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.Version 7.9.0 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.4 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 6 Oct 2014.
- ( at 17h34 )
- input file -> t90.in
- output file -> t90.out
- root for input files -> t90i
- root for output files -> t90o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1
P mgfft = 10 mkmem = 8 mpssoang= 2 mpw = 55
mqgrid = 3001 natom = 1 nfft = 1000 nkpt = 8
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
================================================================================
P This job should need less than 1.617 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.056 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.934 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 4 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 5 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = -3 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.926 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 6 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
lmnmax = 1 lnmax = 1 mband = 8 mffmem = 1
P mgfft = 10 mkmem = 64 mpssoang= 2 mpw = 55
mqgrid = 3001 natom = 1 nfft = 1000 nkpt = 64
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
================================================================================
P This job should need less than 2.086 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 7 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7 (RF).
intxc = 0 iscf = -2 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.926 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 8 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8 (RF).
intxc = 0 iscf = -2 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.975 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 9 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9 (RF).
intxc = 0 iscf = -2 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.975 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 10 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10 (RF).
intxc = 0 iscf = -3 xclevel = 1 lmnmax = 1
lnmax = 1 mband = 8 mffmem = 1 mgfft = 10
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 2
mpw = 55 mqgrid = 3001 natom = 1 nfft = 1000
nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7
================================================================================
P This job should need less than 2.926 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.3840956994E+00 6.3840956994E+00 6.3840956994E+00 Bohr
amu 6.94100000E+00
ecut 4.00000000E+00 Hartree
- fftalg 112
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 6
getwfk8 6
getwfk9 6
getwfk10 6
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 2
get1den8 3
get1den9 4
get1den10 5
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 -3
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 3 0 0 0 0 9
istwfk2 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk8 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk9 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk10 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptopt10 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.21151562E+01
P mkmem1 8
P mkmem2 64
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 64
P mkmem8 64
P mkmem9 64
P mkmem10 64
P mkqmem1 8
P mkqmem2 64
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 64
P mkqmem8 64
P mkqmem9 64
P mkqmem10 64
P mk1mem1 8
P mk1mem2 64
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 64
P mk1mem8 64
P mk1mem9 64
P mk1mem10 64
natom 1
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nband8 8
nband9 8
nband10 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
nbdbuf10 2
ndtset 10
ngfft 10 10 10
nkpt1 8
nkpt2 64
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 64
nkpt8 64
nkpt9 64
nkpt10 64
nline1 4
nline2 4
nline3 4
nline4 4
nline5 4
nline6 1
nline7 1
nline8 1
nline9 1
nline10 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 0
nqpt7 1
nqpt8 1
nqpt9 1
nqpt10 1
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 1
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nsym 48
ntypat 1
occ1 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ4 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ5 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ6 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ10 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 0
optdriver7 1
optdriver8 1
optdriver9 1
optdriver10 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 1
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 1
prtwf7 0
prtwf8 0
prtwf9 0
prtwf10 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 2
rfelfd6 0
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 0
rfphon6 0
rfphon7 1
rfphon8 1
rfphon9 1
rfphon10 0
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-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
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -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
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 1.00000000E-14
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1
wtk1 0.01563 0.18750 0.09375 0.37500 0.03125 0.09375
0.18750 0.01563
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
znucl 3.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
================================================================================
== DATASET 1 ==================================================================
- nproc = 1
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
-1.77437869E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 8 bands with npw= 28 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 24 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 19 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 49.234 49.131
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.28801438937198 -2.880E-01 6.758E-03 1.052E-03
ETOT 2 -0.28802235297027 -7.964E-06 1.681E-05 4.737E-05
ETOT 3 -0.28802236614574 -1.318E-08 4.011E-06 3.772E-07
ETOT 4 -0.28802236639056 -2.448E-10 4.327E-08 1.409E-08
ETOT 5 -0.28802236640003 -9.474E-12 3.743E-09 1.896E-10
ETOT 6 -0.28802236640019 -1.555E-13 4.687E-11 3.334E-13
ETOT 7 -0.28802236640019 -3.997E-15 3.808E-12 1.818E-15
ETOT 8 -0.28802236640019 -9.437E-16 4.895E-14 4.599E-18
ETOT 9 -0.28802236640019 -1.332E-15 9.564E-15 2.600E-21
At SCF step 9 max residual= 9.56E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82745710E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82745710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82745710E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.0527E-16; max= 9.5643E-15
0.0000 0.0000 0.0000 1 2.52005E-15 kpt; spin; max resid(k); each band:
2.21E-16 2.49E-16 2.48E-16 2.48E-16 1.35E-15 2.25E-15 2.52E-15 8.49E-16
0.2500 0.0000 0.0000 1 8.15032E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.5000 0.0000 0.0000 1 9.56435E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
0.2500 0.2500 0.0000 1 2.32784E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.2500 0.2500 0.2500 1 5.13600E-15 kpt; spin; max resid(k); each band:
1.33E-16 1.33E-16 1.33E-16 9.18E-16 4.63E-17 4.63E-17 4.63E-17 5.14E-15
-0.2500 0.2500 0.2500 1 1.44361E-15 kpt; spin; max resid(k); each band:
2.99E-16 9.79E-17 9.79E-17 3.05E-16 1.90E-16 1.44E-15 2.43E-16 3.40E-16
0.5000 0.5000 0.2500 1 2.40847E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.5000 0.5000 0.5000 1 7.45941E-16 kpt; spin; max resid(k); each band:
2.04E-17 2.39E-17 6.81E-17 5.87E-17 5.87E-17 7.46E-16 1.34E-16 1.16E-16
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.384095699400 6.384095699400 6.384095699400 bohr
= 3.378317941580 3.378317941580 3.378317941580 angstroms
prteigrs : about to open file t90o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.03492 Average Vxc (hartree)= -0.24781
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09775 0.58812 0.58812 0.58812 0.77020 0.77020 0.77020 0.80843
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.18750, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 2
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.09375, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.37500, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 4
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 8, wtk= 0.03125, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.16370 0.16370 0.16370 0.35660 0.95021 0.95021 0.95021 1.11298
occupation numbers for kpt# 5
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 8, wtk= 0.09375, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00733 0.35795 0.35795 0.45340 0.51457 0.82912 0.82912 0.83182
occupation numbers for kpt# 6
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 8, wtk= 0.18750, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 7
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.24472 0.24472 0.24472 0.33250 0.33250 0.54286 1.15302 1.15302
occupation numbers for kpt# 8
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
, Maximum= 8.4201E-03 at reduced coord. 0.3000 0.5000 0.8000
,Next maximum= 8.4201E-03 at reduced coord. 0.5000 0.3000 0.8000
, Minimum= 8.2529E-04 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.0602E-03 at reduced coord. 0.1000 0.0000 0.0000
, Integrated= 1.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.48770038384981E-01
Hartree energy = 5.46820897888840E-04
XC energy = -2.24857317101669E-01
Ewald energy = -2.85023409803438E-01
PspCore energy = -1.36388622331628E-02
Loc. psp. energy= 3.69458456121570E-02
NL psp energy= 4.94449339439298E-02
>>>>> Internal E= -2.87811950299313E-01
-kT*entropy = -2.10416100879626E-04
>>>>>>>>> Etotal= -2.88022366400193E-01
Other information on the energy :
Total energy(eV)= -7.83748717238122E+00 ; Band energy (Ha)= -1.0284714992E-02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82745710E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82745710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82745710E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.3766E-01 GPa]
