scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutoplugs/Refs/tw90_5_MPI4.abo

2106 lines
138 KiB
Plaintext
Raw Permalink Blame History

.Version 9.7.5 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu11.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Mon 4 Jul 2022.
- ( at 15h37 )
- input file -> /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/BUILDS/develop_pyinv2/tests/Test_suite/tutoplugs_tw90_5_MPI4/tw90_5.abi
- output file -> tw90_5_MPI4.abo
- root for input files -> tw90_5_MPI4i
- root for output files -> tw90_5_MPI4o
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- inpspheads : Reading pseudopotential header in XML form from
- /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
DATASET 1 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 7
mpw = 992 nfft = 64000 nkpt = 28
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 57.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.107 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
DATASET 2 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 32
lnmax = 8 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 7 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 38 mffmem = 1 mkmem = 9
mpw = 992 nfft = 64000 nkpt = 36
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 47.958 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 20.709 Mbytes ; DEN or POT disk file : 1.203 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.38905500E+02 6.35460000E+01 1.59994000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
iatsph2 1 2 3 4 5 6 7
iscf1 17
iscf2 -2
istwfk2 1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0
ixc -1012
jdtset 1 2
kpt1 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 2.50000000E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
4.16666667E-01 -4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 -2.50000000E-01 8.33333333E-02
4.16666667E-01 -2.50000000E-01 8.33333333E-02
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
8.33333333E-02 -8.33333333E-02 8.33333333E-02
2.50000000E-01 -8.33333333E-02 8.33333333E-02
4.16666667E-01 -8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
4.16666667E-01 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
4.16666667E-01 -4.16666667E-01 4.16666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.74566080E-02 2.74566080E-02 -2.74566080E-02
5.49132160E-02 5.49132160E-02 -5.49132160E-02
8.23698240E-02 8.23698240E-02 -8.23698240E-02
1.09826432E-01 1.09826432E-01 -1.09826432E-01
1.37283040E-01 1.37283040E-01 -1.37283040E-01
1.64739648E-01 1.64739648E-01 -1.64739648E-01
1.92196256E-01 1.92196256E-01 -1.92196256E-01
2.19652864E-01 2.19652864E-01 -2.19652864E-01
2.47109472E-01 2.47109472E-01 -2.47109472E-01
2.74566080E-01 2.74566080E-01 -2.74566080E-01
2.97109472E-01 2.47109472E-01 -2.47109472E-01
3.19652864E-01 2.19652864E-01 -2.19652864E-01
3.42196256E-01 1.92196256E-01 -1.92196256E-01
3.64739648E-01 1.64739648E-01 -1.64739648E-01
3.87283040E-01 1.37283040E-01 -1.37283040E-01
4.09826432E-01 1.09826432E-01 -1.09826432E-01
4.32369824E-01 8.23698240E-02 -8.23698240E-02
4.54913216E-01 5.49132160E-02 -5.49132160E-02
4.77456608E-01 2.74566080E-02 -2.74566080E-02
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.58333333E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.91666667E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.08333333E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
4.16666667E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 -4
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen1 4.32931273E+01
kptrlen2 3.00000000E+01
P mkmem1 7
P mkmem2 9
natom 7
natsph2 7
nband1 38
nband2 38
nbdbuf 4
ndtset 2
ngfft 40 40 40
ngfftdg 54 54 54
nkpt1 28
nkpt2 36
nline 3
nnsclo 3
nstep 100
nsym 16
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
pawecutdg 1.80000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 2
pawprtdos1 0
pawprtdos2 2
pawprtvol 3
prtdos1 0
prtdos2 3
prtdosm1 0
prtdosm2 2
rprim 3.6077606084E+00 3.6077606084E+00 -1.2478046912E+01
-3.6077606084E+00 3.6077606084E+00 1.2478046912E+01
3.6077606084E+00 -3.6077606084E+00 1.2478046912E+01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 139
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
tolwfr 1.00000000E-06
typat 1 1 2 3 3 3 3
useylm 1
wtk1 0.03704 0.03704 0.01852 0.00926 0.07407 0.07407
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.07407 0.03704 0.07407 0.03704 0.01852 0.03704
0.03704 0.00926 0.00926 0.03704 0.03704 0.03704
0.01852 0.03704 0.00926 0.01852
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst -2.3602959038E-17 2.3602959038E-17 4.7702838940E+00
1.9091446880E+00 1.9091446880E+00 1.8328141394E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9091446880E+00 0.0000000000E+00
1.9091446880E+00 0.0000000000E+00 0.0000000000E+00
2.5394965475E-17 -2.5394965475E-17 2.4522239451E+00
1.9091446880E+00 1.9091446880E+00 4.1508740883E+00
xcart -4.4603128507E-17 4.4603128507E-17 9.0145301357E+00
3.6077606084E+00 3.6077606084E+00 3.4635167760E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6077606084E+00 0.0000000000E+00
3.6077606084E+00 0.0000000000E+00 0.0000000000E+00
4.7989529902E-17 -4.7989529902E-17 4.6340316728E+00
3.6077606084E+00 3.6077606084E+00 7.8440152390E+00
xred 0.0000000000E+00 3.6121558925E-01 3.6121558925E-01
1.0000000000E+00 6.3878441075E-01 6.3878441075E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 1.8568737983E-01 1.8568737983E-01
1.0000000000E+00 8.1431262017E-01 8.1431262017E-01
znucl 57.00000 29.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 7, nkpt: 28, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 992, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/La.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
Spheres core radius: rc_sph= 2.51647158
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.15403E-03 BB= 0.87795E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.30494653
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 1342 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 /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/Cu.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02226371
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 923 , AA= 0.48403E-03 BB= 0.14037E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80741038
mmax= 923
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 758 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 /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /mnt/home/ogingras/Work/Gitlab/abinit/BUILD/tests/Pspdir/Psdj_paw_pw_std/O.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
1.01247590E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 980.731 980.711
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 3, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -326.73318498202 -3.267E+02 3.474E-01 6.030E+02
ETOT 2 -332.69658308438 -5.963E+00 7.610E-01 6.895E+02
ETOT 3 -327.85317647512 4.843E+00 1.427E-02 1.744E+02
ETOT 4 -327.29650643003 5.567E-01 9.065E-04 8.850E+01
ETOT 5 -326.84099374041 4.555E-01 1.309E-03 9.751E+00
ETOT 6 -326.81818145563 2.281E-02 6.044E-04 2.150E+00
ETOT 7 -326.80844416246 9.737E-03 3.717E-04 8.943E-01
ETOT 8 -326.80657001074 1.874E-03 7.299E-05 6.565E-01
ETOT 9 -326.80530011831 1.270E-03 2.811E-05 3.089E-01
ETOT 10 -326.80429875328 1.001E-03 8.618E-05 2.475E-02
ETOT 11 -326.80431810788 -1.935E-05 3.139E-05 3.631E-02
ETOT 12 -326.80422924523 8.886E-05 1.662E-05 3.959E-03
ETOT 13 -326.80422803614 1.209E-06 4.934E-06 2.376E-03
ETOT 14 -326.80422782499 2.112E-07 1.993E-06 2.169E-03
ETOT 15 -326.80422303208 4.793E-06 1.000E-06 1.306E-03
At SCF step 15 max residual= 1.00E-06 < tolwfr= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.97187992E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.97187992E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05903452E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: 4.793E-06, res2: 1.306E-03, residm: 1.000E-06, diffor: null, }
etotal : -3.26804223E+02
entropy : 0.00000000E+00
fermie : 2.27697904E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.97187992E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.97187992E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.05903452E-03, ]
pressure_GPa: -1.1771E+02
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.49764095E-18, -1.64586574E-18, 6.61754608E-03, ]
- [ -1.49764095E-18, 1.64586574E-18, -6.61754608E-03, ]
- [ 6.24826701E-32, 6.24826701E-32, -0.00000000E+00, ]
- [ -3.74830661E-31, -3.74830661E-31, -1.26439804E-31, ]
- [ 6.24826701E-32, 6.24826701E-32, -0.00000000E+00, ]
- [ 1.04897361E-18, 9.33079641E-19, -4.85923816E-03, ]
- [ -1.04897361E-18, -9.33079641E-19, 4.85923816E-03, ]
force_length_stats: {min: 8.83638394E-32, max: 6.61754608E-03, mean: 3.27908121E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89311419
2 2.51647 7.89311419
3 2.02226 17.47647503
4 1.41465 4.53521138
5 1.41465 4.53521138
6 1.41465 4.47038614
7 1.41465 4.47038614
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.038970158412042
Compensation charge over fine fft grid = 11.038269036626188
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.41570 -0.08909 0.00000 0.00042 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.08909 0.00816 0.00000 -0.00005 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 -0.20157 0.00000 0.00000 0.03575 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 ...
0.00042 -0.00005 0.00000 -0.20136 0.00000 0.00000 0.03516 0.00000 0.00000 0.00000 0.00022 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20157 0.00000 0.00000 0.03575 0.00000 0.00000 0.00000 0.00010 ...
0.00000 0.00000 0.03575 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 ...
-0.00003 0.00004 0.00000 0.03516 0.00000 0.00000 0.29893 0.00000 0.00000 0.00000 0.00006 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03575 0.00000 0.00000 0.29902 0.00000 0.00000 0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.05862 0.00000 0.00000 ...
0.00003 -0.00002 0.00000 0.00022 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.05859 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.05862 ...
... only 12 components have been written...
Atom # 7
0.60741 -1.78655 0.00000 0.00012 0.00000 0.00000 -0.00083 0.00000
-1.78655 5.32235 0.00000 -0.00032 0.00000 0.00000 0.00215 0.00000
0.00000 0.00000 -0.31494 0.00000 0.00000 0.94792 0.00000 0.00000
0.00012 -0.00032 0.00000 -0.31499 0.00000 0.00000 0.94807 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31494 0.00000 0.00000 0.94792
0.00000 0.00000 0.94792 0.00000 0.00000 -0.27144 0.00000 0.00000
-0.00083 0.00215 0.00000 0.94807 0.00000 0.00000 -0.27164 0.00000
0.00000 0.00000 0.00000 0.00000 0.94792 0.00000 0.00000 -0.27144
Augmentation waves occupancies Rhoij:
Atom # 1
2.02579 -0.06815 0.00000 -0.00414 0.00000 0.00000 0.00301 0.00000 0.00000 0.00000 -0.03242 0.00000 ...
-0.06815 0.14767 0.00000 0.01233 0.00000 0.00000 -0.00520 0.00000 0.00000 0.00000 0.04043 0.00000 ...
0.00000 0.00000 2.02751 0.00000 0.00000 -0.00930 0.00000 0.00000 0.00000 -0.01181 0.00000 0.00000 ...
-0.00414 0.01233 0.00000 2.05553 0.00000 0.00000 -0.02715 0.00000 0.00000 0.00000 0.06708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02751 0.00000 0.00000 -0.00930 0.00000 0.00000 0.00000 -0.01181 ...
0.00000 0.00000 -0.00930 0.00000 0.00000 0.01304 0.00000 0.00000 0.00000 0.00411 0.00000 0.00000 ...
0.00301 -0.00520 0.00000 -0.02715 0.00000 0.00000 0.02108 0.00000 0.00000 0.00000 -0.02327 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00930 0.00000 0.00000 0.01304 0.00000 0.00000 0.00000 0.00411 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.11031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01181 0.00000 0.00000 0.00411 0.00000 0.00000 0.00000 0.11845 0.00000 0.00000 ...
-0.03242 0.04043 0.00000 0.06708 0.00000 0.00000 -0.02327 0.00000 0.00000 0.00000 0.18700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01181 0.00000 0.00000 0.00411 0.00000 0.00000 0.00000 0.11845 ...
... only 12 components have been written...
