-01
-6.25000000E-02 3.12500000E-01 5.00000000E-01
6.25000000E-02 4.37500000E-01 5.00000000E-01
1.87500000E-01 4.37500000E-01 5.00000000E-01
3.12500000E-01 4.37500000E-01 5.00000000E-01
4.37500000E-01 4.37500000E-01 5.00000000E-01
-4.37500000E-01 4.37500000E-01 5.00000000E-01
-3.12500000E-01 4.37500000E-01 5.00000000E-01
-1.87500000E-01 4.37500000E-01 5.00000000E-01
-6.25000000E-02 4.37500000E-01 5.00000000E-01
6.25000000E-02 -4.37500000E-01 5.00000000E-01
1.87500000E-01 -4.37500000E-01 5.00000000E-01
3.12500000E-01 -4.37500000E-01 5.00000000E-01
4.37500000E-01 -4.37500000E-01 5.00000000E-01
-4.37500000E-01 -4.37500000E-01 5.00000000E-01
-3.12500000E-01 -4.37500000E-01 5.00000000E-01
-1.87500000E-01 -4.37500000E-01 5.00000000E-01
-6.25000000E-02 -4.37500000E-01 5.00000000E-01
6.25000000E-02 -3.12500000E-01 5.00000000E-01
1.87500000E-01 -3.12500000E-01 5.00000000E-01
3.12500000E-01 -3.12500000E-01 5.00000000E-01
4.37500000E-01 -3.12500000E-01 5.00000000E-01
-4.37500000E-01 -3.12500000E-01 5.00000000E-01
-3.12500000E-01 -3.12500000E-01 5.00000000E-01
-1.87500000E-01 -3.12500000E-01 5.00000000E-01
-6.25000000E-02 -3.12500000E-01 5.00000000E-01
6.25000000E-02 -1.87500000E-01 5.00000000E-01
1.87500000E-01 -1.87500000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptrlatt 8 0 0 0 8 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 29
nband1 128
nband2 128
nbdbuf 11
ndtset 2
ngfft1 54 36 18
ngfft2 50 36 18
ngfftdg 72 45 24
nkpt1 16
nkpt2 64
- npband1 4
- npband2 1
- npkpt1 16
- npkpt2 1
nqpt1 0
nqpt2 1
nstep 50
nsym 8
ntypat 3
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 1
paral_kgb1 1
paral_kgb2 0
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 3.75000000E-01 0.00000000E+00
rfdir1 0 0 0
rfdir2 0 0 1
rfphon1 0
rfphon2 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
strten1 1.1642460679E-02 1.1631261050E-02 1.3192161715E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.3333333 0.5000000 0.0000000
0.3333333 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.3333333 0.0000000 0.0000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-08 Hartree
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
typat 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3
1 2 3 3 3 1 2 3 3
useylm 1
wfoptalg1 14
wfoptalg2 10
wtk1 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
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.0000000000E+00 2.0000000000E+00
2.0000000000E+00 2.0000000000E+00 0.0000000000E+00
2.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 2.0000000000E+00 2.0000000000E+00
0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
2.0000000000E+00 6.0000000000E+00 2.0000000000E+00
2.0000000000E+00 6.0000000000E+00 0.0000000000E+00
2.0000000000E+00 4.0000000000E+00 2.0000000000E+00
0.0000000000E+00 6.0000000000E+00 2.0000000000E+00
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.0000000000E+00 2.0000000000E+00 2.0000000000E+00
6.0000000000E+00 2.0000000000E+00 0.0000000000E+00
6.0000000000E+00 0.0000000000E+00 2.0000000000E+00
4.0000000000E+00 2.0000000000E+00 2.0000000000E+00
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
6.0000000000E+00 6.0000000000E+00 2.0000000000E+00
6.0000000000E+00 6.0000000000E+00 0.0000000000E+00
6.0000000000E+00 4.0000000000E+00 2.0000000000E+00
4.0000000000E+00 6.0000000000E+00 2.0000000000E+00
8.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0000000000E+01 2.0000000000E+00 2.0000000000E+00
1.0000000000E+01 2.0000000000E+00 0.0000000000E+00
1.0000000000E+01 0.0000000000E+00 2.0000000000E+00
8.0000000000E+00 2.0000000000E+00 2.0000000000E+00
8.0000000000E+00 4.0000000000E+00 0.0000000000E+00