- sigma(1 1)= -5.37656351E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.37656351E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.37656351E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 13 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 7 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 9 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 10 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 11 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 7 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 9 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 10 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 11 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 13 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.81390762693676E-04 -1.721E+00 1.844E-02 2.181E-01
ETOT 2 1.14708946900438E-05 -1.699E-04 4.991E-06 7.965E-03
ETOT 3 5.19651958727496E-07 -1.095E-05 6.155E-08 1.318E-04
ETOT 4 1.75336786797931E-07 -3.443E-07 1.652E-09 1.146E-06
ETOT 5 1.72459185529550E-07 -2.878E-09 1.235E-11 3.126E-09
At SCF step 5 vres2 = 3.13E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 1.2349E-11
0.0000 0.0000 0.0000 1 4.25267E-12 kpt; spin; max resid(k); each band:
1.82E-12 4.25E-12 3.89E-12 2.08E-12 1.50E-12 2.21E-12-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.36021E-12 kpt; spin; max resid(k); each band:
3.13E-13 5.36E-12 5.74E-13 9.57E-14 1.97E-13 6.01E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 4.38133E-12 kpt; spin; max resid(k); each band:
1.31E-13 2.25E-12 1.15E-13 6.98E-14 4.38E-12 1.48E-13-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 7.33992E-12 kpt; spin; max resid(k); each band:
2.82E-12 7.34E-12 3.82E-12 2.78E-13 7.73E-13 4.51E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 1.23489E-11 kpt; spin; max resid(k); each band:
3.59E-12 5.33E-12 2.35E-12 1.23E-11 1.80E-12 1.63E-12-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 7.30892E-12 kpt; spin; max resid(k); each band:
2.52E-12 3.48E-12 7.31E-12 2.75E-13 2.37E-12 4.16E-12-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 8.76607E-12 kpt; spin; max resid(k); each band:
8.77E-12 4.41E-13 1.25E-13 5.56E-14 3.69E-12 1.14E-13-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 7.27736E-12 kpt; spin; max resid(k); each band:
7.28E-12 2.60E-12 1.57E-13 2.64E-12 8.92E-14 5.27E-12-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 7.06609E-12 kpt; spin; max resid(k); each band:
1.96E-12 7.07E-12 2.43E-12 1.44E-12 1.86E-12 1.95E-12-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.20777E-12 kpt; spin; max resid(k); each band:
2.66E-12 1.74E-12 7.58E-13 3.21E-12 1.30E-13 1.88E-12-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 4.89835E-12 kpt; spin; max resid(k); each band:
7.13E-14 1.90E-12 3.73E-12 4.90E-12 2.74E-13 6.74E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 5.38418E-12 kpt; spin; max resid(k); each band:
2.50E-12 1.81E-12 2.29E-12 2.88E-12 9.06E-14 5.38E-12-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.22938E-12 kpt; spin; max resid(k); each band:
2.23E-12 2.12E-12 5.23E-12 9.04E-13 8.13E-13 4.05E-14-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.13312646E+00 eigvalue= -4.80100270E-03 local= -4.48825222E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429663E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08175977E-01 enl0= 3.43284289E-01 enl1= -5.46888674E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.72140865E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.1724591855E-06 Ha. Also 2DEtotal= 0.469285309763E-05 eV
(2DErelax= -1.7214086514E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : 4.4160192340E-07 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 13 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 6 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 9 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 10 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 11 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 6 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 9 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 10 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 11 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 13 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.81390760775592E-04 -1.721E+00 1.028E-01 2.181E-01
ETOT 2 1.14708924433340E-05 -1.699E-04 8.406E-04 7.965E-03
ETOT 3 5.19649678266954E-07 -1.095E-05 8.094E-06 1.318E-04
ETOT 4 1.75334511666458E-07 -3.443E-07 2.308E-07 1.146E-06
ETOT 5 1.72456908621721E-07 -2.878E-09 2.937E-09 3.126E-09
At SCF step 5 vres2 = 3.13E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 2.9366E-09
0.0000 0.0000 0.0000 1 5.72608E-12 kpt; spin; max resid(k); each band:
1.82E-12 4.39E-12 2.09E-13 5.73E-12 1.70E-12 2.52E-12-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 7.33992E-12 kpt; spin; max resid(k); each band:
2.82E-12 7.34E-12 3.82E-12 2.78E-13 7.73E-13 4.51E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 8.76607E-12 kpt; spin; max resid(k); each band:
8.77E-12 4.41E-13 1.25E-13 5.56E-14 3.69E-12 1.14E-13-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.36021E-12 kpt; spin; max resid(k); each band:
3.13E-13 5.36E-12 5.74E-13 9.57E-14 1.97E-13 6.01E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 1.23489E-11 kpt; spin; max resid(k); each band:
3.59E-12 5.33E-12 2.35E-12 1.23E-11 1.80E-12 1.63E-12-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 4.38133E-12 kpt; spin; max resid(k); each band:
1.31E-13 2.25E-12 1.15E-13 6.98E-14 4.38E-12 1.48E-13-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 7.30892E-12 kpt; spin; max resid(k); each band:
2.52E-12 3.48E-12 7.31E-12 2.75E-13 2.37E-12 4.16E-12-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 7.27736E-12 kpt; spin; max resid(k); each band:
7.28E-12 2.60E-12 1.57E-13 2.64E-12 8.92E-14 5.27E-12-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 5.43440E-12 kpt; spin; max resid(k); each band:
4.32E-12 2.21E-12 5.43E-12 1.44E-12 5.35E-12 3.91E-12-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 2.93657E-09 kpt; spin; max resid(k); each band:
2.66E-12 7.58E-13 1.74E-12 3.21E-12 1.30E-13 2.94E-09-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 4.89835E-12 kpt; spin; max resid(k); each band:
7.13E-14 1.90E-12 3.73E-12 4.90E-12 2.74E-13 6.74E-14-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.38418E-12 kpt; spin; max resid(k); each band:
2.50E-12 1.81E-12 2.29E-12 2.88E-12 9.06E-14 5.38E-12-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.34834E-12 kpt; spin; max resid(k); each band:
2.73E-12 4.35E-12 2.73E-12 8.25E-13 4.37E-13 1.80E-14-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.13312646E+00 eigvalue= -4.80100270E-03 local= -4.48825222E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429664E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08175977E-01 enl0= 3.43284289E-01 enl1= -5.46888674E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.72140865E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.1724569086E-06 Ha. Also 2DEtotal= 0.469279113981E-05 eV
(2DErelax= -1.7214086514E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : 4.4159962385E-07 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 13 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 4 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 7 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 8 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 9 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 11 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 4 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 7 44
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 8 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 9 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 11 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 12 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 13 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 13 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.81390686783987E-04 -1.721E+00 1.028E-01 2.181E-01
ETOT 2 1.14708191436205E-05 -1.699E-04 8.406E-04 7.965E-03
ETOT 3 5.19576432732316E-07 -1.095E-05 8.094E-06 1.318E-04
ETOT 4 1.75261267908178E-07 -3.443E-07 2.308E-07 1.146E-06
ETOT 5 1.72383666639797E-07 -2.878E-09 2.937E-09 3.126E-09
At SCF step 5 vres2 = 3.13E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 2.9366E-09
0.0000 0.0000 0.0000 1 4.25272E-12 kpt; spin; max resid(k); each band:
1.82E-12 2.08E-12 3.89E-12 4.25E-12 2.19E-12 1.46E-12-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 7.33992E-12 kpt; spin; max resid(k); each band:
2.82E-12 7.34E-12 3.82E-12 2.78E-13 7.73E-13 4.51E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 8.76607E-12 kpt; spin; max resid(k); each band:
8.77E-12 4.41E-13 1.25E-13 5.56E-14 3.69E-12 1.14E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 7.27736E-12 kpt; spin; max resid(k); each band:
7.28E-12 2.60E-12 1.57E-13 2.64E-12 8.92E-14 5.27E-12-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.36021E-12 kpt; spin; max resid(k); each band:
3.13E-13 5.36E-12 5.74E-13 9.57E-14 1.97E-13 6.01E-13-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 1.23489E-11 kpt; spin; max resid(k); each band:
3.59E-12 5.33E-12 2.35E-12 1.23E-11 1.80E-12 1.63E-12-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 7.06682E-12 kpt; spin; max resid(k); each band:
2.43E-12 7.07E-12 1.96E-12 1.44E-12 1.94E-12 1.95E-12-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 2.93657E-09 kpt; spin; max resid(k); each band:
2.66E-12 7.58E-13 1.74E-12 3.21E-12 1.30E-13 2.94E-09-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.38418E-12 kpt; spin; max resid(k); each band:
2.50E-12 1.81E-12 2.29E-12 2.88E-12 9.06E-14 5.38E-12-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 4.38133E-12 kpt; spin; max resid(k); each band:
1.31E-13 2.25E-12 1.15E-13 6.98E-14 4.38E-12 1.48E-13-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 7.30892E-12 kpt; spin; max resid(k); each band:
2.52E-12 3.48E-12 7.31E-12 2.75E-13 2.37E-12 4.16E-12-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 4.89835E-12 kpt; spin; max resid(k); each band:
7.13E-14 1.90E-12 3.73E-12 4.90E-12 2.74E-13 6.74E-14-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.22868E-12 kpt; spin; max resid(k); each band:
5.23E-12 2.12E-12 2.23E-12 9.21E-13 4.68E-13 3.13E-14-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.13312646E+00 eigvalue= -4.80100270E-03 local= -4.48825222E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429663E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08175977E-01 enl0= 3.43284289E-01 enl1= -5.46888674E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.72140865E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.1723836666E-06 Ha. Also 2DEtotal= 0.469079812413E-05 eV
(2DErelax= -1.7214086515E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : 4.4152642183E-07 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000004416 0.0000000000
1 1 2 1 -0.0000001472 0.0000000000
1 1 3 1 -0.0000001472 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 -0.0000001472 0.0000000000
2 1 2 1 0.0000004416 0.0000000000
2 1 3 1 -0.0000001472 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 -0.0000001472 0.0000000000
3 1 2 1 -0.0000001472 0.0000000000
3 1 3 1 0.0000004415 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000144 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0000000144 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000144 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
1.068449E-06 1.068549E-06 1.068559E-06
Phonon frequencies in cm-1 :
- 2.344975E-01 2.345194E-01 2.345215E-01
================================================================================
== DATASET 3 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.82474
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 18 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 20 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 22 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 23 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 24 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 25 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 30 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 31 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 33 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 34 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 38 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 20 44
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 24 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 29 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 30 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 31 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 35 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 36 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 38 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 40 55
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 40 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 40.490116237489 3.695E+01 7.851E-02 6.565E+03
ETOT 2 64.178737163485 2.369E+01 1.430E-02 1.036E+04
ETOT 3 -0.59677190144311 -6.478E+01 3.272E-03 1.611E-02
ETOT 4 -0.59692500780824 -1.531E-04 8.745E-05 3.592E-04
ETOT 5 -0.59693020380919 -5.196E-06 2.359E-07 5.233E-06
ETOT 6 -0.59693025788172 -5.407E-08 1.492E-08 9.459E-08
ETOT 7 -0.59693025635776 1.524E-09 3.918E-11 3.260E-07
ETOT 8 -0.59693025845223 -2.094E-09 3.200E-12 7.788E-11
At SCF step 8 vres2 = 7.79E-11 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -5.0000E-02; max= 3.2000E-12
0.0000 0.0000 0.0000 1 1.04266E-14 kpt; spin; max resid(k); each band:
5.25E-16 1.04E-14 1.75E-16 1.16E-16 1.04E-14 8.45E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.32329E-14 kpt; spin; max resid(k); each band:
1.03E-15 8.37E-16 2.60E-16 2.18E-14 5.32E-14 8.07E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 4.94664E-14 kpt; spin; max resid(k); each band:
1.14E-14 3.84E-16 1.11E-16 4.95E-14 1.11E-16 4.19E-15-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.77848E-14 kpt; spin; max resid(k); each band:
6.10E-17 9.59E-16 2.64E-16 2.11E-14 3.78E-14 7.46E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 2.00597E-15 kpt; spin; max resid(k); each band:
2.69E-17 5.94E-16 2.98E-16 3.52E-16 1.21E-15 2.01E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.90576E-14 kpt; spin; max resid(k); each band:
7.58E-17 9.96E-16 1.15E-15 9.36E-17 8.32E-15 3.91E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 3.58290E-14 kpt; spin; max resid(k); each band:
4.51E-16 1.21E-15 1.14E-15 1.25E-16 8.32E-15 3.58E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 1.82114E-15 kpt; spin; max resid(k); each band:
2.06E-17 6.06E-16 2.39E-16 3.35E-16 1.19E-15 1.82E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 1.10893E-14 kpt; spin; max resid(k); each band:
6.16E-16 5.44E-17 7.72E-17 1.05E-16 1.34E-15 1.11E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 1.77974E-15 kpt; spin; max resid(k); each band:
1.04E-16 5.61E-16 1.08E-15 6.95E-17 1.57E-15 1.78E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 1.29088E-14 kpt; spin; max resid(k); each band:
4.49E-16 5.34E-17 1.29E-14 8.87E-17 1.34E-15 1.11E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 1.85411E-15 kpt; spin; max resid(k); each band:
5.63E-16 8.18E-16 1.06E-15 1.62E-16 1.65E-15 1.85E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 2.10853E-15 kpt; spin; max resid(k); each band:
6.82E-16 6.18E-16 3.01E-16 3.74E-16 1.26E-15 2.11E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 2.40597E-15 kpt; spin; max resid(k); each band:
6.22E-16 5.93E-16 2.43E-16 3.93E-16 1.39E-15 2.41E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 3.91772E-14 kpt; spin; max resid(k); each band:
1.29E-15 7.12E-16 1.32E-15 1.64E-16 6.27E-15 3.92E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.69982E-14 kpt; spin; max resid(k); each band:
5.45E-16 8.16E-16 1.29E-15 1.94E-16 6.33E-15 3.70E-14-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 8.03796E-15 kpt; spin; max resid(k); each band:
3.08E-17 7.06E-17 1.14E-16 2.32E-16 8.07E-16 8.04E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 3.36731E-15 kpt; spin; max resid(k); each band:
4.48E-16 7.58E-16 5.88E-16 3.37E-15-2.00E+00-2.00E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 8.59024E-15 kpt; spin; max resid(k); each band:
2.73E-17 8.57E-17 1.46E-16 3.56E-16 8.80E-16 8.59E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.61486E-14 kpt; spin; max resid(k); each band:
1.50E-17 8.19E-15 1.21E-15 1.98E-14 1.17E-15 3.61E-14-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.45731E-15 kpt; spin; max resid(k); each band:
2.90E-16 3.01E-16 1.83E-15 5.36E-16 1.16E-15 2.46E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.64670E-15 kpt; spin; max resid(k); each band:
3.79E-16 3.94E-16 1.70E-15 6.11E-16 1.31E-15 2.65E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.46397E-14 kpt; spin; max resid(k); each band:
2.63E-17 1.35E-15 1.46E-14 1.14E-15 1.40E-15 2.42E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 1.24864E-14 kpt; spin; max resid(k); each band:
2.69E-17 6.20E-16 1.25E-14 1.14E-15 1.44E-15 2.36E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.78330E-14 kpt; spin; max resid(k); each band:
3.84E-16 6.39E-16 2.34E-14 3.21E-16 3.78E-14 6.51E-16-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 1.34540E-13 kpt; spin; max resid(k); each band:
5.52E-16 3.10E-16 6.85E-16 4.60E-16 4.81E-16 1.35E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 4.96316E-14 kpt; spin; max resid(k); each band:
1.27E-15 1.86E-16 6.05E-17 4.39E-16 1.20E-15 4.96E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 3.20002E-12 kpt; spin; max resid(k); each band:
3.49E-16 1.85E-16 4.39E-16 3.35E-16 5.25E-16 3.20E-12-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.63000E-14 kpt; spin; max resid(k); each band:
4.18E-17 5.46E-16 2.45E-15 3.96E-17 3.63E-14 1.16E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.79077E-15 kpt; spin; max resid(k); each band:
8.01E-17 6.62E-16 6.75E-16 2.79E-15 1.65E-16 9.36E-16-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.31285E-14 kpt; spin; max resid(k); each band:
3.70E-17 3.62E-17 7.64E-16 1.09E-16 5.31E-14 1.08E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 3.34944E-15 kpt; spin; max resid(k); each band:
9.18E-17 6.07E-16 7.28E-16 3.35E-15 1.99E-16 9.42E-16-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.77554E-15 kpt; spin; max resid(k); each band:
3.71E-16 2.08E-16 6.71E-16 6.89E-16 1.30E-15 2.78E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 1.19222E-14 kpt; spin; max resid(k); each band:
3.83E-16 2.03E-15 1.19E-14 1.02E-15 1.33E-15 2.18E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.07680E-14 kpt; spin; max resid(k); each band:
4.20E-16 2.38E-15 1.08E-14 1.02E-15 1.33E-15 2.06E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.58938E-15 kpt; spin; max resid(k); each band:
3.07E-16 1.10E-16 1.10E-15 6.06E-16 1.08E-15 2.59E-15-1.00E-01-1.00E-01
0.0000 -0.2500 -0.2500 1 7.47600E-15 kpt; spin; max resid(k); each band:
6.33E-16 1.90E-16 1.31E-16 5.32E-16 7.61E-16 7.48E-15-1.00E-01-1.00E-01
0.2500 -0.2500 -0.2500 1 1.35530E-14 kpt; spin; max resid(k); each band:
1.62E-15 7.44E-15 1.01E-15 1.36E-14 1.25E-15 1.82E-15-1.00E-01-1.00E-01
0.5000 -0.2500 -0.2500 1 7.02430E-15 kpt; spin; max resid(k); each band:
3.81E-17 1.75E-16 1.11E-16 3.16E-16 7.27E-16 7.02E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 4.59867E-15 kpt; spin; max resid(k); each band:
3.10E-16 6.30E-16 2.14E-16 4.60E-15-2.00E+00-2.00E+00-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.22041853E+00 eigvalue= -2.07153955E-03 local= -5.40867644E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.95806460E-01 Hartree= 2.70872907E+00 xc= -1.43506074E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.75737971E+00 enl0= 4.25294165E-01 enl1= -7.27183680E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.13382171E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.81598492E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18645552E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.5969302585E+00 Ha. Also 2DEtotal= -0.162432984004E+02 eV
(2DErelax= -4.1338217074E+00 Ha. 2DEnonrelax= 3.5368914489E+00 Ha)
( non-var. 2DEtotal : -5.9693017881E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 24 44
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 27 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 37 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 40 49