Atom # 7
1.99617 0.01954 0.00000 -0.01883 0.00000 0.00000 -0.00199 0.00000
0.01954 0.00072 0.00000 -0.00219 0.00000 0.00000 -0.00016 0.00000
0.00000 0.00000 2.06103 0.00000 0.00000 0.09370 0.00000 0.00000
-0.01883 -0.00219 0.00000 2.13711 0.00000 0.00000 0.09729 0.00000
0.00000 0.00000 0.00000 0.00000 2.06103 0.00000 0.00000 0.09370
0.00000 0.00000 0.09370 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00199 -0.00016 0.00000 0.09729 0.00000 0.00000 0.00456 0.00000
0.00000 0.00000 0.00000 0.00000 0.09370 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.907E-08; max= 99.997E-08
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
rms dE/dt= 5.4759E-02; max dE/dt= 8.2574E-02; dE/dt below (all hartree)
1 0.082574050464 -0.082574050464 -0.082574050464
2 -0.082574050464 0.082574050464 0.082574050464
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 -0.060633801726 0.060633801726 0.060633801726
7 0.060633801726 -0.060633801726 -0.060633801726
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00661754608294
2 -0.00000000000000 0.00000000000000 -0.00661754608294
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 0.00000000000000 0.00000000000000 -0.00000000000000
6 0.00000000000000 0.00000000000000 -0.00485923816077
7 -0.00000000000000 -0.00000000000000 0.00485923816077
frms,max,avg= 2.5336612E-03 6.6175461E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.34028787285456
2 -0.00000000000000 0.00000000000000 -0.34028787285456
3 0.00000000000000 0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 0.00000000000000 0.00000000000000 -0.00000000000000
6 0.00000000000000 0.00000000000000 -0.24987205176927
7 -0.00000000000000 -0.00000000000000 0.24987205176927
frms,max,avg= 1.3028609E-01 3.4028787E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_5_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22770 Average Vxc (hartree)= -0.42557
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 38, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.88806 -2.34356 -2.34356 -2.32617 -0.94399 -0.93914 -0.50033 -0.45345
-0.45341 -0.43910 -0.34295 -0.33332 -0.33139 -0.32677 -0.31299 -0.30140
0.00883 0.03048 0.04328 0.06820 0.07476 0.08494 0.10723 0.11052
0.11286 0.11759 0.13256 0.14432 0.14625 0.15304 0.16762 0.18109
0.19937 0.29779 0.32127 0.32362 0.33620 0.33898
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99998
1.99998 1.99997 1.99985 1.99952 1.99942 1.99886 1.99509 1.98126
1.88889 0.00180 0.00017 0.00014 0.00004 0.00003
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.99206062253549E+01
hartree : 1.02973709390206E+02
xc : -2.59389842529151E+01
Ewald energy : -1.92247153698677E+02
psp_core : 1.55848513144373E+01
local_psp : -2.96580491609227E+02
spherical_terms : 9.49785089272320E+00
internal : -3.26789611738098E+02
'-kT*entropy' : -1.10694844069540E-02
total_energy : -3.26800681222505E+02
total_energy_eV : -8.89269878245508E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.96748087401917E+01
Ewald energy : -1.92247153698677E+02
psp_core : 1.55848513144373E+01
xc_dc : -9.50508865042134E+01
spherical_terms : -2.54051559190268E+01
internal : -3.26793153547672E+02
'-kT*entropy' : -1.10694844069540E-02
total_energy_dc : -3.26804223032078E+02
total_energy_dc_eV : -8.89279515999494E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.97187992E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.97187992E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05903452E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1771E+02 GPa]
- sigma(1 1)= 1.16856722E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.16856722E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.19420898E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 7, nkpt: 36, mband: 38, nsppol: 1, nspinor: 1, nspden: 1, mpw: 992, }
cutoff_energies: {ecut: 10.0, pawecutdg: 18.0, }
electrons: {nelect: 6.50000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.6077606 3.6077606-12.4780469 G(1)= 0.1385901 0.1385901 0.0000000
R(2)= -3.6077606 3.6077606 12.4780469 G(2)= 0.0000000 0.1385901 0.0400704
R(3)= 3.6077606 -3.6077606 12.4780469 G(3)= 0.1385901 0.0000000 0.0400704
Unit cell volume ucvol= 6.4965387E+02 bohr^3
Angles (23,13,12)= 4.44782877E+01 1.48954498E+02 1.48954498E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.08477
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09757
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tw90_5_MPI4o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
7.95E-07 5.75E-07 8.02E-07 8.71E-07 7.59E-07 7.26E-07 9.01E-07 6.65E-07
5.84E-07 5.29E-07 5.26E-07 7.72E-07 4.26E-07 8.68E-07 4.95E-07 9.23E-07
3.88E-07 7.17E-07 9.91E-07 2.91E-07 4.75E-07 5.18E-07 7.51E-07 2.62E-07
6.97E-07 3.78E-07 3.98E-07 6.32E-07 9.83E-07 4.54E-07 7.31E-07 2.47E-07
7.33E-07 5.69E-07 1.47E-05 4.68E-05 5.33E-04 3.56E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4668E-01 -9.4064E-01
-5.0854E-01 -4.4629E-01 -4.4505E-01 -4.3025E-01 -3.3662E-01 -3.3662E-01
-3.3401E-01 -3.3401E-01 -3.2039E-01 -2.9424E-01 3.3648E-02 3.3648E-02
4.5894E-02 7.3167E-02 8.3891E-02 1.1646E-01 1.1646E-01 1.1763E-01
1.2397E-01 1.2397E-01 1.3392E-01 1.3392E-01 1.4867E-01 1.5326E-01
1.5326E-01 1.6731E-01 1.7728E-01 2.7702E-01 3.0010E-01 3.1692E-01
3.3451E-01 3.3761E-01
Non-SCF case, kpt 2 ( 0.02746 0.02746 -0.02746), residuals and eigenvalues=
7.66E-07 8.84E-07 9.49E-07 9.24E-07 5.90E-07 6.58E-07 9.39E-07 5.39E-07
5.02E-07 9.00E-07 8.29E-07 5.44E-07 5.26E-07 6.46E-07 9.57E-07 8.13E-07
6.83E-07 3.23E-07 2.99E-07 9.49E-07 5.50E-07 4.22E-07 8.05E-07 7.87E-07
3.10E-07 9.74E-07 8.97E-07 3.26E-07 3.30E-07 9.39E-07 4.96E-07 2.47E-07
6.42E-07 5.26E-07 6.01E-05 1.16E-04 3.31E-04 2.74E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4658E-01 -9.4059E-01
-5.0797E-01 -4.4708E-01 -4.4522E-01 -4.3096E-01 -3.3669E-01 -3.3643E-01
-3.3393E-01 -3.3329E-01 -3.2006E-01 -2.9464E-01 3.1948E-02 3.4021E-02
4.5768E-02 7.3134E-02 8.3372E-02 1.1176E-01 1.1661E-01 1.1786E-01
1.2517E-01 1.3101E-01 1.3365E-01 1.3381E-01 1.4714E-01 1.5470E-01
1.5780E-01 1.6886E-01 1.7264E-01 2.7832E-01 3.0183E-01 3.1757E-01
3.3384E-01 3.3748E-01
Non-SCF case, kpt 3 ( 0.05491 0.05491 -0.05491), residuals and eigenvalues=
7.19E-07 8.02E-07 8.60E-07 6.45E-07 8.13E-07 9.23E-07 7.17E-07 6.30E-07
6.65E-07 5.86E-07 6.55E-07 8.37E-07 6.87E-07 4.03E-07 7.40E-07 8.72E-07
3.71E-07 3.99E-07 9.62E-07 8.68E-07 5.24E-07 6.72E-07 5.76E-07 9.29E-07
8.18E-07 5.39E-07 8.64E-07 4.27E-07 8.61E-07 6.66E-07 9.15E-07 5.09E-07
8.53E-07 4.37E-07 4.44E-05 6.61E-05 1.07E-04 1.33E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4627E-01 -9.4047E-01
-5.0653E-01 -4.5025E-01 -4.4493E-01 -4.3300E-01 -3.3701E-01 -3.3594E-01
-3.3372E-01 -3.3138E-01 -3.1908E-01 -2.9577E-01 2.6694E-02 3.5293E-02
4.3956E-02 7.3993E-02 8.1792E-02 1.0338E-01 1.1464E-01 1.1737E-01
1.1830E-01 1.3394E-01 1.3451E-01 1.3555E-01 1.3958E-01 1.5558E-01
1.6222E-01 1.7180E-01 1.7294E-01 2.8210E-01 3.0664E-01 3.1847E-01
3.3807E-01 3.3832E-01
Non-SCF case, kpt 4 ( 0.08237 0.08237 -0.08237), residuals and eigenvalues=
7.76E-07 6.68E-07 7.91E-07 9.09E-07 5.65E-07 6.50E-07 4.54E-07 5.91E-07
8.24E-07 7.78E-07 9.93E-07 8.42E-07 7.45E-07 5.50E-07 6.31E-07 6.70E-07
7.38E-07 7.53E-07 6.58E-07 5.04E-07 4.07E-07 6.59E-07 7.07E-07 9.64E-07
3.60E-07 6.37E-07 7.19E-07 5.45E-07 6.04E-07 5.01E-07 8.07E-07 5.57E-07
4.23E-07 8.33E-07 5.08E-05 3.97E-05 8.97E-05 2.41E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4579E-01 -9.4029E-01
-5.0411E-01 -4.5513E-01 -4.4426E-01 -4.3604E-01 -3.3761E-01 -3.3519E-01
-3.3341E-01 -3.2885E-01 -3.1750E-01 -2.9736E-01 1.8858E-02 3.6268E-02
4.2237E-02 7.4359E-02 7.8610E-02 9.4688E-02 1.1180E-01 1.1533E-01
1.1899E-01 1.3110E-01 1.3420E-01 1.3585E-01 1.3781E-01 1.5663E-01
1.6425E-01 1.7176E-01 1.8238E-01 2.8798E-01 3.1332E-01 3.1947E-01
3.3821E-01 3.3897E-01
Non-SCF case, kpt 5 ( 0.10983 0.10983 -0.10983), residuals and eigenvalues=
6.76E-07 8.99E-07 6.53E-07 7.60E-07 8.38E-07 6.50E-07 6.40E-07 7.34E-07
8.84E-07 8.39E-07 8.52E-07 6.83E-07 5.83E-07 8.10E-07 6.50E-07 6.68E-07
7.75E-07 9.13E-07 6.36E-07 9.94E-07 3.62E-07 5.38E-07 8.51E-07 9.15E-07
9.96E-07 5.62E-07 9.11E-07 2.45E-07 5.82E-07 4.86E-07 4.70E-07 7.82E-07
7.13E-07 9.22E-07 2.24E-05 3.50E-05 6.24E-05 9.22E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4518E-01 -9.4008E-01
-5.0089E-01 -4.6095E-01 -4.4341E-01 -4.3977E-01 -3.3849E-01 -3.3423E-01
-3.3304E-01 -3.2652E-01 -3.1543E-01 -2.9899E-01 1.0094E-02 3.7292E-02
3.9052E-02 7.3174E-02 7.6905E-02 8.7154E-02 1.0841E-01 1.1299E-01
1.1781E-01 1.2220E-01 1.3321E-01 1.3481E-01 1.4040E-01 1.6166E-01
1.6592E-01 1.7162E-01 1.9134E-01 2.9541E-01 3.2023E-01 3.2050E-01
3.3826E-01 3.3966E-01
Non-SCF case, kpt 6 ( 0.13728 0.13728 -0.13728), residuals and eigenvalues=
7.52E-07 8.28E-07 5.47E-07 8.13E-07 6.10E-07 4.64E-07 5.99E-07 5.99E-07
8.48E-07 5.24E-07 7.59E-07 8.35E-07 6.14E-07 8.77E-07 9.00E-07 9.49E-07
6.38E-07 9.29E-07 3.57E-07 5.04E-07 4.55E-07 9.74E-07 3.19E-07 9.64E-07
6.85E-07 8.26E-07 6.16E-07 4.67E-07 3.03E-07 7.65E-07 9.61E-07 3.68E-07