1.0000000000E+01 6.0000000000E+00 2.0000000000E+00
1.0000000000E+01 6.0000000000E+00 0.0000000000E+00
1.0000000000E+01 4.0000000000E+00 2.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7794522658E+00 3.7794522658E+00 3.7794522658E+00
3.7794522658E+00 3.7794522658E+00 0.0000000000E+00
3.7794522658E+00 0.0000000000E+00 3.7794522658E+00
0.0000000000E+00 3.7794522658E+00 3.7794522658E+00
0.0000000000E+00 7.5589045315E+00 0.0000000000E+00
3.7794522658E+00 1.1338356797E+01 3.7794522658E+00
3.7794522658E+00 1.1338356797E+01 0.0000000000E+00
3.7794522658E+00 7.5589045315E+00 3.7794522658E+00
0.0000000000E+00 1.1338356797E+01 3.7794522658E+00
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
1.1338356797E+01 3.7794522658E+00 3.7794522658E+00
1.1338356797E+01 3.7794522658E+00 0.0000000000E+00
1.1338356797E+01 0.0000000000E+00 3.7794522658E+00
7.5589045315E+00 3.7794522658E+00 3.7794522658E+00
7.5589045315E+00 7.5589045315E+00 0.0000000000E+00
1.1338356797E+01 1.1338356797E+01 3.7794522658E+00
1.1338356797E+01 1.1338356797E+01 0.0000000000E+00
1.1338356797E+01 7.5589045315E+00 3.7794522658E+00
7.5589045315E+00 1.1338356797E+01 3.7794522658E+00
1.5117809063E+01 0.0000000000E+00 0.0000000000E+00
1.8897261329E+01 3.7794522658E+00 3.7794522658E+00
1.8897261329E+01 3.7794522658E+00 0.0000000000E+00
1.8897261329E+01 0.0000000000E+00 3.7794522658E+00
1.5117809063E+01 3.7794522658E+00 3.7794522658E+00
1.5117809063E+01 7.5589045315E+00 0.0000000000E+00
1.8897261329E+01 1.1338356797E+01 3.7794522658E+00
1.8897261329E+01 1.1338356797E+01 0.0000000000E+00
1.8897261329E+01 7.5589045315E+00 3.7794522658E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6666666667E-01 2.5000000000E-01 5.0000000000E-01
1.6666666667E-01 2.5000000000E-01 0.0000000000E+00
1.6666666667E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
1.6666666667E-01 7.5000000000E-01 5.0000000000E-01
1.6666666667E-01 7.5000000000E-01 0.0000000000E+00
1.6666666667E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
3.3333333333E-01 2.5000000000E-01 5.0000000000E-01
3.3333333333E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.3333333333E-01 7.5000000000E-01 5.0000000000E-01
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
8.3333333333E-01 2.5000000000E-01 5.0000000000E-01
8.3333333333E-01 2.5000000000E-01 0.0000000000E+00
8.3333333333E-01 0.0000000000E+00 5.0000000000E-01
6.6666666667E-01 2.5000000000E-01 5.0000000000E-01
6.6666666667E-01 5.0000000000E-01 0.0000000000E+00
8.3333333333E-01 7.5000000000E-01 5.0000000000E-01
8.3333333333E-01 7.5000000000E-01 0.0000000000E+00
8.3333333333E-01 5.0000000000E-01 5.0000000000E-01
znucl 56.00000 22.00000 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] 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.
-
- [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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment : to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xue, A.Zhou, J.W.Zwanziger.
- Comment : the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [6] 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.
-
- [7] 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.
-
- [8] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- 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
- 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.
-
- [9] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- 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.
- 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= 187.0 wall= 188.9
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11975.4 wall= 12095.1
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