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 41 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 43 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 45 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 46 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 47 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 48 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 49 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 50 49
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.7918759882956 -3.666E+00 9.004E-02 4.147E-01
ETOT 2 -1.7946540538791 -2.778E-03 2.357E-05 3.083E-02
ETOT 3 -1.7950306148035 -3.766E-04 4.462E-06 8.465E-04
ETOT 4 -1.7950439439341 -1.333E-05 8.621E-09 1.278E-05
ETOT 5 -1.7950440752241 -1.313E-07 4.530E-10 1.298E-07
ETOT 6 -1.7950440725932 2.631E-09 6.711E-12 5.316E-07
ETOT 7 -1.7950440760011 -3.408E-09 7.636E-13 1.488E-09
At SCF step 7 vres2 = 1.49E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -4.0625E-02; max= 7.6361E-13
0.0000 0.0000 0.0000 1 1.94812E-14 kpt; spin; max resid(k); each band:
7.77E-16 6.30E-16 4.30E-16 3.35E-16 1.95E-14 1.64E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 9.71612E-14 kpt; spin; max resid(k); each band:
2.01E-15 7.95E-14 4.08E-16 6.91E-14 9.72E-14 1.35E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 1.37210E-14 kpt; spin; max resid(k); each band:
1.37E-14 7.64E-16 5.45E-16 4.07E-15 7.34E-16 8.01E-15-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 1.01901E-13 kpt; spin; max resid(k); each band:
1.91E-15 8.14E-14 4.31E-16 7.13E-14 1.02E-13 1.41E-14-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 4.21051E-15 kpt; spin; max resid(k); each band:
2.50E-15 1.03E-15 8.65E-16 8.13E-16 2.37E-15 4.21E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 6.81967E-14 kpt; spin; max resid(k); each band:
2.58E-15 3.09E-14 2.30E-15 1.12E-16 9.98E-15 6.82E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.78917E-14 kpt; spin; max resid(k); each band:
2.68E-15 3.37E-14 2.37E-15 1.09E-16 9.91E-15 6.79E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.45439E-15 kpt; spin; max resid(k); each band:
2.57E-15 1.09E-15 8.43E-16 7.99E-16 2.35E-15 4.45E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.37265E-14 kpt; spin; max resid(k); each band:
2.12E-15 1.18E-16 2.37E-14 2.86E-16 2.47E-15 1.95E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 5.67739E-15 kpt; spin; max resid(k); each band:
1.27E-16 1.85E-15 2.08E-15 1.04E-16 2.59E-15 5.68E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 2.34691E-14 kpt; spin; max resid(k); each band:
2.07E-15 1.19E-16 2.35E-14 2.72E-16 2.47E-15 1.95E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 7.40104E-15 kpt; spin; max resid(k); each band:
2.41E-15 1.01E-15 1.95E-15 4.65E-16 2.73E-15 7.40E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.64208E-15 kpt; spin; max resid(k); each band:
1.18E-16 1.21E-15 7.82E-16 1.10E-15 2.64E-15 3.64E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.58991E-15 kpt; spin; max resid(k); each band:
1.20E-16 1.14E-15 7.50E-16 1.07E-15 2.70E-15 3.59E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 6.44191E-14 kpt; spin; max resid(k); each band:
1.32E-15 1.51E-15 2.06E-15 7.24E-16 1.81E-14 6.44E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 6.42331E-14 kpt; spin; max resid(k); each band:
1.34E-15 1.62E-15 2.13E-15 7.20E-16 1.85E-14 6.42E-14-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.40964E-15 kpt; spin; max resid(k); each band:
1.54E-16 1.13E-15 6.82E-16 8.61E-16 2.70E-15 3.41E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 6.30948E-14 kpt; spin; max resid(k); each band:
2.76E-15 2.38E-15 1.95E-15 5.23E-16 1.67E-14 6.31E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.29745E-14 kpt; spin; max resid(k); each band:
2.77E-15 2.53E-15 2.02E-15 5.18E-16 1.70E-14 6.30E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 3.50395E-15 kpt; spin; max resid(k); each band:
1.53E-16 1.20E-15 7.12E-16 8.89E-16 2.64E-15 3.50E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 1.29155E-14 kpt; spin; max resid(k); each band:
6.98E-17 4.17E-17 2.00E-16 6.59E-16 1.85E-15 1.29E-14-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 6.95262E-15 kpt; spin; max resid(k); each band:
7.19E-16 1.24E-15 6.09E-16 6.95E-15-2.00E+00-2.00E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 1.26159E-14 kpt; spin; max resid(k); each band:
7.01E-17 4.04E-17 2.01E-16 6.62E-16 1.74E-15 1.26E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.35689E-14 kpt; spin; max resid(k); each band:
2.39E-15 2.29E-14 1.37E-15 3.36E-14 2.10E-15 2.61E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 3.64043E-15 kpt; spin; max resid(k); each band:
1.09E-15 1.48E-15 3.21E-15 1.31E-15 2.77E-15 3.64E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 3.41833E-15 kpt; spin; max resid(k); each band:
1.07E-15 1.55E-15 3.42E-15 1.39E-15 2.58E-15 3.36E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.22980E-14 kpt; spin; max resid(k); each band:
8.01E-17 4.15E-15 2.23E-14 2.04E-15 2.82E-15 3.74E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.38381E-14 kpt; spin; max resid(k); each band:
8.07E-17 4.38E-15 2.38E-14 2.08E-15 3.01E-15 4.02E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 6.43000E-14 kpt; spin; max resid(k); each band:
1.12E-15 1.26E-15 4.65E-14 9.28E-16 6.43E-14 1.10E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 7.63608E-13 kpt; spin; max resid(k); each band:
1.28E-16 3.24E-16 4.55E-16 3.74E-16 1.10E-15 7.64E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 7.34240E-14 kpt; spin; max resid(k); each band:
1.41E-15 4.01E-16 6.21E-17 4.12E-16 1.41E-15 7.34E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 7.29280E-13 kpt; spin; max resid(k); each band:
1.30E-16 3.42E-16 4.57E-16 4.47E-16 1.16E-15 7.29E-13-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.37223E-14 kpt; spin; max resid(k); each band:
7.52E-17 1.18E-16 2.37E-14 1.80E-16 2.47E-15 1.93E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 7.17592E-15 kpt; spin; max resid(k); each band:
1.24E-16 1.21E-15 2.04E-15 4.01E-16 2.75E-15 7.18E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 2.38221E-14 kpt; spin; max resid(k); each band:
7.51E-17 1.17E-16 2.38E-14 1.89E-16 2.47E-15 1.94E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 5.20765E-15 kpt; spin; max resid(k); each band:
2.77E-15 1.95E-15 1.98E-15 6.85E-17 2.52E-15 5.21E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 6.44569E-15 kpt; spin; max resid(k); each band:
1.38E-15 2.10E-15 2.88E-15 9.88E-16 2.70E-15 6.45E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 6.02708E-15 kpt; spin; max resid(k); each band:
1.40E-15 2.03E-15 3.22E-15 1.06E-15 2.49E-15 6.03E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.52341E-14 kpt; spin; max resid(k); each band:
1.41E-16 2.47E-15 2.52E-14 1.79E-15 1.65E-15 5.13E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.60161E-14 kpt; spin; max resid(k); each band:
1.40E-16 2.62E-15 2.60E-14 1.82E-15 1.85E-15 5.48E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 7.00143E-14 kpt; spin; max resid(k); each band:
1.69E-17 1.17E-15 7.18E-15 1.34E-16 7.00E-14 2.57E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.10763E-15 kpt; spin; max resid(k); each band:
1.72E-15 2.11E-15 1.89E-15 1.72E-16 3.43E-16 1.83E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 9.27174E-14 kpt; spin; max resid(k); each band:
1.10E-16 3.11E-15 2.16E-15 3.54E-16 9.27E-14 1.89E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.20801E-15 kpt; spin; max resid(k); each band:
1.71E-15 2.21E-15 1.93E-15 1.73E-16 3.56E-16 1.93E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 3.55454E-15 kpt; spin; max resid(k); each band:
1.95E-15 1.13E-15 3.04E-15 1.13E-15 2.49E-15 3.55E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 2.18762E-14 kpt; spin; max resid(k); each band:
1.05E-16 3.26E-15 2.19E-14 2.03E-15 3.00E-15 3.65E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 2.36312E-14 kpt; spin; max resid(k); each band:
1.06E-16 3.45E-15 2.36E-14 2.07E-15 3.20E-15 3.93E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 3.84368E-15 kpt; spin; max resid(k); each band:
1.99E-15 1.08E-15 2.92E-15 1.06E-15 2.68E-15 3.84E-15-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 4.19588E-15 kpt; spin; max resid(k); each band:
1.17E-16 1.11E-15 7.37E-16 6.25E-16 2.35E-15 4.20E-15-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.99132E-15 kpt; spin; max resid(k); each band:
1.15E-16 1.05E-15 7.58E-16 6.21E-16 2.37E-15 3.99E-15-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.17760754E+00 eigvalue= -3.47895564E-03 local= -4.33154347E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.93764311E+00 Hartree= 1.89139250E+00 xc= -1.82255252E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.55401635E+00 enl0= 3.04950825E-01 enl1= -1.62752051E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.66878054E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.52402024E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18217639E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.1795044076E+01 Ha. Also 2DEtotal= -0.488456333977E+02 eV
(2DErelax= -3.6687805441E+00 Ha. 2DEnonrelax= 1.8737364681E+00 Ha)
( non-var. 2DEtotal : -1.7950445020E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 24 44
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 27 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 37 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 40 49
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 41 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 43 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 45 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 46 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 47 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 48 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 49 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 50 49
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.7918759883409 -3.666E+00 9.004E-02 4.147E-01
ETOT 2 -1.7946540539238 -2.778E-03 1.684E-03 3.083E-02
ETOT 3 -1.7950306148480 -3.766E-04 3.251E-05 8.465E-04
ETOT 4 -1.7950439439785 -1.333E-05 4.560E-07 1.278E-05
ETOT 5 -1.7950440752686 -1.313E-07 9.800E-09 1.298E-07