8.28E-07 9.54E-07 1.79E-04 1.19E-04 2.12E-04 1.88E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4449E-01 -9.3989E-01
-4.9698E-01 -4.6701E-01 -4.4373E-01 -4.4250E-01 -3.3964E-01 -3.3312E-01
-3.3270E-01 -3.2517E-01 -3.1299E-01 -3.0020E-01 2.2692E-04 3.6047E-02
3.8872E-02 7.2095E-02 7.5021E-02 8.0657E-02 1.0464E-01 1.0854E-01
1.1553E-01 1.1641E-01 1.2879E-01 1.3553E-01 1.4455E-01 1.6563E-01
1.6689E-01 1.7261E-01 1.9919E-01 3.0345E-01 3.2182E-01 3.2579E-01
3.4024E-01 3.4176E-01
Non-SCF case, kpt 7 ( 0.16474 0.16474 -0.16474), residuals and eigenvalues=
8.58E-07 8.82E-07 6.81E-07 6.86E-07 3.46E-07 8.40E-07 6.89E-07 9.99E-07
6.08E-07 7.39E-07 6.78E-07 9.09E-07 6.76E-07 7.26E-07 9.73E-07 5.34E-07
3.70E-07 6.04E-07 7.56E-07 9.59E-07 4.29E-07 9.85E-07 5.33E-07 6.02E-07
5.58E-07 5.45E-07 6.53E-07 4.62E-07 6.55E-07 4.90E-07 9.09E-07 5.95E-07
5.63E-07 7.22E-07 1.62E-05 9.59E-05 1.16E-04 2.29E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4380E-01 -9.3976E-01
-4.9276E-01 -4.7277E-01 -4.4754E-01 -4.4166E-01 -3.4104E-01 -3.3247E-01
-3.3197E-01 -3.2525E-01 -3.1037E-01 -3.0053E-01 -8.9119E-03 3.2868E-02
4.0701E-02 7.0665E-02 7.3161E-02 7.4489E-02 1.0103E-01 1.0282E-01
1.1441E-01 1.1565E-01 1.2395E-01 1.3644E-01 1.4560E-01 1.6792E-01
1.6954E-01 1.7439E-01 2.0589E-01 3.1124E-01 3.2251E-01 3.2916E-01
3.4041E-01 3.4181E-01
Non-SCF case, kpt 8 ( 0.19220 0.19220 -0.19220), residuals and eigenvalues=
7.52E-07 8.83E-07 9.06E-07 5.76E-07 7.60E-07 2.56E-07 6.40E-07 6.26E-07
7.97E-07 6.77E-07 5.89E-07 6.80E-07 9.20E-07 5.18E-07 7.13E-07 7.87E-07
5.66E-07 6.53E-07 7.76E-07 9.66E-07 4.17E-07 8.30E-07 5.19E-07 7.07E-07
9.13E-07 4.08E-07 8.16E-07 7.08E-07 9.18E-07 6.04E-07 4.78E-07 6.41E-07
4.76E-07 8.59E-07 1.11E-05 2.14E-04 6.18E-05 1.07E-04
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4315E-01 -9.3973E-01
-4.8893E-01 -4.7721E-01 -4.5087E-01 -4.4088E-01 -3.4259E-01 -3.3242E-01
-3.3088E-01 -3.2662E-01 -3.0775E-01 -3.0024E-01 -1.6104E-02 3.1053E-02
4.2324E-02 6.6268E-02 7.0068E-02 7.3766E-02 9.6096E-02 9.7691E-02
1.1327E-01 1.1426E-01 1.1939E-01 1.3738E-01 1.4443E-01 1.6879E-01
1.7189E-01 1.7631E-01 2.1041E-01 3.1785E-01 3.2339E-01 3.3035E-01
3.4021E-01 3.4075E-01
Non-SCF case, kpt 9 ( 0.21965 0.21965 -0.21965), residuals and eigenvalues=
6.29E-07 7.01E-07 7.60E-07 9.15E-07 3.94E-07 4.95E-07 7.27E-07 6.34E-07
7.26E-07 5.08E-07 7.97E-07 8.29E-07 6.83E-07 9.08E-07 5.91E-07 8.84E-07
5.92E-07 9.92E-07 8.68E-07 7.35E-07 5.16E-07 3.44E-07 9.30E-07 6.73E-07
4.57E-07 6.48E-07 7.20E-07 8.88E-07 8.66E-07 2.50E-07 5.70E-07 4.67E-07
3.73E-07 7.55E-07 8.51E-07 8.20E-06 5.54E-05 1.64E-04
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4259E-01 -9.3981E-01
-4.8775E-01 -4.7802E-01 -4.5345E-01 -4.4002E-01 -3.4416E-01 -3.3258E-01
-3.2992E-01 -3.2872E-01 -3.0526E-01 -2.9970E-01 -2.0175E-02 3.1161E-02
4.5312E-02 6.0730E-02 7.0602E-02 7.3813E-02 9.2735E-02 9.6296E-02
1.1392E-01 1.1416E-01 1.1654E-01 1.3841E-01 1.4221E-01 1.6971E-01
1.7387E-01 1.7804E-01 2.1516E-01 3.2266E-01 3.2405E-01 3.2980E-01
3.4090E-01 3.4266E-01
Non-SCF case, kpt 10 ( 0.24711 0.24711 -0.24711), residuals and eigenvalues=
7.80E-07 8.29E-07 4.71E-07 7.94E-07 4.30E-07 2.26E-07 6.71E-07 4.79E-07
4.93E-07 8.36E-07 5.35E-07 7.28E-07 6.69E-07 8.82E-07 9.81E-07 7.08E-07
4.96E-07 4.54E-07 9.00E-07 5.37E-07 8.56E-07 8.68E-07 4.84E-07 3.83E-07
8.27E-07 2.33E-07 8.32E-07 6.44E-07 8.26E-07 3.99E-07 9.69E-07 9.77E-07
5.39E-07 7.88E-07 2.30E-06 2.07E-06 8.39E-05 5.10E-05
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4218E-01 -9.4004E-01
-4.8995E-01 -4.7476E-01 -4.5521E-01 -4.3906E-01 -3.4554E-01 -3.3302E-01
-3.3102E-01 -3.2916E-01 -3.0308E-01 -2.9940E-01 -2.1532E-02 3.2220E-02
4.7012E-02 5.6641E-02 7.2482E-02 7.4873E-02 9.0996E-02 9.4749E-02
1.1391E-01 1.1431E-01 1.1608E-01 1.3929E-01 1.3980E-01 1.7085E-01
1.7535E-01 1.7934E-01 2.1890E-01 3.2420E-01 3.2570E-01 3.2827E-01
3.4064E-01 3.4303E-01
Non-SCF case, kpt 11 ( 0.27457 0.27457 -0.27457), residuals and eigenvalues=
5.81E-07 7.11E-07 5.39E-07 8.21E-07 7.49E-07 6.71E-07 5.73E-07 5.30E-07
5.73E-07 8.71E-07 4.07E-07 8.39E-07 7.77E-07 4.78E-07 8.47E-07 7.19E-07
7.66E-07 8.35E-07 7.78E-07 4.49E-07 6.32E-07 7.17E-07 3.37E-07 4.68E-07
9.82E-07 9.75E-07 9.28E-07 4.14E-07 7.97E-07 7.53E-07 6.63E-07 7.57E-07
4.10E-07 9.66E-07 2.54E-06 5.48E-06 9.54E-05 5.32E-05
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4192E-01 -9.4042E-01
-4.9283E-01 -4.7052E-01 -4.5612E-01 -4.3784E-01 -3.4654E-01 -3.3371E-01
-3.3320E-01 -3.2865E-01 -3.0138E-01 -2.9959E-01 -1.9473E-02 3.3902E-02
4.7979E-02 5.5238E-02 7.3337E-02 7.6694E-02 8.9240E-02 9.6041E-02
1.1290E-01 1.1335E-01 1.1691E-01 1.3542E-01 1.4091E-01 1.7094E-01
1.7526E-01 1.7935E-01 2.1971E-01 3.2340E-01 3.2518E-01 3.2746E-01
3.4020E-01 3.4199E-01
Non-SCF case, kpt 12 ( 0.29711 0.24711 -0.24711), residuals and eigenvalues=
8.58E-07 9.61E-07 5.85E-07 8.73E-07 6.31E-07 6.39E-07 5.79E-07 4.82E-07
6.17E-07 9.44E-07 6.10E-07 3.62E-07 4.26E-07 8.84E-07 7.49E-07 8.58E-07
7.12E-07 5.10E-07 8.09E-07 6.45E-07 8.95E-07 7.36E-07 6.56E-07 7.49E-07
4.59E-07 6.24E-07 7.07E-07 6.34E-07 4.35E-07 3.58E-07 6.68E-07 3.45E-07
8.03E-07 8.31E-07 8.04E-07 9.40E-07 9.62E-05 3.69E-05
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4188E-01 -9.4033E-01
-4.9222E-01 -4.7091E-01 -4.5575E-01 -4.3792E-01 -3.4662E-01 -3.3579E-01
-3.3165E-01 -3.2947E-01 -3.0179E-01 -2.9973E-01 -1.9931E-02 3.5199E-02
4.5461E-02 5.2279E-02 7.6467E-02 7.6556E-02 8.9941E-02 9.5867E-02
1.1182E-01 1.1703E-01 1.1738E-01 1.3501E-01 1.4243E-01 1.7236E-01
1.7707E-01 1.7948E-01 2.2125E-01 3.2373E-01 3.2571E-01 3.2745E-01
3.4024E-01 3.4218E-01
Non-SCF case, kpt 13 ( 0.31965 0.21965 -0.21965), residuals and eigenvalues=
6.63E-07 8.63E-07 6.93E-07 6.40E-07 4.75E-07 3.04E-07 5.10E-07 4.55E-07
5.20E-07 8.02E-07 5.12E-07 7.26E-07 7.10E-07 6.63E-07 8.52E-07 5.04E-07
9.49E-07 9.48E-07 7.42E-07 6.22E-07 4.64E-07 6.59E-07 6.02E-07 3.31E-07
9.18E-07 3.61E-07 8.28E-07 3.12E-07 5.59E-07 4.47E-07 3.67E-07 9.18E-07
4.01E-07 8.31E-07 1.63E-06 7.15E-06 4.65E-05 6.28E-05
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4173E-01 -9.4013E-01
-4.9095E-01 -4.7126E-01 -4.5477E-01 -4.3795E-01 -3.4703E-01 -3.3850E-01
-3.3173E-01 -3.3086E-01 -3.0279E-01 -3.0041E-01 -2.1901E-02 3.8498E-02
4.0710E-02 4.5753E-02 7.4673E-02 8.2772E-02 9.1685E-02 9.5143E-02
1.1152E-01 1.1730E-01 1.2064E-01 1.3434E-01 1.4741E-01 1.7334E-01
1.7897E-01 1.8316E-01 2.2544E-01 3.2437E-01 3.2652E-01 3.2768E-01
3.3971E-01 3.4161E-01
Non-SCF case, kpt 14 ( 0.34220 0.19220 -0.19220), residuals and eigenvalues=
9.21E-07 7.67E-07 5.53E-07 6.86E-07 3.40E-07 4.20E-07 7.61E-07 8.50E-07
8.25E-07 6.75E-07 6.23E-07 7.00E-07 6.27E-07 6.40E-07 7.05E-07 7.04E-07
7.66E-07 2.61E-07 2.79E-07 9.69E-07 6.18E-07 3.25E-07 4.20E-07 4.27E-07
8.59E-07 6.59E-07 5.55E-07 7.38E-07 3.35E-07 8.81E-07 5.69E-07 8.32E-07
3.87E-07 8.74E-07 2.82E-06 8.67E-07 5.94E-05 7.28E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4149E-01 -9.3985E-01
-4.8914E-01 -4.7160E-01 -4.5322E-01 -4.3808E-01 -3.4790E-01 -3.4112E-01
-3.3511E-01 -3.3108E-01 -3.0422E-01 -3.0182E-01 -2.5168E-02 3.4564E-02
3.7491E-02 4.2750E-02 7.1863E-02 8.7566E-02 9.3443E-02 9.3771E-02
1.1307E-01 1.1681E-01 1.2554E-01 1.3574E-01 1.5432E-01 1.7278E-01
1.7932E-01 1.9056E-01 2.3257E-01 3.2524E-01 3.2746E-01 3.2805E-01
3.3852E-01 3.3940E-01
Non-SCF case, kpt 15 ( 0.36474 0.16474 -0.16474), residuals and eigenvalues=
6.49E-07 8.71E-07 7.63E-07 6.88E-07 6.13E-07 2.16E-07 6.40E-07 7.66E-07
8.63E-07 5.76E-07 9.53E-07 6.05E-07 9.81E-07 4.72E-07 4.78E-07 5.30E-07
5.64E-07 9.99E-07 7.67E-07 5.44E-07 3.22E-07 2.94E-07 6.44E-07 6.62E-07
5.21E-07 8.18E-07 7.08E-07 5.35E-07 6.14E-07 5.32E-07 3.04E-07 5.98E-07
3.98E-07 9.08E-07 1.18E-06 8.74E-07 2.65E-05 1.87E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4119E-01 -9.3950E-01
-4.8680E-01 -4.7199E-01 -4.5117E-01 -4.3837E-01 -3.4938E-01 -3.4312E-01
-3.3910E-01 -3.3215E-01 -3.0578E-01 -3.0410E-01 -2.9357E-02 2.6371E-02
3.0097E-02 4.8100E-02 6.9131E-02 9.0425E-02 9.2867E-02 9.5388E-02
1.1689E-01 1.1899E-01 1.2978E-01 1.3864E-01 1.6155E-01 1.7328E-01
1.8031E-01 1.9761E-01 2.4285E-01 3.2612E-01 3.2837E-01 3.2852E-01
3.3712E-01 3.3777E-01
Non-SCF case, kpt 16 ( 0.38728 0.13728 -0.13728), residuals and eigenvalues=
4.60E-07 8.14E-07 7.99E-07 8.49E-07 9.00E-07 3.64E-07 5.51E-07 4.59E-07
5.46E-07 8.16E-07 7.49E-07 8.68E-07 6.61E-07 5.46E-07 8.85E-07 8.34E-07
8.37E-07 7.51E-07 9.64E-07 3.00E-07 4.26E-07 3.36E-07 6.79E-07 3.93E-07
5.05E-07 6.56E-07 4.21E-07 4.93E-07 6.55E-07 3.80E-07 9.40E-07 6.10E-07
6.07E-07 8.57E-07 1.57E-06 2.25E-06 7.43E-06 2.61E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4085E-01 -9.3913E-01
-4.8407E-01 -4.7240E-01 -4.4880E-01 -4.3889E-01 -3.5164E-01 -3.4414E-01
-3.4309E-01 -3.3380E-01 -3.0732E-01 -3.0728E-01 -3.4920E-02 1.8096E-02
2.5281E-02 5.2849E-02 6.5801E-02 9.0729E-02 9.1852E-02 9.7295E-02
1.1654E-01 1.2540E-01 1.3604E-01 1.4049E-01 1.6720E-01 1.7272E-01
1.8043E-01 2.0130E-01 2.5532E-01 3.2690E-01 3.2895E-01 3.2935E-01
3.3578E-01 3.3686E-01
Non-SCF case, kpt 17 ( 0.40983 0.10983 -0.10983), residuals and eigenvalues=
9.48E-07 7.95E-07 4.55E-07 7.79E-07 4.44E-07 3.44E-07 5.03E-07 5.32E-07
8.53E-07 3.95E-07 7.45E-07 6.25E-07 4.66E-07 2.71E-07 9.26E-07 7.54E-07
6.01E-07 9.05E-07 3.99E-07 3.96E-07 6.42E-07 7.61E-07 6.11E-07 5.54E-07
6.11E-07 7.74E-07 9.39E-07 9.10E-07 3.73E-07 5.06E-07 9.56E-07 8.03E-07
4.41E-07 8.80E-07 6.53E-06 9.78E-06 3.13E-06 8.91E-06
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4051E-01 -9.3876E-01
-4.8113E-01 -4.7282E-01 -4.4628E-01 -4.3970E-01 -3.5465E-01 -3.4657E-01
-3.4396E-01 -3.3571E-01 -3.1132E-01 -3.0863E-01 -4.2030E-02 1.1541E-02
2.1978E-02 5.6179E-02 6.2395E-02 9.0697E-02 9.2033E-02 9.8136E-02
1.1585E-01 1.3112E-01 1.4173E-01 1.4206E-01 1.7161E-01 1.7194E-01
1.8096E-01 2.0290E-01 2.6724E-01 3.2744E-01 3.2925E-01 3.3031E-01
3.3469E-01 3.3478E-01
Non-SCF case, kpt 18 ( 0.43237 0.08237 -0.08237), residuals and eigenvalues=
9.14E-07 6.85E-07 6.61E-07 6.78E-07 8.91E-07 3.70E-07 7.00E-07 8.61E-07
5.86E-07 9.08E-07 7.47E-07 9.40E-07 4.62E-07 7.90E-07 7.33E-07 9.26E-07
5.42E-07 8.16E-07 4.27E-07 7.69E-07 9.55E-07 9.77E-07 4.70E-07 9.36E-07
7.26E-07 3.14E-07 7.48E-07 9.45E-07 6.87E-07 6.43E-07 9.93E-07 3.13E-07
7.01E-07 8.94E-07 4.18E-06 2.79E-05 5.96E-06 2.04E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4019E-01 -9.3843E-01
-4.7826E-01 -4.7319E-01 -4.4380E-01 -4.4064E-01 -3.5796E-01 -3.4936E-01
-3.4252E-01 -3.3755E-01 -3.1597E-01 -3.0962E-01 -4.7670E-02 7.1842E-03
2.0132E-02 5.7331E-02 6.0973E-02 9.1088E-02 9.3608E-02 9.9372E-02
1.1503E-01 1.3832E-01 1.4471E-01 1.4762E-01 1.7269E-01 1.7552E-01
1.8181E-01 2.0486E-01 2.7875E-01 3.2784E-01 3.2933E-01 3.3141E-01
3.3384E-01 3.3498E-01
Non-SCF case, kpt 19 ( 0.45491 0.05491 -0.05491), residuals and eigenvalues=
7.01E-07 7.42E-07 5.60E-07 6.08E-07 8.59E-07 9.32E-07 8.66E-07 7.64E-07
7.50E-07 3.11E-07 7.48E-07 6.94E-07 8.61E-07 5.00E-07 3.96E-07 4.41E-07
4.79E-07 8.61E-07 6.53E-07 9.77E-07 6.59E-07 3.52E-07 5.56E-07 9.40E-07
8.80E-07 7.73E-07 9.01E-07 7.38E-07 7.48E-07 3.63E-07 5.25E-07 6.24E-07
5.72E-07 9.74E-07 1.90E-06 7.68E-06 4.94E-06 1.03E-05
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.3994E-01 -9.3816E-01
-4.7577E-01 -4.7348E-01 -4.4166E-01 -4.4162E-01 -3.6087E-01 -3.5146E-01
-3.4038E-01 -3.3855E-01 -3.2099E-01 -3.1024E-01 -5.2897E-02 4.6927E-03
1.8970E-02 5.6846E-02 6.1225E-02 9.2095E-02 9.6954E-02 9.9937E-02
1.1360E-01 1.4246E-01 1.4797E-01 1.5289E-01 1.7253E-01 1.7906E-01
1.8324E-01 2.0707E-01 2.8857E-01 3.2802E-01 3.2945E-01 3.3180E-01
3.3326E-01 3.3427E-01
Non-SCF case, kpt 20 ( 0.47746 0.02746 -0.02746), residuals and eigenvalues=
7.02E-07 6.06E-07 8.23E-07 8.05E-07 3.08E-07 5.58E-07 3.77E-07 7.57E-07
7.27E-07 5.77E-07 7.63E-07 7.99E-07 7.50E-07 6.94E-07 6.02E-07 7.90E-07
4.20E-07 2.85E-07 9.48E-07 9.21E-07 3.34E-07 6.83E-07 8.99E-07 6.59E-07
4.47E-07 6.98E-07 6.42E-07 9.64E-07 6.33E-07 5.23E-07 4.17E-07 8.47E-07
7.22E-07 8.39E-07 7.24E-06 2.99E-05 1.62E-06 1.93E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.3977E-01 -9.3799E-01
-4.7410E-01 -4.7361E-01 -4.4238E-01 -4.4022E-01 -3.6285E-01 -3.5281E-01
-3.4053E-01 -3.3575E-01 -3.2610E-01 -3.1057E-01 -5.6191E-02 4.0923E-03
1.9208E-02 5.6567E-02 6.1365E-02 9.3445E-02 9.9794E-02 1.0025E-01
1.1180E-01 1.4616E-01 1.4989E-01 1.5620E-01 1.7294E-01 1.8164E-01
1.8510E-01 2.0845E-01 2.9448E-01 3.2809E-01 3.2966E-01 3.3215E-01
3.3276E-01 3.3411E-01
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
6.43E-07 8.20E-07 8.87E-07 6.98E-07 4.53E-07 6.94E-07 6.18E-07 4.43E-07
6.61E-07 8.76E-07 6.96E-07 6.22E-07 5.26E-07 8.51E-07 5.41E-07 2.66E-07
5.24E-07 8.22E-07 5.86E-07 7.63E-07 2.94E-07 6.54E-07 8.14E-07 9.56E-07
7.70E-07 6.32E-07 7.52E-07 2.37E-07 8.94E-07 3.38E-07 4.86E-07 3.40E-07
9.33E-07 8.78E-07 1.06E-06 8.95E-06 9.67E-06 8.26E-06
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.3970E-01 -9.3792E-01
-4.7383E-01 -4.7317E-01 -4.4264E-01 -4.3967E-01 -3.6351E-01 -3.5327E-01
-3.4083E-01 -3.3221E-01 -3.3009E-01 -3.1064E-01 -5.5890E-02 4.1231E-03
2.1305E-02 5.7053E-02 6.1605E-02 9.4191E-02 1.0074E-01 1.0376E-01
1.1156E-01 1.4903E-01 1.5214E-01 1.5770E-01 1.7439E-01 1.8304E-01
1.8655E-01 2.0992E-01 2.9753E-01 3.2814E-01 3.2983E-01 3.3200E-01
3.3295E-01 3.3410E-01
Non-SCF case, kpt 22 ( 0.45833 0.00000 0.00000), residuals and eigenvalues=
6.81E-07 4.46E-07 5.76E-07 5.92E-07 6.61E-07 7.42E-07 8.82E-07 7.34E-07
4.60E-07 5.23E-07 6.33E-07 8.03E-07 6.51E-07 5.80E-07 8.59E-07 7.41E-07
6.93E-07 5.81E-07 9.73E-07 3.67E-07 3.90E-07 8.23E-07 7.73E-07 4.45E-07
8.64E-07 5.85E-07 6.91E-07 3.65E-07 5.29E-07 4.44E-07 7.25E-07 6.51E-07
8.68E-07 9.53E-07 2.23E-06 4.65E-06 2.07E-06 2.05E-06
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.3983E-01 -9.3797E-01
-4.7455E-01 -4.7280E-01 -4.4349E-01 -4.4015E-01 -3.6311E-01 -3.5224E-01
-3.3990E-01 -3.3135E-01 -3.3009E-01 -3.1063E-01 -5.4737E-02 3.8401E-03
1.9277E-02 5.7083E-02 6.0583E-02 9.1908E-02 9.9810E-02 1.0303E-01
1.1092E-01 1.4737E-01 1.4751E-01 1.5578E-01 1.7362E-01 1.8100E-01
1.8474E-01 2.0835E-01 2.9321E-01 3.2781E-01 3.3008E-01 3.3209E-01
3.3286E-01 3.3327E-01
Non-SCF case, kpt 23 ( 0.41667 0.00000 0.00000), residuals and eigenvalues=
7.12E-07 8.68E-07 5.76E-07 7.42E-07 4.41E-07 2.97E-07 4.46E-07 9.96E-07
7.31E-07 6.43E-07 8.02E-07 9.37E-07 5.91E-07 5.12E-07 5.79E-07 5.31E-07
8.59E-07 3.63E-07 9.07E-07 8.56E-07 3.86E-07 3.67E-07 5.13E-07 4.47E-07
7.09E-07 7.77E-07 5.98E-07 4.19E-07 5.19E-07 7.05E-07 4.04E-07 5.11E-07
9.90E-07 9.44E-07 5.51E-06 1.75E-06 1.38E-05 2.47E-06
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4017E-01 -9.3810E-01
-4.7626E-01 -4.7168E-01 -4.4565E-01 -4.4133E-01 -3.6190E-01 -3.4944E-01
-3.3717E-01 -3.3008E-01 -3.2889E-01 -3.1046E-01 -5.1106E-02 5.4548E-03
1.9746E-02 5.7726E-02 5.9789E-02 9.0457E-02 1.0126E-01 1.0163E-01
1.1099E-01 1.4369E-01 1.4377E-01 1.5513E-01 1.7219E-01 1.8013E-01
1.8157E-01 2.0365E-01 2.8618E-01 3.2702E-01 3.3108E-01 3.3228E-01
3.3297E-01 3.3343E-01
Non-SCF case, kpt 24 ( 0.37500 0.00000 0.00000), residuals and eigenvalues=
8.95E-07 3.99E-07 8.40E-07 5.77E-07 4.59E-07 6.84E-07 4.73E-07 7.56E-07
8.80E-07 9.46E-07 4.36E-07 7.18E-07 6.55E-07 7.41E-07 6.56E-07 4.59E-07
6.49E-07 5.59E-07 4.14E-07 3.65E-07 4.95E-07 6.85E-07 7.03E-07 6.36E-07
6.29E-07 6.17E-07 2.96E-07 4.34E-07 3.54E-07 5.45E-07 6.18E-07 9.13E-07
6.84E-07 9.87E-07 2.34E-06 9.84E-07 4.86E-06 3.60E-06
-3.8872E+00 -2.3428E+00 -2.3427E+00 -2.3252E+00 -9.4072E-01 -9.3830E-01
-4.7903E-01 -4.6978E-01 -4.4857E-01 -4.4267E-01 -3.5992E-01 -3.4560E-01
-3.3336E-01 -3.3009E-01 -3.2523E-01 -3.1025E-01 -4.4306E-02 8.7774E-03
2.1223E-02 5.7327E-02 5.8063E-02 8.8469E-02 1.0133E-01 1.0140E-01
1.0930E-01 1.3834E-01 1.3931E-01 1.5306E-01 1.7127E-01 1.7778E-01
1.7808E-01 1.9985E-01 2.7465E-01 3.2591E-01 3.2992E-01 3.3217E-01
3.3299E-01 3.3344E-01
Non-SCF case, kpt 25 ( 0.33333 0.00000 0.00000), residuals and eigenvalues=
9.36E-07 5.61E-07 4.89E-07 8.69E-07 3.58E-07 4.88E-07 4.50E-07 6.84E-07
6.26E-07 9.25E-07 6.82E-07 9.40E-07 7.32E-07 6.01E-07 8.10E-07 8.48E-07
5.25E-07 8.28E-07 5.99E-07 8.33E-07 4.64E-07 4.16E-07 6.15E-07 7.36E-07
8.15E-07 8.80E-07 6.19E-07 4.26E-07 7.34E-07 8.25E-07 7.47E-07 5.55E-07
8.23E-07 9.18E-07 1.09E-06 1.86E-05 7.13E-06 5.02E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4143E-01 -9.3856E-01
-4.8247E-01 -4.6713E-01 -4.5142E-01 -4.4368E-01 -3.5730E-01 -3.4153E-01
-3.3016E-01 -3.2941E-01 -3.2072E-01 -3.1007E-01 -3.5070E-02 1.2609E-02
2.6360E-02 5.4468E-02 6.1249E-02 8.8694E-02 1.0142E-01 1.0223E-01
1.0763E-01 1.3343E-01 1.3762E-01 1.5219E-01 1.7008E-01 1.7349E-01
1.7582E-01 1.9643E-01 2.6333E-01 3.2496E-01 3.2648E-01 3.3286E-01
3.3372E-01 3.3439E-01
Non-SCF case, kpt 26 ( 0.29167 0.00000 0.00000), residuals and eigenvalues=
8.74E-07 5.03E-07 6.07E-07 5.34E-07 8.50E-07 2.52E-07 8.38E-07 7.46E-07
5.96E-07 5.90E-07 4.59E-07 8.63E-07 5.44E-07 6.63E-07 8.88E-07 3.37E-07
5.77E-07 8.68E-07 6.63E-07 5.00E-07 9.27E-07 5.25E-07 4.86E-07 5.03E-07
3.25E-07 9.23E-07 7.77E-07 6.65E-07 8.63E-07 7.66E-07 9.00E-07 3.25E-07
6.65E-07 7.81E-07 1.76E-06 4.99E-05 1.74E-05 4.30E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4227E-01 -9.3887E-01
-4.8655E-01 -4.6404E-01 -4.5352E-01 -4.4397E-01 -3.5418E-01 -3.3798E-01
-3.3036E-01 -3.2635E-01 -3.1569E-01 -3.1014E-01 -2.4743E-02 1.6286E-02
3.4433E-02 5.1313E-02 6.4204E-02 8.8771E-02 9.9503E-02 1.0299E-01
1.0605E-01 1.2592E-01 1.3640E-01 1.5005E-01 1.6736E-01 1.6743E-01
1.7421E-01 1.9193E-01 2.4825E-01 3.2144E-01 3.2398E-01 3.3205E-01
3.3460E-01 3.3541E-01
Non-SCF case, kpt 27 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
9.06E-07 9.04E-07 5.96E-07 6.23E-07 5.88E-07 2.61E-07 8.65E-07 8.43E-07
7.58E-07 7.00E-07 5.96E-07 9.30E-07 6.74E-07 3.17E-07 6.95E-07 3.57E-07
3.13E-07 6.23E-07 4.54E-07 5.01E-07 2.99E-07 9.35E-07 5.49E-07 6.65E-07
4.08E-07 5.94E-07 6.59E-07 6.50E-07 8.27E-07 3.46E-07 5.31E-07 3.61E-07
8.04E-07 9.50E-07 6.15E-06 7.73E-05 6.97E-05 1.29E-05
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4316E-01 -9.3921E-01
-4.9108E-01 -4.6036E-01 -4.5441E-01 -4.4329E-01 -3.5073E-01 -3.3535E-01
-3.3069E-01 -3.2476E-01 -3.1075E-01 -3.1059E-01 -1.2727E-02 2.1178E-02