ETOT 6 -1.7950440726377 2.631E-09 2.269E-10 5.316E-07
ETOT 7 -1.7950440760456 -3.408E-09 2.180E-13 1.488E-09
At SCF step 7 vres2 = 1.49E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -4.0625E-02; max= 2.1801E-13
0.0000 0.0000 0.0000 1 2.02255E-14 kpt; spin; max resid(k); each band:
7.77E-16 6.45E-16 4.65E-16 3.65E-16 2.02E-14 1.56E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 9.71635E-14 kpt; spin; max resid(k); each band:
2.01E-15 7.95E-14 4.08E-16 6.91E-14 9.72E-14 1.35E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 1.40185E-14 kpt; spin; max resid(k); each band:
1.40E-14 7.64E-16 5.45E-16 4.05E-15 7.34E-16 8.01E-15-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 1.01898E-13 kpt; spin; max resid(k); each band:
1.91E-15 8.14E-14 4.31E-16 7.13E-14 1.02E-13 1.41E-14-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 3.40952E-15 kpt; spin; max resid(k); each band:
1.54E-16 1.13E-15 6.82E-16 8.61E-16 2.70E-15 3.41E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 6.30939E-14 kpt; spin; max resid(k); each band:
2.76E-15 2.38E-15 1.95E-15 5.23E-16 1.67E-14 6.31E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.29754E-14 kpt; spin; max resid(k); each band:
2.77E-15 2.53E-15 2.02E-15 5.18E-16 1.70E-14 6.30E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 3.50404E-15 kpt; spin; max resid(k); each band:
1.53E-16 1.20E-15 7.12E-16 8.89E-16 2.64E-15 3.50E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.37223E-14 kpt; spin; max resid(k); each band:
7.52E-17 1.18E-16 2.37E-14 1.80E-16 2.47E-15 1.93E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 7.17591E-15 kpt; spin; max resid(k); each band:
1.24E-16 1.21E-15 2.04E-15 4.01E-16 2.75E-15 7.18E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 2.38220E-14 kpt; spin; max resid(k); each band:
7.50E-17 1.17E-16 2.38E-14 1.89E-16 2.47E-15 1.94E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 5.20764E-15 kpt; spin; max resid(k); each band:
2.77E-15 1.95E-15 1.98E-15 6.85E-17 2.52E-15 5.21E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 4.19611E-15 kpt; spin; max resid(k); each band:
1.17E-16 1.11E-15 7.37E-16 6.26E-16 2.34E-15 4.20E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.99108E-15 kpt; spin; max resid(k); each band:
1.15E-16 1.05E-15 7.58E-16 6.21E-16 2.37E-15 3.99E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 7.02808E-14 kpt; spin; max resid(k); each band:
2.63E-15 2.79E-14 2.48E-15 9.61E-17 9.89E-15 7.03E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 6.99111E-14 kpt; spin; max resid(k); each band:
2.71E-15 3.08E-14 2.55E-15 9.43E-17 9.77E-15 6.99E-14-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 4.21095E-15 kpt; spin; max resid(k); each band:
2.50E-15 1.03E-15 8.65E-16 8.13E-16 2.37E-15 4.21E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 6.81974E-14 kpt; spin; max resid(k); each band:
2.58E-15 3.09E-14 2.30E-15 1.12E-16 9.98E-15 6.82E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.78911E-14 kpt; spin; max resid(k); each band:
2.68E-15 3.37E-14 2.37E-15 1.09E-16 9.91E-15 6.79E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.45392E-15 kpt; spin; max resid(k); each band:
2.57E-15 1.09E-15 8.43E-16 7.99E-16 2.35E-15 4.45E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 1.29154E-14 kpt; spin; max resid(k); each band:
6.98E-17 4.17E-17 2.00E-16 6.59E-16 1.85E-15 1.29E-14-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 6.95262E-15 kpt; spin; max resid(k); each band:
5.87E-16 1.47E-15 5.90E-16 6.95E-15-2.00E+00-2.00E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 1.26160E-14 kpt; spin; max resid(k); each band:
7.00E-17 4.04E-17 2.01E-16 6.62E-16 1.74E-15 1.26E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.35689E-14 kpt; spin; max resid(k); each band:
2.39E-15 2.31E-14 1.28E-15 3.36E-14 2.10E-15 2.58E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.44584E-15 kpt; spin; max resid(k); each band:
1.38E-15 2.10E-15 2.88E-15 9.89E-16 2.70E-15 6.45E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 6.02693E-15 kpt; spin; max resid(k); each band:
1.40E-15 2.03E-15 3.22E-15 1.06E-15 2.49E-15 6.03E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.52329E-14 kpt; spin; max resid(k); each band:
1.41E-16 2.48E-15 2.52E-14 1.79E-15 1.65E-15 5.13E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.60172E-14 kpt; spin; max resid(k); each band:
1.40E-16 2.62E-15 2.60E-14 1.82E-15 1.85E-15 5.48E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 8.01056E-14 kpt; spin; max resid(k); each band:
1.39E-15 1.58E-15 3.94E-14 2.97E-16 8.01E-14 1.34E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 2.07360E-13 kpt; spin; max resid(k); each band:
1.41E-16 6.85E-16 1.24E-15 8.52E-16 7.85E-16 2.07E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 1.10130E-13 kpt; spin; max resid(k); each band:
2.00E-15 9.35E-15 1.42E-15 1.27E-15 3.46E-15 1.10E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 2.18006E-13 kpt; spin; max resid(k); each band:
1.44E-16 6.81E-16 1.25E-15 9.85E-16 8.13E-16 2.18E-13-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.37266E-14 kpt; spin; max resid(k); each band:
2.12E-15 1.18E-16 2.37E-14 2.85E-16 2.47E-15 1.95E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 5.67738E-15 kpt; spin; max resid(k); each band:
1.27E-16 1.85E-15 2.08E-15 1.04E-16 2.59E-15 5.68E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 2.34687E-14 kpt; spin; max resid(k); each band:
2.07E-15 1.19E-16 2.35E-14 2.72E-16 2.47E-15 1.95E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 7.40102E-15 kpt; spin; max resid(k); each band:
2.41E-15 1.01E-15 1.95E-15 4.65E-16 2.73E-15 7.40E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 3.64004E-15 kpt; spin; max resid(k); each band:
1.09E-15 1.48E-15 3.21E-15 1.31E-15 2.77E-15 3.64E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 3.41845E-15 kpt; spin; max resid(k); each band:
1.07E-15 1.55E-15 3.42E-15 1.39E-15 2.58E-15 3.36E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.23001E-14 kpt; spin; max resid(k); each band:
8.01E-17 4.15E-15 2.23E-14 2.04E-15 2.82E-15 3.74E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.38358E-14 kpt; spin; max resid(k); each band:
8.07E-17 4.38E-15 2.38E-14 2.08E-15 3.01E-15 4.02E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 7.00143E-14 kpt; spin; max resid(k); each band:
1.69E-17 1.07E-15 7.18E-15 1.34E-16 7.00E-14 2.35E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.10768E-15 kpt; spin; max resid(k); each band:
1.72E-15 2.11E-15 1.89E-15 1.72E-16 3.43E-16 1.83E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 9.26973E-14 kpt; spin; max resid(k); each band:
1.28E-16 9.33E-17 2.41E-15 3.54E-16 9.27E-14 1.89E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.20795E-15 kpt; spin; max resid(k); each band:
1.71E-15 2.21E-15 1.93E-15 1.73E-16 3.56E-16 1.93E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 6.23966E-15 kpt; spin; max resid(k); each band:
1.21E-15 2.62E-15 2.75E-15 8.96E-16 2.49E-15 6.24E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 2.31224E-14 kpt; spin; max resid(k); each band:
1.57E-16 3.99E-15 2.31E-14 1.75E-15 1.75E-15 5.12E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 2.39323E-14 kpt; spin; max resid(k); each band:
1.56E-16 4.15E-15 2.39E-14 1.79E-15 1.96E-15 5.47E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 6.65037E-15 kpt; spin; max resid(k); each band:
1.21E-15 2.71E-15 2.48E-15 8.30E-16 2.70E-15 6.65E-15-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.64190E-15 kpt; spin; max resid(k); each band:
1.18E-16 1.21E-15 7.82E-16 1.10E-15 2.64E-15 3.64E-15-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.59008E-15 kpt; spin; max resid(k); each band:
1.20E-16 1.14E-15 7.50E-16 1.07E-15 2.70E-15 3.59E-15-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.17760754E+00 eigvalue= -3.47895565E-03 local= -4.33154347E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.93764311E+00 Hartree= 1.89139250E+00 xc= -1.82255252E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.55401635E+00 enl0= 3.04950826E-01 enl1= -1.62752050E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.66878054E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.52402024E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18217639E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.1795044076E+01 Ha. Also 2DEtotal= -0.488456333989E+02 eV
(2DErelax= -3.6687805441E+00 Ha. 2DEnonrelax= 1.8737364681E+00 Ha)
( non-var. 2DEtotal : -1.7950445020E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.5969365298 0.0000000000
1 1 2 1 0.8254746768 -0.0000000001
1 1 3 1 0.8254746771 0.0000000001
2 1 1 1 0.8254753947 0.0000000000
2 1 2 1 -1.7950500857 0.0000000000
2 1 3 1 0.1440937509 -0.0000000001
3 1 1 1 0.8254753947 0.0000000000
3 1 2 1 0.1440937509 0.0000000001
3 1 3 1 -1.7950500858 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0810152554 0.0000000000
1 1 2 1 -0.0000001361 -0.0000000000
1 1 3 1 -0.0000001361 0.0000000000
2 1 1 1 -0.0000001713 0.0000000000
2 1 2 1 -0.0181819663 0.0000000000
2 1 3 1 0.0293965886 0.0000000000
3 1 1 1 -0.0000001713 -0.0000000000
3 1 2 1 0.0293965886 -0.0000000000
3 1 3 1 -0.0181819663 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
-2.530418E-03 -1.939164E-03 9.414587E-04
Phonon frequencies in cm-1 :
- -5.553626E+02 -4.255973E+02 2.066263E+02
================================================================================
== DATASET 4 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.80808
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 18 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 20 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 22 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 23 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 24 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 25 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 30 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 31 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 33 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 34 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 38 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 5 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 8 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 13 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 18 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 20 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 22 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 24 52