4.4276E-02 4.7204E-02 6.9832E-02 8.8814E-02 1.0134E-01 1.0544E-01
1.0642E-01 1.2147E-01 1.3661E-01 1.4865E-01 1.6083E-01 1.6450E-01
1.7354E-01 1.8767E-01 2.3376E-01 3.1475E-01 3.2305E-01 3.3071E-01
3.3556E-01 3.3639E-01
Non-SCF case, kpt 28 ( 0.20833 0.00000 0.00000), residuals and eigenvalues=
6.18E-07 7.37E-07 7.60E-07 6.93E-07 3.07E-07 4.26E-07 4.50E-07 9.52E-07
5.57E-07 6.31E-07 5.38E-07 6.46E-07 4.73E-07 6.86E-07 4.24E-07 6.09E-07
6.04E-07 3.43E-07 6.61E-07 7.27E-07 9.75E-07 8.09E-07 9.20E-07 8.66E-07
8.91E-07 5.61E-07 4.93E-07 6.43E-07 4.38E-07 7.11E-07 7.60E-07 2.99E-07
6.19E-07 4.83E-07 4.44E-06 6.89E-05 8.84E-05 3.20E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4407E-01 -9.3957E-01
-4.9569E-01 -4.5669E-01 -4.5411E-01 -4.4162E-01 -3.4722E-01 -3.3379E-01
-3.3123E-01 -3.2489E-01 -3.1225E-01 -3.0582E-01 -2.4798E-03 2.5761E-02
4.3220E-02 5.5751E-02 7.2080E-02 8.6439E-02 1.0452E-01 1.0704E-01
1.0799E-01 1.1607E-01 1.3309E-01 1.4465E-01 1.5344E-01 1.5907E-01
1.7070E-01 1.8183E-01 2.1621E-01 3.0662E-01 3.2177E-01 3.2738E-01
3.3538E-01 3.3725E-01
Non-SCF case, kpt 29 ( 0.16667 0.00000 0.00000), residuals and eigenvalues=
8.27E-07 5.22E-07 8.13E-07 6.83E-07 6.76E-07 6.26E-07 6.35E-07 6.04E-07
5.43E-07 6.46E-07 7.75E-07 9.60E-07 8.94E-07 5.99E-07 9.67E-07 8.88E-07
5.50E-07 6.47E-07 6.15E-07 6.18E-07 3.25E-07 5.08E-07 9.46E-07 8.94E-07
6.20E-07 7.96E-07 6.90E-07 5.83E-07 8.09E-07 8.51E-07 8.59E-07 6.43E-07
5.02E-07 7.35E-07 1.66E-05 1.05E-05 3.26E-04 3.90E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4491E-01 -9.3991E-01
-4.9990E-01 -4.5302E-01 -4.5266E-01 -4.3909E-01 -3.4386E-01 -3.3323E-01
-3.3190E-01 -3.2638E-01 -3.1437E-01 -3.0172E-01 8.7930E-03 3.1291E-02
4.2944E-02 6.8396E-02 7.5151E-02 8.6275E-02 1.1122E-01 1.1169E-01
1.1345E-01 1.1536E-01 1.3350E-01 1.4482E-01 1.4657E-01 1.5478E-01
1.7159E-01 1.7764E-01 2.0034E-01 2.9799E-01 3.2067E-01 3.2224E-01
3.3717E-01 3.3979E-01
Non-SCF case, kpt 30 ( 0.12500 0.00000 0.00000), residuals and eigenvalues=
6.08E-07 8.44E-07 5.87E-07 9.97E-07 8.50E-07 6.19E-07 5.63E-07 6.54E-07
4.60E-07 8.41E-07 5.83E-07 5.51E-07 4.89E-07 7.61E-07 8.43E-07 8.43E-07
6.76E-07 3.33E-07 7.83E-07 7.88E-07 5.12E-07 3.17E-07 8.05E-07 2.29E-07
4.29E-07 8.63E-07 5.80E-07 7.15E-07 7.41E-07 8.48E-07 8.93E-07 7.99E-07
6.28E-07 8.95E-07 7.47E-06 2.19E-05 1.35E-04 5.35E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4564E-01 -9.4021E-01
-5.0349E-01 -4.5060E-01 -4.4988E-01 -4.3613E-01 -3.4091E-01 -3.3364E-01
-3.3265E-01 -3.2877E-01 -3.1677E-01 -2.9846E-01 1.7933E-02 3.2182E-02
4.3650E-02 7.4769E-02 7.7839E-02 9.1089E-02 1.1334E-01 1.1345E-01
1.1685E-01 1.2463E-01 1.3283E-01 1.4108E-01 1.4602E-01 1.4884E-01
1.7183E-01 1.7385E-01 1.8446E-01 2.8958E-01 3.1507E-01 3.1954E-01
3.3715E-01 3.3852E-01
Non-SCF case, kpt 31 ( 0.08333 0.00000 0.00000), residuals and eigenvalues=
7.52E-07 8.91E-07 6.99E-07 7.35E-07 9.10E-07 5.16E-07 8.61E-07 7.73E-07
5.40E-07 5.41E-07 6.68E-07 7.28E-07 7.32E-07 6.77E-07 7.73E-07 8.10E-07
3.16E-07 8.13E-07 3.17E-07 2.74E-07 2.84E-07 2.25E-07 7.98E-07 9.26E-07
7.29E-07 3.48E-07 9.54E-07 4.36E-07 3.99E-07 5.41E-07 9.20E-07 6.06E-07
3.84E-07 8.01E-07 8.17E-05 1.04E-04 1.57E-04 1.58E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4621E-01 -9.4045E-01
-5.0624E-01 -4.4850E-01 -4.4729E-01 -4.3323E-01 -3.3858E-01 -3.3480E-01
-3.3334E-01 -3.3133E-01 -3.1880E-01 -2.9612E-01 2.5977E-02 3.2198E-02
4.3672E-02 7.4368E-02 8.0008E-02 9.9941E-02 1.1421E-01 1.1603E-01
1.1939E-01 1.3231E-01 1.3313E-01 1.3574E-01 1.4480E-01 1.4655E-01
1.7066E-01 1.7079E-01 1.7145E-01 2.8286E-01 3.0765E-01 3.1863E-01
3.3605E-01 3.3835E-01
Non-SCF case, kpt 32 ( 0.04167 0.00000 0.00000), residuals and eigenvalues=
8.11E-07 6.51E-07 9.44E-07 7.77E-07 9.63E-07 8.73E-07 6.93E-07 6.70E-07
9.46E-07 6.33E-07 9.06E-07 8.22E-07 6.76E-07 8.69E-07 5.62E-07 7.83E-07
8.84E-07 7.40E-07 5.21E-07 3.72E-07 6.54E-07 5.89E-07 5.90E-07 4.78E-07
5.26E-07 3.71E-07 5.04E-07 4.05E-07 7.04E-07 4.81E-07 5.11E-07 2.79E-07
7.57E-07 8.36E-07 8.05E-06 1.93E-04 1.60E-04 7.37E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4656E-01 -9.4058E-01
-5.0791E-01 -4.4688E-01 -4.4557E-01 -4.3105E-01 -3.3710E-01 -3.3604E-01
-3.3383E-01 -3.3327E-01 -3.2000E-01 -2.9471E-01 3.1911E-02 3.3688E-02
4.5398E-02 7.3154E-02 8.3257E-02 1.1154E-01 1.1702E-01 1.1729E-01
1.2294E-01 1.3190E-01 1.3341E-01 1.3363E-01 1.4898E-01 1.5113E-01
1.5949E-01 1.6869E-01 1.7264E-01 2.7855E-01 3.0204E-01 3.1786E-01
3.3730E-01 3.3846E-01
Non-SCF case, kpt 33 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
7.95E-07 5.75E-07 8.02E-07 8.71E-07 7.59E-07 7.26E-07 9.01E-07 6.65E-07
5.84E-07 5.29E-07 5.26E-07 7.72E-07 4.26E-07 8.68E-07 4.95E-07 9.23E-07
3.88E-07 7.17E-07 9.91E-07 2.91E-07 4.75E-07 5.18E-07 7.51E-07 2.62E-07
6.97E-07 3.78E-07 3.98E-07 6.32E-07 9.83E-07 4.54E-07 7.31E-07 2.47E-07
7.33E-07 5.69E-07 1.47E-05 4.68E-05 5.33E-04 3.56E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4668E-01 -9.4064E-01
-5.0854E-01 -4.4629E-01 -4.4505E-01 -4.3025E-01 -3.3662E-01 -3.3662E-01
-3.3401E-01 -3.3401E-01 -3.2039E-01 -2.9424E-01 3.3648E-02 3.3648E-02
4.5894E-02 7.3167E-02 8.3891E-02 1.1646E-01 1.1646E-01 1.1763E-01
1.2397E-01 1.2397E-01 1.3392E-01 1.3392E-01 1.4867E-01 1.5326E-01
1.5326E-01 1.6731E-01 1.7728E-01 2.7702E-01 3.0010E-01 3.1692E-01
3.3451E-01 3.3761E-01
Non-SCF case, kpt 34 ( -0.08333 0.08333 0.08333), residuals and eigenvalues=
6.42E-07 4.99E-07 6.81E-07 9.45E-07 5.87E-07 5.63E-07 6.59E-07 5.50E-07
7.89E-07 9.47E-07 6.78E-07 7.11E-07 3.27E-07 6.44E-07 6.22E-07 4.52E-07
3.88E-07 4.98E-07 9.82E-07 8.74E-07 4.87E-07 4.53E-07 9.48E-07 4.80E-07
3.49E-07 5.46E-07 2.46E-07 6.54E-07 6.02E-07 2.89E-07 8.95E-07 6.90E-07
7.15E-07 8.82E-07 9.05E-05 1.66E-04 3.86E-04 5.29E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4659E-01 -9.4074E-01
-5.0837E-01 -4.4684E-01 -4.4502E-01 -4.2963E-01 -3.3716E-01 -3.3716E-01
-3.3342E-01 -3.3342E-01 -3.2020E-01 -2.9488E-01 3.3686E-02 3.3686E-02
4.7368E-02 7.3760E-02 8.4047E-02 1.1584E-01 1.1584E-01 1.1810E-01
1.2594E-01 1.2594E-01 1.3444E-01 1.3444E-01 1.4950E-01 1.5538E-01
1.5538E-01 1.6170E-01 1.7600E-01 2.7362E-01 3.0369E-01 3.1694E-01
3.3194E-01 3.3975E-01
Non-SCF case, kpt 35 ( -0.16667 0.16667 0.16667), residuals and eigenvalues=
6.40E-07 6.17E-07 8.29E-07 9.01E-07 9.31E-07 4.95E-07 6.82E-07 7.32E-07
4.89E-07 6.71E-07 6.17E-07 9.04E-07 3.20E-07 6.03E-07 7.10E-07 7.60E-07
4.59E-07 8.74E-07 3.85E-07 3.25E-07 9.62E-07 3.10E-07 7.22E-07 6.17E-07
7.43E-07 8.08E-07 4.03E-07 5.30E-07 6.99E-07 9.45E-07 6.29E-07 6.29E-07
9.86E-07 8.63E-07 5.50E-05 1.20E-04 3.45E-04 1.60E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4631E-01 -9.4103E-01
-5.0806E-01 -4.4817E-01 -4.4501E-01 -4.2814E-01 -3.3818E-01 -3.3818E-01
-3.3234E-01 -3.3234E-01 -3.1960E-01 -2.9670E-01 3.3433E-02 3.3434E-02
4.9656E-02 7.6725E-02 8.4494E-02 1.1340E-01 1.1340E-01 1.1810E-01
1.2494E-01 1.2494E-01 1.3801E-01 1.3801E-01 1.4951E-01 1.5207E-01
1.5575E-01 1.5575E-01 1.7943E-01 2.6703E-01 3.1067E-01 3.1609E-01
3.3321E-01 3.3777E-01
Non-SCF case, kpt 36 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
6.24E-07 4.45E-07 7.40E-07 7.39E-07 9.28E-07 7.38E-07 7.29E-07 5.93E-07
6.49E-07 5.23E-07 4.41E-07 5.48E-07 4.07E-07 4.35E-07 6.32E-07 7.89E-07
5.45E-07 8.42E-07 4.24E-07 7.46E-07 5.73E-07 3.66E-07 6.03E-07 9.42E-07
4.09E-07 7.10E-07 4.67E-07 4.39E-07 3.10E-07 8.86E-07 3.32E-07 7.77E-07
7.16E-07 7.51E-07 4.50E-05 1.60E-04 6.47E-04 3.41E-04
-3.8872E+00 -2.3427E+00 -2.3427E+00 -2.3252E+00 -9.4587E-01 -9.4151E-01
-5.0758E-01 -4.4973E-01 -4.4504E-01 -4.2634E-01 -3.3917E-01 -3.3917E-01
-3.3130E-01 -3.3130E-01 -3.1837E-01 -2.9955E-01 3.1320E-02 3.1320E-02
5.4034E-02 8.1434E-02 8.3854E-02 1.1033E-01 1.1033E-01 1.1763E-01
1.2249E-01 1.2249E-01 1.4192E-01 1.4192E-01 1.4268E-01 1.4901E-01
1.5478E-01 1.5478E-01 1.8446E-01 2.6045E-01 3.1353E-01 3.1794E-01
3.3433E-01 3.4153E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.6077606, 3.6077606, -12.4780469, ]
- [ -3.6077606, 3.6077606, 12.4780469, ]
- [ 3.6077606, -3.6077606, 12.4780469, ]
lattice_lengths: [ 13.48086, 13.48086, 13.48086, ]
lattice_angles: [ 44.478, 148.954, 148.954, ] # degrees, (23, 13, 12)
lattice_volume: 6.4965387E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.992E-07, diffor: 0.000E+00, }
etotal : -3.26804223E+02
entropy : 0.00000000E+00
fermie : 2.27697904E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 3.6122E-01, 3.6122E-01, La]
- [ 1.0000E+00, 6.3878E-01, 6.3878E-01, La]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, O]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, O]
- [ 0.0000E+00, 1.8569E-01, 1.8569E-01, O]
- [ 1.0000E+00, 8.1431E-01, 8.1431E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51647 7.89311419
2 2.51647 7.89311419
3 2.02226 17.47647503
4 1.41465 4.53521138
5 1.41465 4.53521138
6 1.41465 4.47038614
7 1.41465 4.47038614
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 11.038123690098487
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.41644 -0.08921 0.00000 0.00036 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 ...
-0.08921 0.00818 0.00000 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.00000 0.00000 -0.20142 0.00000 0.00000 0.03585 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 ...
0.00036 -0.00005 0.00000 -0.20122 0.00000 0.00000 0.03526 0.00000 0.00000 0.00000 0.00020 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.20142 0.00000 0.00000 0.03585 0.00000 0.00000 0.00000 0.00008 ...
0.00000 0.00000 0.03585 0.00000 0.00000 0.29900 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
-0.00005 0.00003 0.00000 0.03526 0.00000 0.00000 0.29890 0.00000 0.00000 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03585 0.00000 0.00000 0.29900 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05859 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 ...
0.00003 -0.00002 0.00000 0.00020 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.05858 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.05860 ...
... only 12 components have been written...
Atom # 7
0.60717 -1.78573 0.00000 0.00013 0.00000 0.00000 -0.00088 0.00000
-1.78573 5.31957 0.00000 -0.00034 0.00000 0.00000 0.00228 0.00000
0.00000 0.00000 -0.31455 0.00000 0.00000 0.94587 0.00000 0.00000
0.00013 -0.00034 0.00000 -0.31459 0.00000 0.00000 0.94600 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31455 0.00000 0.00000 0.94587
0.00000 0.00000 0.94587 0.00000 0.00000 -0.26086 0.00000 0.00000
-0.00088 0.00228 0.00000 0.94600 0.00000 0.00000 -0.26099 0.00000
0.00000 0.00000 0.00000 0.00000 0.94587 0.00000 0.00000 -0.26086
Augmentation waves occupancies Rhoij:
Atom # 1
2.02579 -0.06815 0.00000 -0.00414 0.00000 0.00000 0.00301 0.00000 0.00000 0.00000 -0.03242 0.00000 ...
-0.06815 0.14767 0.00000 0.01233 0.00000 0.00000 -0.00520 0.00000 0.00000 0.00000 0.04043 0.00000 ...
0.00000 0.00000 2.02751 0.00000 0.00000 -0.00930 0.00000 0.00000 0.00000 -0.01181 0.00000 0.00000 ...
-0.00414 0.01233 0.00000 2.05553 0.00000 0.00000 -0.02715 0.00000 0.00000 0.00000 0.06708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.02751 0.00000 0.00000 -0.00930 0.00000 0.00000 0.00000 -0.01181 ...
0.00000 0.00000 -0.00930 0.00000 0.00000 0.01304 0.00000 0.00000 0.00000 0.00411 0.00000 0.00000 ...
0.00301 -0.00520 0.00000 -0.02715 0.00000 0.00000 0.02108 0.00000 0.00000 0.00000 -0.02327 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00930 0.00000 0.00000 0.01304 0.00000 0.00000 0.00000 0.00411 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.11031 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01181 0.00000 0.00000 0.00411 0.00000 0.00000 0.00000 0.11845 0.00000 0.00000 ...
-0.03242 0.04043 0.00000 0.06708 0.00000 0.00000 -0.02327 0.00000 0.00000 0.00000 0.18700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01181 0.00000 0.00000 0.00411 0.00000 0.00000 0.00000 0.11845 ...
... only 12 components have been written...
Atom # 7
1.99617 0.01954 0.00000 -0.01883 0.00000 0.00000 -0.00199 0.00000
0.01954 0.00072 0.00000 -0.00219 0.00000 0.00000 -0.00016 0.00000
0.00000 0.00000 2.06103 0.00000 0.00000 0.09370 0.00000 0.00000
-0.01883 -0.00219 0.00000 2.13711 0.00000 0.00000 0.09729 0.00000
0.00000 0.00000 0.00000 0.00000 2.06103 0.00000 0.00000 0.09370
0.00000 0.00000 0.09370 0.00000 0.00000 0.00430 0.00000 0.00000
-0.00199 -0.00016 0.00000 0.09729 0.00000 0.00000 0.00456 0.00000
0.00000 0.00000 0.00000 0.00000 0.09370 0.00000 0.00000 0.00430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.948E-08; max= 99.924E-08
reduced coordinates (array xred) for 7 atoms
0.000000000000 0.361215589245 0.361215589245
1.000000000000 0.638784410755 0.638784410755
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.185687379826 0.185687379826
1.000000000000 0.814312620174 0.814312620174
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.77028389397762
2 1.90914468802682 1.90914468802683 1.83281413944578
3 0.00000000000000 0.00000000000000 0.00000000000000
4 0.00000000000000 1.90914468802683 0.00000000000000
5 1.90914468802683 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000000000000 2.45222394512096
7 1.90914468802683 1.90914468802682 4.15087408830244
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file tw90_5_MPI4o_DS2_EIG
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 38, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.88718 -2.34269 -2.34269 -2.32517 -0.94668 -0.94064 -0.50854 -0.44629
-0.44505 -0.43025 -0.33662 -0.33662 -0.33401 -0.33401 -0.32039 -0.29424
0.03365 0.03365 0.04589 0.07317 0.08389 0.11646 0.11646 0.11763
0.12397 0.12397 0.13392 0.13392 0.14867 0.15326 0.15326 0.16731
0.17728 0.27702 0.30010 0.31692 0.33451 0.33761
kpt# 2, nband= 38, wtk= 1.00000, kpt= 0.0275 0.0275 -0.0275 (reduced coord)
-3.88718 -2.34268 -2.34267 -2.32519 -0.94658 -0.94059 -0.50797 -0.44708
-0.44522 -0.43096 -0.33669 -0.33643 -0.33393 -0.33329 -0.32006 -0.29464
0.03195 0.03402 0.04577 0.07313 0.08337 0.11176 0.11661 0.11786
0.12517 0.13101 0.13365 0.13381 0.14714 0.15470 0.15780 0.16886
0.17264 0.27832 0.30183 0.31757 0.33384 0.33748
kpt# 3, nband= 38, wtk= 1.00000, kpt= 0.0549 0.0549 -0.0549 (reduced coord)
-3.88719 -2.34269 -2.34267 -2.32520 -0.94627 -0.94047 -0.50653 -0.45025
-0.44493 -0.43300 -0.33701 -0.33594 -0.33372 -0.33138 -0.31908 -0.29577
0.02669 0.03529 0.04396 0.07399 0.08179 0.10338 0.11464 0.11737
0.11830 0.13394 0.13451 0.13555 0.13958 0.15558 0.16222 0.17180
0.17294 0.28210 0.30664 0.31847 0.33807 0.33832
kpt# 4, nband= 38, wtk= 1.00000, kpt= 0.0824 0.0824 -0.0824 (reduced coord)
-3.88719 -2.34269 -2.34268 -2.32521 -0.94579 -0.94029 -0.50411 -0.45513
-0.44426 -0.43604 -0.33761 -0.33519 -0.33341 -0.32885 -0.31750 -0.29736
0.01886 0.03627 0.04224 0.07436 0.07861 0.09469 0.11180 0.11533
0.11899 0.13110 0.13420 0.13585 0.13781 0.15663 0.16425 0.17176
0.18238 0.28798 0.31332 0.31947 0.33821 0.33897
kpt# 5, nband= 38, wtk= 1.00000, kpt= 0.1098 0.1098 -0.1098 (reduced coord)
-3.88719 -2.34270 -2.34267 -2.32522 -0.94518 -0.94008 -0.50089 -0.46095
-0.44341 -0.43977 -0.33849 -0.33423 -0.33304 -0.32652 -0.31543 -0.29899
0.01009 0.03729 0.03905 0.07317 0.07691 0.08715 0.10841 0.11299
0.11781 0.12220 0.13321 0.13481 0.14040 0.16166 0.16592 0.17162
0.19134 0.29541 0.32023 0.32050 0.33826 0.33966
kpt# 6, nband= 38, wtk= 1.00000, kpt= 0.1373 0.1373 -0.1373 (reduced coord)
-3.88719 -2.34272 -2.34267 -2.32522 -0.94449 -0.93989 -0.49698 -0.46701
-0.44373 -0.44250 -0.33964 -0.33312 -0.33270 -0.32517 -0.31299 -0.30020
0.00023 0.03605 0.03887 0.07210 0.07502 0.08066 0.10464 0.10854
0.11553 0.11641 0.12879 0.13553 0.14455 0.16563 0.16689 0.17261
0.19919 0.30345 0.32182 0.32579 0.34024 0.34176
kpt# 7, nband= 38, wtk= 1.00000, kpt= 0.1647 0.1647 -0.1647 (reduced coord)
-3.88719 -2.34274 -2.34268 -2.32522 -0.94380 -0.93976 -0.49276 -0.47277
-0.44754 -0.44166 -0.34104 -0.33247 -0.33197 -0.32525 -0.31037 -0.30053
-0.00891 0.03287 0.04070 0.07067 0.07316 0.07449 0.10103 0.10282
0.11441 0.11565 0.12395 0.13644 0.14560 0.16792 0.16954 0.17439
0.20589 0.31124 0.32251 0.32916 0.34041 0.34181
kpt# 8, nband= 38, wtk= 1.00000, kpt= 0.1922 0.1922 -0.1922 (reduced coord)
-3.88719 -2.34278 -2.34269 -2.32522 -0.94315 -0.93973 -0.48893 -0.47721
-0.45087 -0.44088 -0.34259 -0.33242 -0.33088 -0.32662 -0.30775 -0.30024
-0.01610 0.03105 0.04232 0.06627 0.07007 0.07377 0.09610 0.09769
0.11327 0.11426 0.11939 0.13738 0.14443 0.16879 0.17189 0.17631
0.21041 0.31785 0.32339 0.33035 0.34021 0.34075
kpt# 9, nband= 38, wtk= 1.00000, kpt= 0.2197 0.2197 -0.2197 (reduced coord)
-3.88719 -2.34277 -2.34269 -2.32522 -0.94259 -0.93981 -0.48775 -0.47802
-0.45345 -0.44002 -0.34416 -0.33258 -0.32992 -0.32872 -0.30526 -0.29970
-0.02017 0.03116 0.04531 0.06073 0.07060 0.07381 0.09274 0.09630
0.11392 0.11416 0.11654 0.13841 0.14221 0.16971 0.17387 0.17804
0.21516 0.32266 0.32405 0.32980 0.34090 0.34266
kpt# 10, nband= 38, wtk= 1.00000, kpt= 0.2471 0.2471 -0.2471 (reduced coord)
-3.88719 -2.34275 -2.34270 -2.32520 -0.94218 -0.94004 -0.48995 -0.47476
-0.45521 -0.43906 -0.34554 -0.33302 -0.33102 -0.32916 -0.30308 -0.29940
-0.02153 0.03222 0.04701 0.05664 0.07248 0.07487 0.09100 0.09475
0.11391 0.11431 0.11608 0.13929 0.13980 0.17085 0.17535 0.17934
0.21890 0.32420 0.32570 0.32827 0.34064 0.34303
kpt# 11, nband= 38, wtk= 1.00000, kpt= 0.2746 0.2746 -0.2746 (reduced coord)
-3.88719 -2.34277 -2.34270 -2.32519 -0.94192 -0.94042 -0.49283 -0.47052
-0.45612 -0.43784 -0.34654 -0.33371 -0.33320 -0.32865 -0.30138 -0.29959
-0.01947 0.03390 0.04798 0.05524 0.07334 0.07669 0.08924 0.09604
0.11290 0.11335 0.11691 0.13542 0.14091 0.17094 0.17526 0.17935
0.21971 0.32340 0.32518 0.32746 0.34020 0.34199
kpt# 12, nband= 38, wtk= 1.00000, kpt= 0.2971 0.2471 -0.2471 (reduced coord)
-3.88719 -2.34276 -2.34269 -2.32518 -0.94188 -0.94033 -0.49222 -0.47091
-0.45575 -0.43792 -0.34662 -0.33579 -0.33165 -0.32947 -0.30179 -0.29973
-0.01993 0.03520 0.04546 0.05228 0.07647 0.07656 0.08994 0.09587
0.11182 0.11703 0.11738 0.13501 0.14243 0.17236 0.17707 0.17948
0.22125 0.32373 0.32571 0.32745 0.34024 0.34218
kpt# 13, nband= 38, wtk= 1.00000, kpt= 0.3197 0.2197 -0.2197 (reduced coord)
-3.88718 -2.34275 -2.34268 -2.32518 -0.94173 -0.94013 -0.49095 -0.47126
-0.45477 -0.43795 -0.34703 -0.33850 -0.33173 -0.33086 -0.30279 -0.30041
-0.02190 0.03850 0.04071 0.04575 0.07467 0.08277 0.09169 0.09514
0.11152 0.11730 0.12064 0.13434 0.14741 0.17334 0.17897 0.18316
0.22544 0.32437 0.32652 0.32768 0.33971 0.34161
kpt# 14, nband= 38, wtk= 1.00000, kpt= 0.3422 0.1922 -0.1922 (reduced coord)
-3.88718 -2.34275 -2.34269 -2.32518 -0.94149 -0.93985 -0.48914 -0.47160
-0.45322 -0.43808 -0.34790 -0.34112 -0.33511 -0.33108 -0.30422 -0.30182
-0.02517 0.03456 0.03749 0.04275 0.07186 0.08757 0.09344 0.09377
0.11307 0.11681 0.12554 0.13574 0.15432 0.17278 0.17932 0.19056
0.23257 0.32524 0.32746 0.32805 0.33852 0.33940
kpt# 15, nband= 38, wtk= 1.00000, kpt= 0.3647 0.1647 -0.1647 (reduced coord)
-3.88718 -2.34274 -2.34271 -2.32517 -0.94119 -0.93950 -0.48680 -0.47199
-0.45117 -0.43837 -0.34938 -0.34312 -0.33910 -0.33215 -0.30578 -0.30410
-0.02936 0.02637 0.03010 0.04810 0.06913 0.09042 0.09287 0.09539
0.11689 0.11899 0.12978 0.13864 0.16155 0.17328 0.18031 0.19761
0.24285 0.32612 0.32837 0.32852 0.33712 0.33777
kpt# 16, nband= 38, wtk= 1.00000, kpt= 0.3873 0.1373 -0.1373 (reduced coord)
-3.88718 -2.34275 -2.34272 -2.32518 -0.94085 -0.93913 -0.48407 -0.47240
-0.44880 -0.43889 -0.35164 -0.34414 -0.34309 -0.33380 -0.30732 -0.30728
-0.03492 0.01810 0.02528 0.05285 0.06580 0.09073 0.09185 0.09729
0.11654 0.12540 0.13604 0.14049 0.16720 0.17272 0.18043 0.20130
0.25532 0.32690 0.32895 0.32935 0.33578 0.33686
kpt# 17, nband= 38, wtk= 1.00000, kpt= 0.4098 0.1098 -0.1098 (reduced coord)
-3.88718 -2.34276 -2.34274 -2.32518 -0.94051 -0.93876 -0.48113 -0.47282
-0.44628 -0.43970 -0.35465 -0.34657 -0.34396 -0.33571 -0.31132 -0.30863
-0.04203 0.01154 0.02198 0.05618 0.06240 0.09070 0.09203 0.09814
0.11585 0.13112 0.14173 0.14206 0.17161 0.17194 0.18096 0.20290
0.26724 0.32744 0.32925 0.33031 0.33469 0.33478
kpt# 18, nband= 38, wtk= 1.00000, kpt= 0.4324 0.0824 -0.0824 (reduced coord)
-3.88718 -2.34275 -2.34274 -2.32519 -0.94019 -0.93843 -0.47826 -0.47319
-0.44380 -0.44064 -0.35796 -0.34936 -0.34252 -0.33755 -0.31597 -0.30962
-0.04767 0.00718 0.02013 0.05733 0.06097 0.09109 0.09361 0.09937
0.11503 0.13832 0.14471 0.14762 0.17269 0.17552 0.18181 0.20486
0.27875 0.32784 0.32933 0.33141 0.33384 0.33498
kpt# 19, nband= 38, wtk= 1.00000, kpt= 0.4549 0.0549 -0.0549 (reduced coord)
-3.88718 -2.34276 -2.34272 -2.32518 -0.93994 -0.93816 -0.47577 -0.47348
-0.44166 -0.44162 -0.36087 -0.35146 -0.34038 -0.33855 -0.32099 -0.31024
-0.05290 0.00469 0.01897 0.05685 0.06122 0.09210 0.09695 0.09994
0.11360 0.14246 0.14797 0.15289 0.17253 0.17906 0.18324 0.20707
0.28857 0.32802 0.32945 0.33180 0.33326 0.33427
kpt# 20, nband= 38, wtk= 1.00000, kpt= 0.4775 0.0275 -0.0275 (reduced coord)
-3.88718 -2.34274 -2.34272 -2.32517 -0.93977 -0.93799 -0.47410 -0.47361
-0.44238 -0.44022 -0.36285 -0.35281 -0.34053 -0.33575 -0.32610 -0.31057
-0.05619 0.00409 0.01921 0.05657 0.06136 0.09345 0.09979 0.10025
0.11180 0.14616 0.14989 0.15620 0.17294 0.18164 0.18510 0.20845
0.29448 0.32809 0.32966 0.33215 0.33276 0.33411
kpt# 21, nband= 38, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-3.88717 -2.34270 -2.34270 -2.32516 -0.93970 -0.93792 -0.47383 -0.47317
-0.44264 -0.43967 -0.36351 -0.35327 -0.34083 -0.33221 -0.33009 -0.31064
-0.05589 0.00412 0.02130 0.05705 0.06161 0.09419 0.10074 0.10376
0.11156 0.14903 0.15214 0.15770 0.17439 0.18304 0.18655 0.20992
0.29753 0.32814 0.32983 0.33200 0.33295 0.33410
kpt# 22, nband= 38, wtk= 1.00000, kpt= 0.4583 0.0000 0.0000 (reduced coord)
-3.88718 -2.34274 -2.34271 -2.32518 -0.93983 -0.93797 -0.47455 -0.47280
-0.44349 -0.44015 -0.36311 -0.35224 -0.33990 -0.33135 -0.33009 -0.31063
-0.05474 0.00384 0.01928 0.05708 0.06058 0.09191 0.09981 0.10303
0.11092 0.14737 0.14751 0.15578 0.17362 0.18100 0.18474 0.20835
0.29321 0.32781 0.33008 0.33209 0.33286 0.33327
kpt# 23, nband= 38, wtk= 1.00000, kpt= 0.4167 0.0000 0.0000 (reduced coord)
-3.88718 -2.34275 -2.34272 -2.32519 -0.94017 -0.93810 -0.47626 -0.47168
-0.44565 -0.44133 -0.36190 -0.34944 -0.33717 -0.33008 -0.32889 -0.31046
-0.05111 0.00545 0.01975 0.05773 0.05979 0.09046 0.10126 0.10163
0.11099 0.14369 0.14377 0.15513 0.17219 0.18013 0.18157 0.20365
0.28618 0.32702 0.33108 0.33228 0.33297 0.33343
kpt# 24, nband= 38, wtk= 1.00000, kpt= 0.3750 0.0000 0.0000 (reduced coord)
-3.88718 -2.34276 -2.34273 -2.32520 -0.94072 -0.93830 -0.47903 -0.46978
-0.44857 -0.44267 -0.35992 -0.34560 -0.33336 -0.33009 -0.32523 -0.31025
-0.04431 0.00878 0.02122 0.05733 0.05806 0.08847 0.10133 0.10140
0.10930 0.13834 0.13931 0.15306 0.17127 0.17778 0.17808 0.19985
0.27465 0.32591 0.32992 0.33217 0.33299 0.33344
kpt# 25, nband= 38, wtk= 1.00000, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-3.88718 -2.34274 -2.34271 -2.32520 -0.94143 -0.93856 -0.48247 -0.46713
-0.45142 -0.44368 -0.35730 -0.34153 -0.33016 -0.32941 -0.32072 -0.31007
-0.03507 0.01261 0.02636 0.05447 0.06125 0.08869 0.10142 0.10223
0.10763 0.13343 0.13762 0.15219 0.17008 0.17349 0.17582 0.19643
0.26333 0.32496 0.32648 0.33286 0.33372 0.33439
kpt# 26, nband= 38, wtk= 1.00000, kpt= 0.2917 0.0000 0.0000 (reduced coord)
-3.88718 -2.34274 -2.34271 -2.32520 -0.94227 -0.93887 -0.48655 -0.46404
-0.45352 -0.44397 -0.35418 -0.33798 -0.33036 -0.32635 -0.31569 -0.31014
-0.02474 0.01629 0.03443 0.05131 0.06420 0.08877 0.09950 0.10299
0.10605 0.12592 0.13640 0.15005 0.16736 0.16743 0.17421 0.19193
0.24825 0.32144 0.32398 0.33205 0.33460 0.33541
kpt# 27, nband= 38, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-3.88718 -2.34272 -2.34268 -2.32518 -0.94316 -0.93921 -0.49108 -0.46036
-0.45441 -0.44329 -0.35073 -0.33535 -0.33069 -0.32476 -0.31075 -0.31059
-0.01273 0.02118 0.04428 0.04720 0.06983 0.08881 0.10134 0.10544
0.10642 0.12147 0.13661 0.14865 0.16083 0.16450 0.17354 0.18767
0.23376 0.31475 0.32305 0.33071 0.33556 0.33639
kpt# 28, nband= 38, wtk= 1.00000, kpt= 0.2083 0.0000 0.0000 (reduced coord)
-3.88719 -2.34274 -2.34271 -2.32521 -0.94407 -0.93957 -0.49569 -0.45669
-0.45411 -0.44162 -0.34722 -0.33379 -0.33123 -0.32489 -0.31225 -0.30582
-0.00248 0.02576 0.04322 0.05575 0.07208 0.08644 0.10452 0.10704
0.10799 0.11607 0.13309 0.14465 0.15344 0.15907 0.17070 0.18183
0.21621 0.30662 0.32177 0.32738 0.33538 0.33725
kpt# 29, nband= 38, wtk= 1.00000, kpt= 0.1667 0.0000 0.0000 (reduced coord)
-3.88719 -2.34270 -2.34270 -2.32521 -0.94491 -0.93991 -0.49990 -0.45302
-0.45266 -0.43909 -0.34386 -0.33323 -0.33190 -0.32638 -0.31437 -0.30172
0.00879 0.03129 0.04294 0.06840 0.07515 0.08627 0.11122 0.11169
0.11345 0.11536 0.13350 0.14482 0.14657 0.15478 0.17159 0.17764
0.20034 0.29799 0.32067 0.32224 0.33717 0.33979
kpt# 30, nband= 38, wtk= 1.00000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
-3.88719 -2.34270 -2.34269 -2.32520 -0.94564 -0.94021 -0.50349 -0.45060
-0.44988 -0.43613 -0.34091 -0.33364 -0.33265 -0.32877 -0.31677 -0.29846
0.01793 0.03218 0.04365 0.07477 0.07784 0.09109 0.11334 0.11345
0.11685 0.12463 0.13283 0.14108 0.14602 0.14884 0.17183 0.17385
0.18446 0.28958 0.31507 0.31954 0.33715 0.33852
kpt# 31, nband= 38, wtk= 1.00000, kpt= 0.0833 0.0000 0.0000 (reduced coord)
-3.88719 -2.34271 -2.34269 -2.32521 -0.94621 -0.94045 -0.50624 -0.44850
-0.44729 -0.43323 -0.33858 -0.33480 -0.33334 -0.33133 -0.31880 -0.29612
0.02598 0.03220 0.04367 0.07437 0.08001 0.09994 0.11421 0.11603
0.11939 0.13231 0.13313 0.13574 0.14480 0.14655 0.17066 0.17079
0.17145 0.28286 0.30765 0.31863 0.33605 0.33835
kpt# 32, nband= 38, wtk= 1.00000, kpt= 0.0417 0.0000 0.0000 (reduced coord)
-3.88718 -2.34268 -2.34267 -2.32519 -0.94656 -0.94058 -0.50791 -0.44688
-0.44557 -0.43105 -0.33710 -0.33604 -0.33383 -0.33327 -0.32000 -0.29471
0.03191 0.03369 0.04540 0.07315 0.08326 0.11154 0.11702 0.11729
0.12294 0.13190 0.13341 0.13363 0.14898 0.15113 0.15949 0.16869
0.17264 0.27855 0.30204 0.31786 0.33730 0.33846
kpt# 33, nband= 38, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.88718 -2.34269 -2.34269 -2.32517 -0.94668 -0.94064 -0.50854 -0.44629
-0.44505 -0.43025 -0.33662 -0.33662 -0.33401 -0.33401 -0.32039 -0.29424
0.03365 0.03365 0.04589 0.07317 0.08389 0.11646 0.11646 0.11763
0.12397 0.12397 0.13392 0.13392 0.14867 0.15326 0.15326 0.16731
0.17728 0.27702 0.30010 0.31692 0.33451 0.33761
kpt# 34, nband= 38, wtk= 1.00000, kpt= -0.0833 0.0833 0.0833 (reduced coord)
-3.88718 -2.34268 -2.34268 -2.32519 -0.94659 -0.94074 -0.50837 -0.44684
-0.44502 -0.42963 -0.33716 -0.33716 -0.33342 -0.33342 -0.32020 -0.29488
0.03369 0.03369 0.04737 0.07376 0.08405 0.11584 0.11584 0.11810
0.12594 0.12594 0.13444 0.13444 0.14950 0.15538 0.15538 0.16170
0.17600 0.27362 0.30369 0.31694 0.33194 0.33975
kpt# 35, nband= 38, wtk= 1.00000, kpt= -0.1667 0.1667 0.1667 (reduced coord)
-3.88718 -2.34268 -2.34268 -2.32519 -0.94631 -0.94103 -0.50806 -0.44817
-0.44501 -0.42814 -0.33818 -0.33818 -0.33234 -0.33234 -0.31960 -0.29670
0.03343 0.03343 0.04966 0.07672 0.08449 0.11340 0.11340 0.11810
0.12494 0.12494 0.13801 0.13801 0.14951 0.15207 0.15575 0.15575
0.17943 0.26703 0.31067 0.31609 0.33321 0.33777
kpt# 36, nband= 38, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-3.88719 -2.34270 -2.34270 -2.32519 -0.94587 -0.94151 -0.50758 -0.44973
-0.44504 -0.42634 -0.33917 -0.33917 -0.33130 -0.33130 -0.31837 -0.29955
0.03132 0.03132 0.05403 0.08143 0.08385 0.11033 0.11033 0.11763
0.12249 0.12249 0.14192 0.14192 0.14268 0.14901 0.15478 0.15478
0.18446 0.26045 0.31353 0.31794 0.33433 0.34153
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.38905500E+02 6.35460000E+01 1.59994000E+01
ecut 1.00000000E+01 Hartree
etotal1 -3.2680422303E+02
fcart1 1.4976409531E-18 -1.6458657382E-18 6.6175460829E-03
-1.4976409531E-18 1.6458657382E-18 -6.6175460829E-03
6.2482670053E-32 6.2482670053E-32 -0.0000000000E+00
-3.7483066131E-31 -3.7483066131E-31 -1.2643980437E-31
6.2482670053E-32 6.2482670053E-32 -0.0000000000E+00
1.0489736128E-18 9.3307964064E-19 -4.8592381608E-03
-1.0489736127E-18 -9.3307964064E-19 4.8592381608E-03
- fftalg 512
getden1 0
getden2 -1
iatsph2 1 2 3 4 5 6 7
iscf1 17
iscf2 -2
istwfk2 1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0
ixc -1012
jdtset 1 2
kpt1 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
8.33333333E-02 2.50000000E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
8.33333333E-02 4.16666667E-01 8.33333333E-02
2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
4.16666667E-01 -4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 -2.50000000E-01 8.33333333E-02
4.16666667E-01 -2.50000000E-01 8.33333333E-02
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
8.33333333E-02 -8.33333333E-02 8.33333333E-02
2.50000000E-01 -8.33333333E-02 8.33333333E-02
4.16666667E-01 -8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
4.16666667E-01 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
4.16666667E-01 -4.16666667E-01 4.16666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.74566080E-02 2.74566080E-02 -2.74566080E-02
5.49132160E-02 5.49132160E-02 -5.49132160E-02
8.23698240E-02 8.23698240E-02 -8.23698240E-02
1.09826432E-01 1.09826432E-01 -1.09826432E-01
1.37283040E-01 1.37283040E-01 -1.37283040E-01
1.64739648E-01 1.64739648E-01 -1.64739648E-01
1.92196256E-01 1.92196256E-01 -1.92196256E-01
2.19652864E-01 2.19652864E-01 -2.19652864E-01
2.47109472E-01 2.47109472E-01 -2.47109472E-01
2.74566080E-01 2.74566080E-01 -2.74566080E-01
2.97109472E-01 2.47109472E-01 -2.47109472E-01
3.19652864E-01 2.19652864E-01 -2.19652864E-01
3.42196256E-01 1.92196256E-01 -1.92196256E-01
3.64739648E-01 1.64739648E-01 -1.64739648E-01
3.87283040E-01 1.37283040E-01 -1.37283040E-01
4.09826432E-01 1.09826432E-01 -1.09826432E-01
4.32369824E-01 8.23698240E-02 -8.23698240E-02
4.54913216E-01 5.49132160E-02 -5.49132160E-02
4.77456608E-01 2.74566080E-02 -2.74566080E-02
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.58333333E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
2.91666667E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.08333333E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
4.16666667E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
-8.33333333E-02 8.33333333E-02 8.33333333E-02
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 -4
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen1 4.32931273E+01
kptrlen2 3.00000000E+01
P mkmem1 7
P mkmem2 9
natom 7
natsph2 7
nband1 38
nband2 38
nbdbuf 4
ndtset 2
ngfft 40 40 40
ngfftdg 54 54 54
nkpt1 28
nkpt2 36
nline 3
nnsclo 3
nstep 100
nsym 16
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999988 1.999984
1.999979 1.999967 1.999852 1.999522 1.999420 1.998856
1.995094 1.981265 1.888889 0.001805 0.000173 0.000136
0.000039 0.000029
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999994 1.999994
1.999988 1.999852 1.999789 1.999040 1.994356 1.991671
1.987925 1.917263 0.060417 0.000106 0.000093 0.000050
0.000047 0.000040
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999994 1.999993
1.999984 1.999331 1.999197 1.998318 1.990616 1.981618
1.975873 1.824723 0.001999 0.000077 0.000070 0.000054
0.000053 0.000046
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999999 1.999974 1.999974 1.999968
1.999929 1.999929 1.999835 1.999835 1.999263 1.998655
1.998655 1.997503 1.989625 0.018755 0.000963 0.000252
0.000073 0.000032
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999996 1.999993
1.999992 1.999956 1.999817 1.999815 1.998720 1.995085
1.991670 1.968791 1.092049 0.000245 0.000125 0.000065
0.000040 0.000025
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999996 1.999994
1.999981 1.999740 1.999639 1.999324 1.992029 1.986377
1.982200 1.900088 0.016408 0.000082 0.000066 0.000060
0.000045 0.000044
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999999 1.999999 1.999997 1.999989 1.999980
1.999941 1.999918 1.999893 1.999718 1.999633 1.998352
1.998337 1.995289 1.957855 0.007694 0.000235 0.000199
0.000030 0.000026
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999997 1.999996
1.999992 1.999971 1.999937 1.999697 1.998669 1.988428
1.986883 1.967799 0.730440 0.000100 0.000085 0.000073
0.000031 0.000027
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999996 1.999995
1.999982 1.999888 1.999808 1.999085 1.994963 1.992027
1.986224 1.922590 0.066834 0.000096 0.000088 0.000058
0.000052 0.000034
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999996 1.999993
1.999991 1.999966 1.999950 1.999697 1.999614 1.995759
1.994153 1.992167 1.674951 0.000438 0.000157 0.000077
0.000026 0.000024
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999994 1.999988
1.999977 1.999916 1.999863 1.999565 1.999261 1.999083
1.998049 1.948179 1.872662 0.002973 0.000201 0.000094
0.000041 0.000027
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999998 1.999997
1.999991 1.999979 1.999976 1.999732 1.999439 1.995054
1.990551 1.985100 1.483612 0.000116 0.000098 0.000080
0.000025 0.000020
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999996 1.999996
1.999988 1.999966 1.999837 1.999730 1.998783 1.995726
1.994122 1.941251 1.026944 0.000254 0.000122 0.000066
0.000042 0.000032
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999994 1.999993
1.999987 1.999967 1.999952 1.999790 1.999511 1.995269
1.994426 1.991510 1.792422 0.000414 0.000142 0.000075
0.000027 0.000022
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999997 1.999997
1.999982 1.999968 1.999928 1.999768 1.998479 1.991026
1.985002 1.955293 0.680222 0.000104 0.000084 0.000072
0.000032 0.000025
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999997 1.999996
1.999972 1.999947 1.999661 1.999389 1.995246 1.992756
1.992145 1.846324 0.076629 0.000099 0.000069 0.000059
0.000056 0.000033
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999999 1.999997 1.999983 1.999975
1.999964 1.999885 1.999840 1.999812 1.999767 1.998443
1.996761 1.993127 1.979679 0.004370 0.000355 0.000192
0.000030 0.000025
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999995 1.999995
1.999984 1.999965 1.999830 1.999816 1.998305 1.995203
1.990887 1.974343 1.131935 0.000243 0.000129 0.000063
0.000035 0.000033
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999997 1.999995
1.999977 1.999773 1.999618 1.999456 1.992733 1.990207
1.981176 1.842800 0.017782 0.000085 0.000069 0.000059
0.000044 0.000043
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999994 1.999994
1.999975 1.999359 1.999359 1.998602 1.984757 1.980637
1.980637 1.910617 0.002222 0.000068 0.000066 0.000066
0.000049 0.000049
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999999 1.999999 1.999985 1.999985 1.999970
1.999951 1.999951 1.999649 1.999649 1.999624 1.999298
1.998733 1.998733 1.976138 0.068793 0.000362 0.000228
0.000076 0.000029
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999999 1.999999 1.999997 1.999995 1.999974
1.999955 1.999950 1.999887 1.999664 1.999436 1.999310
1.998100 1.995491 1.904383 0.017708 0.000358 0.000095
0.000035 0.000026
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999999 1.999998 1.999993
1.999983 1.999974 1.999926 1.999876 1.999631 1.994833
1.993669 1.993630 1.491906 0.000485 0.000194 0.000072
0.000027 0.000027
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999996 1.999992
1.999976 1.999909 1.999837 1.999657 1.999316 1.999044
1.998860 1.908146 1.879949 0.004617 0.000253 0.000064
0.000044 0.000035
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.999997
1.999979 1.999979 1.999975 1.999740 1.999720 1.993631
1.990132 1.984250 1.464459 0.000121 0.000098 0.000080
0.000025 0.000020
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999997 1.999997 1.999997
1.999987 1.999951 1.999887 1.999714 1.998644 1.996354
1.993973 1.924134 0.953930 0.000259 0.000124 0.000064
0.000038 0.000037
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999999 1.999998 1.999987 1.999987 1.999968
1.999959 1.999959 1.999939 1.999277 1.999118 1.999118
1.998749 1.998749 1.974206 0.154992 0.000766 0.000082
0.000077 0.000030
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999999 1.999998 1.999998 1.999996 1.999976
1.999973 1.999955 1.999903 1.999724 1.999429 1.999339
1.998127 1.996162 1.889757 0.024766 0.000497 0.000068
0.000039 0.000030
occopt 3
pawecutdg 1.80000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 2
pawprtdos1 0
pawprtdos2 2
pawprtvol 3
prtdos1 0
prtdos2 3
prtdosm1 0
prtdosm2 2
rprim 3.6077606084E+00 3.6077606084E+00 -1.2478046912E+01
-3.6077606084E+00 3.6077606084E+00 1.2478046912E+01
3.6077606084E+00 -3.6077606084E+00 1.2478046912E+01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 139
strten1 3.9718799155E-03 3.9718799155E-03 4.0590345189E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
tolwfr 1.00000000E-06
typat 1 1 2 3 3 3 3
useylm 1
wtk1 0.03704 0.03704 0.01852 0.00926 0.07407 0.07407
0.03704 0.03704 0.03704 0.03704 0.03704 0.03704
0.07407 0.03704 0.07407 0.03704 0.01852 0.03704
0.03704 0.00926 0.00926 0.03704 0.03704 0.03704
0.01852 0.03704 0.00926 0.01852
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst -2.3602959038E-17 2.3602959038E-17 4.7702838940E+00
1.9091446880E+00 1.9091446880E+00 1.8328141394E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9091446880E+00 0.0000000000E+00
1.9091446880E+00 0.0000000000E+00 0.0000000000E+00
2.5394965475E-17 -2.5394965475E-17 2.4522239451E+00
1.9091446880E+00 1.9091446880E+00 4.1508740883E+00
xcart -4.4603128507E-17 4.4603128507E-17 9.0145301357E+00
3.6077606084E+00 3.6077606084E+00 3.4635167760E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6077606084E+00 0.0000000000E+00
3.6077606084E+00 0.0000000000E+00 0.0000000000E+00
4.7989529902E-17 -4.7989529902E-17 4.6340316728E+00
3.6077606084E+00 3.6077606084E+00 7.8440152390E+00
xred 0.0000000000E+00 3.6121558925E-01 3.6121558925E-01
1.0000000000E+00 6.3878441075E-01 6.3878441075E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 1.8568737983E-01 1.8568737983E-01
1.0000000000E+00 8.1431262017E-01 8.1431262017E-01
znucl 57.00000 29.00000 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] 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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 71.0 wall= 72.4
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 285.8 wall= 288.6
Reference in New Issue View Git Blame Copy Permalink