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 30 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 31 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 32 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 33 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 34 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 35 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 38 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 40 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.92612090443221 -1.779E+00 6.507E-02 2.768E+00
ETOT 2 0.90542245190797 -2.070E-02 1.243E-03 1.144E+00
ETOT 3 0.88343658105611 -2.199E-02 1.398E-06 2.278E-02
ETOT 4 0.88309359967735 -3.430E-04 2.698E-07 2.312E-05
ETOT 5 0.88309354979062 -4.989E-08 3.654E-09 1.794E-07
ETOT 6 0.88309354840629 -1.384E-09 1.285E-11 3.181E-12
At SCF step 6 vres2 = 3.18E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 1.2847E-11
0.0000 0.0000 0.0000 1 4.16106E-13 kpt; spin; max resid(k); each band:
4.16E-13 1.05E-13 1.06E-13 5.75E-15 1.53E-13 8.79E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 9.90343E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.90E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 6.63160E-13 kpt; spin; max resid(k); each band:
3.71E-15 6.90E-14 6.75E-15 7.63E-15 6.63E-13 2.73E-13-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 9.90325E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.90E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 4.70768E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.68E-13 3.01E-13 2.16E-14 4.71E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 7.56260E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.30896E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 9.90399E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.90E-13 1.72E-14 3.81E-13-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 4.76291E-13 kpt; spin; max resid(k); each band:
4.76E-13 6.91E-14 5.59E-15 1.38E-13 1.05E-14 2.09E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 7.56108E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 6.63548E-13 kpt; spin; max resid(k); each band:
3.71E-15 6.91E-14 6.73E-15 7.63E-15 6.64E-13 2.73E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 7.56110E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 4.70773E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.68E-13 3.01E-13 2.16E-14 4.71E-13-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 9.90430E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.90E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 2.30934E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 7.56261E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 3.35331E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.36E-14 1.90E-13 9.79E-15 3.45E-14-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 5.58701E-13 kpt; spin; max resid(k); each band:
1.56E-13 5.59E-13 1.63E-13 1.29E-13 1.43E-13 1.17E-13-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.31131E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.41518E-13 kpt; spin; max resid(k); each band:
4.42E-13 2.07E-13 1.03E-14 3.77E-13 1.24E-14 1.85E-13-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 3.35308E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.37E-14 1.90E-13 9.80E-15 3.44E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 7.56386E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.85302E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 7.82210E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.25E-13 4.93E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 4.70469E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.69E-13 3.01E-13 2.16E-14 4.70E-13-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 1.28472E-11 kpt; spin; max resid(k); each band:
4.41E-13 1.04E-14 2.07E-13 3.77E-13 1.24E-14 1.28E-11-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.85123E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 4.41120E-13 kpt; spin; max resid(k); each band:
4.41E-13 2.07E-13 1.04E-14 3.77E-13 1.24E-14 1.79E-13-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 4.76198E-13 kpt; spin; max resid(k); each band:
4.76E-13 6.90E-14 5.60E-15 1.38E-13 1.05E-14 2.09E-14-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 7.82138E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.25E-13 4.93E-13 4.26E-13 7.17E-14 9.79E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 1.67907E-13 kpt; spin; max resid(k); each band:
2.34E-15 2.85E-15 8.14E-15 3.90E-14 2.91E-14 1.68E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 7.82163E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.25E-13 4.93E-13 4.26E-13 7.17E-14 9.79E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 3.35306E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.37E-14 1.90E-13 9.80E-15 3.44E-14-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 7.82190E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.25E-13 4.93E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 5.85307E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 7.56388E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
0.0000 -0.2500 -0.2500 1 3.35330E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.37E-14 1.90E-13 9.79E-15 3.45E-14-1.00E-01-1.00E-01
0.2500 -0.2500 -0.2500 1 4.41530E-13 kpt; spin; max resid(k); each band:
4.42E-13 2.07E-13 1.03E-14 3.77E-13 1.24E-14 1.85E-13-1.00E-01-1.00E-01
0.5000 -0.2500 -0.2500 1 2.31166E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 5.58710E-13 kpt; spin; max resid(k); each band:
1.56E-13 5.59E-13 1.63E-13 1.29E-13 1.43E-13 1.16E-13-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.35880238E+00 eigvalue= -6.95639472E-03 local= -5.58792982E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82298000E-01 Hartree= 3.23873722E-02 xc= -3.85244129E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.29019272E-01 enl0= 4.06010002E-01 enl1= -4.12618845E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.82194522E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.8830935484E+00 Ha. Also 2DEtotal= 0.240301975300E+02 eV
(2DErelax= -1.8219452213E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.8309354288E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 20 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 24 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 33 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 34 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 38 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 5 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 8 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 13 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 19 46
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 20 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 24 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 25 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 32 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 33 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 34 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 35 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 38 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 40 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.92612081736149 -1.779E+00 6.507E-02 2.768E+00
ETOT 2 0.90542243833671 -2.070E-02 1.243E-03 1.144E+00
ETOT 3 0.88343657597694 -2.199E-02 1.398E-06 2.278E-02
ETOT 4 0.88309359962525 -3.430E-04 2.700E-07 2.311E-05
ETOT 5 0.88309354977198 -4.985E-08 3.653E-09 1.795E-07
ETOT 6 0.88309354838684 -1.385E-09 1.289E-11 3.083E-12
At SCF step 6 vres2 = 3.08E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 1.2886E-11
0.0000 0.0000 0.0000 1 1.35642E-13 kpt; spin; max resid(k); each band:
1.36E-13 9.30E-14 2.85E-14 9.36E-14 7.73E-15 3.17E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 4.71097E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.69E-13 3.01E-13 2.16E-14 4.71E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 4.76426E-13 kpt; spin; max resid(k); each band:
4.76E-13 6.90E-14 5.60E-15 1.38E-13 1.05E-14 2.09E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 4.71102E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.69E-13 3.01E-13 2.16E-14 4.71E-13-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 9.91115E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.91E-13 1.72E-14 3.81E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 7.56671E-13 kpt; spin; max resid(k); each band:
3.57E-13 5.73E-13 6.14E-13 7.57E-13 1.68E-13 4.96E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 7.56878E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.74E-13 6.14E-13 7.57E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 9.90521E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.91E-13 1.72E-14 3.81E-13-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 6.63374E-13 kpt; spin; max resid(k); each band:
3.71E-15 6.90E-14 6.74E-15 7.63E-15 6.63E-13 2.73E-13-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.31024E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 6.63274E-13 kpt; spin; max resid(k); each band:
3.71E-15 6.90E-14 6.75E-15 7.63E-15 6.63E-13 2.73E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 2.31062E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 9.91097E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.91E-13 1.72E-14 3.81E-13-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 9.90490E-13 kpt; spin; max resid(k); each band:
4.18E-13 1.40E-13 3.19E-13 9.90E-13 1.72E-14 3.81E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 7.56880E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.74E-13 6.14E-13 7.57E-13 1.68E-13 4.95E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 7.56672E-13 kpt; spin; max resid(k); each band:
3.57E-13 5.73E-13 6.14E-13 7.57E-13 1.68E-13 4.96E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 3.35581E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.36E-13 1.37E-14 1.90E-13 9.81E-15 3.44E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.35504E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.36E-13 1.37E-14 1.90E-13 9.79E-15 3.45E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.71423E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.30E-13 2.68E-13 3.01E-13 2.16E-14 4.71E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 4.97623E-13 kpt; spin; max resid(k); each band:
4.02E-13 1.36E-13 4.98E-13 1.29E-13 4.08E-13 2.74E-13-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 7.56281E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.74E-13 6.15E-13 7.56E-13 1.68E-13 4.96E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.28860E-11 kpt; spin; max resid(k); each band:
4.42E-13 1.04E-14 2.07E-13 3.77E-13 1.24E-14 1.29E-11-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.30894E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.30E-13 1.44E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.85503E-13 kpt; spin; max resid(k); each band:
5.86E-13 1.67E-13 1.74E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 5.85645E-13 kpt; spin; max resid(k); each band:
5.86E-13 1.67E-13 1.73E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 4.41309E-13 kpt; spin; max resid(k); each band:
4.41E-13 2.07E-13 1.04E-14 3.77E-13 1.24E-14 1.85E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 7.82351E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.26E-13 4.93E-13 4.26E-13 7.17E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 9.34249E-13 kpt; spin; max resid(k); each band:
4.42E-13 2.07E-13 1.04E-14 3.77E-13 1.24E-14 9.34E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 4.76819E-13 kpt; spin; max resid(k); each band:
4.77E-13 6.91E-14 5.59E-15 1.38E-13 1.05E-14 2.10E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 3.35502E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.36E-13 1.37E-14 1.90E-13 9.79E-15 3.45E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 7.82534E-13 kpt; spin; max resid(k); each band:
7.83E-13 5.26E-13 4.93E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 7.82331E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.26E-13 4.93E-13 4.26E-13 7.17E-14 9.79E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 2.30093E-13 kpt; spin; max resid(k); each band:
2.30E-13 2.48E-14 9.21E-15 3.90E-14 2.91E-14 1.68E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 5.85508E-13 kpt; spin; max resid(k); each band:
5.86E-13 1.67E-13 1.74E-13 9.11E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 7.82560E-13 kpt; spin; max resid(k); each band:
7.83E-13 5.26E-13 4.93E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 7.56282E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.74E-13 6.15E-13 7.56E-13 1.68E-13 4.96E-14-1.00E-01-1.00E-01
-0.2500 0.0000 -0.2500 1 3.35580E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.36E-13 1.37E-14 1.90E-13 9.81E-15 3.44E-14-1.00E-01-1.00E-01
-0.2500 0.2500 -0.2500 1 4.41322E-13 kpt; spin; max resid(k); each band:
4.41E-13 2.07E-13 1.04E-14 3.77E-13 1.24E-14 1.85E-13-1.00E-01-1.00E-01
-0.2500 0.5000 -0.2500 1 2.30895E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.30E-13 1.44E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 4.97635E-13 kpt; spin; max resid(k); each band:
4.02E-13 1.36E-13 4.98E-13 1.29E-13 4.08E-13 2.74E-13-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.35031385E+00 eigvalue= -7.45269887E-03 local= -5.56158560E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82297969E-01 Hartree= 3.23873736E-02 xc= -3.85244139E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.35369681E-01 enl0= 4.06010002E-01 enl1= -4.12618842E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.82194522E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.8830935484E+00 Ha. Also 2DEtotal= 0.240301975294E+02 eV
(2DErelax= -1.8219452213E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.8309354280E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 15 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 17 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 18 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 19 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 20 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 21 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 22 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 23 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 24 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 28 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 32 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 33 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 35 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 36 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 37 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 7 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 11 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 15 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 17 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 20 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 21 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 22 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 23 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 24 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 26 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 28 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 33 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 35 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 36 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 37 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 38 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 40 44
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 40 by node 0
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.92612100665450 -1.779E+00 6.507E-02 2.768E+00
ETOT 2 0.90542248047380 -2.070E-02 1.243E-03 1.144E+00
ETOT 3 0.88343658618835 -2.199E-02 1.398E-06 2.278E-02
ETOT 4 0.88309359906916 -3.430E-04 2.700E-07 2.314E-05
ETOT 5 0.88309354910583 -4.996E-08 3.655E-09 1.791E-07
ETOT 6 0.88309354772485 -1.381E-09 1.283E-11 3.261E-12
At SCF step 6 vres2 = 3.26E-12 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 1.2826E-11
0.0000 0.0000 0.0000 1 4.70760E-13 kpt; spin; max resid(k); each band:
4.71E-13 5.75E-15 1.06E-13 1.05E-13 9.18E-14 6.85E-14-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 4.69189E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.68E-13 3.01E-13 2.16E-14 4.69E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 4.75842E-13 kpt; spin; max resid(k); each band:
4.76E-13 6.91E-14 5.58E-15 1.37E-13 1.05E-14 2.09E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 4.69192E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.68E-13 3.01E-13 2.16E-14 4.69E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.34983E-13 kpt; spin; max resid(k); each band:
2.31E-13 3.35E-13 1.36E-14 1.89E-13 9.78E-15 3.44E-14-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 3.35094E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.36E-14 1.89E-13 9.79E-15 3.44E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.69697E-13 kpt; spin; max resid(k); each band:
1.06E-13 4.29E-13 2.68E-13 3.01E-13 2.16E-14 4.70E-13-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 4.75609E-13 kpt; spin; max resid(k); each band:
4.76E-13 6.93E-14 5.57E-15 1.37E-13 1.05E-14 2.09E-14-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 3.35091E-13 kpt; spin; max resid(k); each band:
2.30E-13 3.35E-13 1.36E-14 1.89E-13 9.79E-15 3.44E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.34983E-13 kpt; spin; max resid(k); each band:
2.31E-13 3.35E-13 1.36E-14 1.89E-13 9.78E-15 3.44E-14-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 9.90087E-13 kpt; spin; max resid(k); each band:
4.19E-13 1.40E-13 3.18E-13 9.90E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 7.55866E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.93E-14-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 7.56052E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.93E-14-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 9.90536E-13 kpt; spin; max resid(k); each band:
4.19E-13 1.40E-13 3.18E-13 9.91E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 5.58575E-13 kpt; spin; max resid(k); each band:
1.64E-13 5.59E-13 1.56E-13 1.29E-13 2.26E-13 1.16E-13-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 7.56009E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.94E-14-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.28261E-11 kpt; spin; max resid(k); each band:
4.41E-13 1.02E-14 2.07E-13 3.77E-13 1.24E-14 1.28E-11-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 7.81882E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.24E-13 4.92E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 7.82453E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.24E-13 4.92E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 1.27730E-11 kpt; spin; max resid(k); each band:
4.41E-13 1.03E-14 2.07E-13 3.77E-13 1.25E-14 1.28E-11-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 6.64399E-13 kpt; spin; max resid(k); each band:
3.70E-15 6.92E-14 6.71E-15 7.64E-15 6.64E-13 2.73E-13-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.31379E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 6.63574E-13 kpt; spin; max resid(k); each band:
3.70E-15 6.91E-14 6.72E-15 7.65E-15 6.64E-13 2.74E-13-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 2.31416E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.31E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.31621E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.32E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 5.84833E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.12E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 5.85067E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.13E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 1.68495E-13 kpt; spin; max resid(k); each band:
5.17E-15 2.85E-15 4.29E-15 3.91E-14 2.92E-14 1.68E-13-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 5.84837E-13 kpt; spin; max resid(k); each band:
5.85E-13 1.67E-13 1.73E-13 9.12E-15 1.01E-13 3.86E-13-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.31657E-13 kpt; spin; max resid(k); each band:
2.29E-13 2.31E-13 2.32E-13 1.43E-14 6.06E-14 1.39E-13-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 9.90071E-13 kpt; spin; max resid(k); each band:
4.19E-13 1.40E-13 3.18E-13 9.90E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 9.90504E-13 kpt; spin; max resid(k); each band:
4.19E-13 1.40E-13 3.18E-13 9.91E-13 1.72E-14 3.80E-13-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 7.56053E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.93E-14-1.00E-01-1.00E-01
-0.2500 0.0000 -0.2500 1 7.55868E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.93E-14-1.00E-01-1.00E-01
0.2500 0.2500 -0.2500 1 1.27378E-11 kpt; spin; max resid(k); each band:
4.41E-13 1.03E-14 2.07E-13 3.77E-13 1.25E-14 1.27E-11-1.00E-01-1.00E-01
0.5000 0.2500 -0.2500 1 7.82474E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.24E-13 4.92E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 0.2500 -0.2500 1 1.27791E-11 kpt; spin; max resid(k); each band:
4.41E-13 1.02E-14 2.07E-13 3.77E-13 1.24E-14 1.28E-11-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 7.81906E-13 kpt; spin; max resid(k); each band:
7.82E-13 5.24E-13 4.92E-13 4.26E-13 7.16E-14 9.79E-15-1.00E-01-1.00E-01
-0.2500 0.5000 -0.2500 1 7.56009E-13 kpt; spin; max resid(k); each band:
3.56E-13 5.73E-13 6.14E-13 7.56E-13 1.68E-13 4.94E-14-1.00E-01-1.00E-01
-0.2500 -0.2500 -0.2500 1 5.58583E-13 kpt; spin; max resid(k); each band:
1.64E-13 5.59E-13 1.56E-13 1.29E-13 2.26E-13 1.16E-13-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.35354935E+00 eigvalue= -7.26352659E-03 local= -5.57162696E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82297998E-01 Hartree= 3.23873726E-02 xc= -3.85244134E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.32949154E-01 enl0= 4.06009996E-01 enl1= -4.12618845E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.82194522E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.8830935477E+00 Ha. Also 2DEtotal= 0.240301975114E+02 eV
(2DErelax= -1.8219452220E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.8309354212E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8830754191 0.0000000000
1 1 2 1 -0.2943602681 -0.0000000000
1 1 3 1 -0.2943602681 0.0000000000
2 1 1 1 -0.2943602688 -0.0000000000
2 1 2 1 0.8830754190 0.0000000000
2 1 3 1 -0.2943602681 0.0000000000
3 1 1 1 -0.2943602688 -0.0000000000
3 1 2 1 -0.2943602681 -0.0000000000
3 1 3 1 0.8830754184 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0288892609 0.0000000000
1 1 2 1 -0.0000001322 0.0000000000
1 1 3 1 -0.0000001322 -0.0000000000
2 1 1 1 -0.0000001321 -0.0000000000
2 1 2 1 0.0288892609 0.0000000000
2 1 3 1 -0.0000001321 -0.0000000000
3 1 1 1 -0.0000001321 0.0000000000
3 1 2 1 -0.0000001321 0.0000000000
3 1 3 1 0.0288892609 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
1.511037E-03 1.511048E-03 1.511048E-03
Phonon frequencies in cm-1 :
- 3.316343E+02 3.316366E+02 3.316366E+02
================================================================================
== DATASET 5 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
2) idir= 2 ipert= 2
3) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067593657621 -5.007E+01 1.103E-01 0.000E+00
ETOT 2 -50.067595334378 -1.677E-06 1.795E-05 0.000E+00
ETOT 3 -50.067595334380 -1.577E-12 4.191E-07 0.000E+00
ETOT 4 -50.067595334380 0.000E+00 5.333E-10 0.000E+00
ETOT 5 -50.067595334380 -2.132E-14 4.531E-11 0.000E+00
ETOT 6 -50.067595334380 -7.105E-15 6.050E-14 0.000E+00
ETOT 7 -50.067595334380 0.000E+00 9.590E-15 0.000E+00
At SCF step 7 max residual= 9.59E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 9.5899E-15
0.0000 0.0000 0.0000 1 8.84969E-15 kpt; spin; max resid(k); each band:
5.33E-16 5.76E-16 4.48E-16 8.85E-15 9.12E-16 1.10E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 2.37107E-15 kpt; spin; max resid(k); each band:
2.82E-17 2.37E-15 1.52E-16 2.26E-15 1.43E-15 3.09E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 5.19798E-15 kpt; spin; max resid(k); each band:
7.16E-17 1.42E-15 2.42E-15 3.80E-17 1.15E-15 5.20E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 7.60237E-15 kpt; spin; max resid(k); each band:
2.94E-17 7.60E-15 4.41E-15 1.13E-15 9.12E-17 1.77E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 7.84219E-15 kpt; spin; max resid(k); each band:
7.84E-15 2.26E-15 7.68E-17 5.29E-17 6.06E-15 4.27E-16-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 8.50760E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 1.87521E-15 kpt; spin; max resid(k); each band:
1.14E-16 4.65E-17 1.66E-15 1.92E-16 1.88E-15 1.99E-17-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 8.50760E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 5.55873E-15 kpt; spin; max resid(k); each band:
1.78E-15 5.79E-16 1.07E-15 6.15E-16 5.56E-15 4.82E-17-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 3.18323E-15 kpt; spin; max resid(k); each band:
6.70E-16 1.76E-16 3.18E-15 1.48E-15 5.42E-17 2.39E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.90581E-15 kpt; spin; max resid(k); each band:
3.01E-15 4.91E-15 1.39E-16 8.97E-16 2.83E-15 8.78E-17-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 3.18323E-15 kpt; spin; max resid(k); each band:
6.70E-16 1.76E-16 3.18E-15 1.48E-15 5.42E-17 2.39E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9817117818E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.36827 0.44957 0.44957 0.48374 0.07476 -0.46259 -0.46259 1.16132
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.46738 -0.19185 0.45353 0.44088 0.41706 1.41949 -1.39831 -0.66701
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.32992536E-02 eigvalue= 5.47645584E-04 local= -1.52108225E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15527829E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 1.43126364E-03 enl1= 1.53926384E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00675953E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006759533E+02 Ha. Also 2DEtotal= -0.136240855559E+04 eV
( non-var. 2DEtotal : -5.0067595331E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067593656295 -5.007E+01 1.103E-01 0.000E+00
ETOT 2 -50.067595333052 -1.677E-06 1.795E-05 0.000E+00
ETOT 3 -50.067595333054 -1.492E-12 4.191E-07 0.000E+00
ETOT 4 -50.067595333054 -8.527E-14 5.333E-10 0.000E+00
ETOT 5 -50.067595333054 2.842E-14 4.531E-11 0.000E+00
ETOT 6 -50.067595333054 -2.842E-14 6.051E-14 0.000E+00
ETOT 7 -50.067595333054 2.132E-14 9.590E-15 0.000E+00
At SCF step 7 max residual= 9.59E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 9.5899E-15
0.0000 0.0000 0.0000 1 1.27680E-15 kpt; spin; max resid(k); each band:
5.33E-16 3.14E-17 3.48E-16 3.16E-17 1.28E-15 6.93E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.37107E-15 kpt; spin; max resid(k); each band:
2.82E-17 2.37E-15 1.52E-16 2.26E-15 1.43E-15 3.09E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 7.84219E-15 kpt; spin; max resid(k); each band:
7.84E-15 2.26E-15 7.68E-17 5.29E-17 6.06E-15 4.27E-16-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 4.55230E-15 kpt; spin; max resid(k); each band:
9.49E-16 1.01E-16 9.49E-16 3.80E-17 4.55E-15 3.55E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 8.50760E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 1.87521E-15 kpt; spin; max resid(k); each band:
1.14E-16 4.65E-17 1.66E-15 1.92E-16 1.88E-15 1.99E-17-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 7.60237E-15 kpt; spin; max resid(k); each band:
2.94E-17 7.60E-15 4.41E-15 1.13E-15 9.12E-17 1.77E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 8.50857E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 5.55873E-15 kpt; spin; max resid(k); each band:
1.78E-15 5.79E-16 1.07E-15 6.15E-16 5.56E-15 4.82E-17-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 3.18323E-15 kpt; spin; max resid(k); each band:
6.70E-16 1.76E-16 3.18E-15 1.48E-15 5.42E-17 2.39E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 2.04536E-15 kpt; spin; max resid(k); each band:
7.83E-17 2.79E-16 1.32E-16 2.05E-15 5.56E-16 2.09E-17-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 3.18323E-15 kpt; spin; max resid(k); each band:
6.70E-16 1.76E-16 3.18E-15 1.48E-15 5.42E-17 2.39E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 7.84219E-15 kpt; spin; max resid(k); each band:
7.84E-15 2.26E-15 7.68E-17 5.29E-17 6.06E-15 4.27E-16-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9817117817E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.36827 0.44957 0.44957 0.48374 0.07476 -0.46259 -0.46259 1.16132
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.46738 -0.19185 0.45353 0.44088 0.41706 1.41949 -1.39831 -0.66701
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.32992536E-02 eigvalue= 5.47645585E-04 local= -1.52108225E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15527829E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 1.43126363E-03 enl1= 1.53926384E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00675953E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006759533E+02 Ha. Also 2DEtotal= -0.136240855555E+04 eV
( non-var. 2DEtotal : -5.0067595329E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067593655385 -5.007E+01 1.580E-01 0.000E+00
ETOT 2 -50.067595332142 -1.677E-06 3.103E-05 0.000E+00
ETOT 3 -50.067595332144 -1.620E-12 4.651E-07 0.000E+00
ETOT 4 -50.067595332144 4.263E-14 5.333E-10 0.000E+00
ETOT 5 -50.067595332144 -4.263E-14 4.531E-11 0.000E+00
ETOT 6 -50.067595332144 0.000E+00 6.051E-14 0.000E+00
ETOT 7 -50.067595332144 0.000E+00 9.590E-15 0.000E+00
At SCF step 7 max residual= 9.59E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -2.5000E-02; max= 9.5899E-15
0.0000 0.0000 0.0000 1 8.09720E-15 kpt; spin; max resid(k); each band:
5.33E-16 3.19E-15 4.91E-15 5.08E-16 1.44E-15 8.10E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 7.84219E-15 kpt; spin; max resid(k); each band:
7.84E-15 2.26E-15 7.68E-17 5.29E-17 6.06E-15 4.27E-16-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 5.55873E-15 kpt; spin; max resid(k); each band:
1.78E-15 5.79E-16 1.07E-15 6.15E-16 5.56E-15 4.82E-17-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 7.84219E-15 kpt; spin; max resid(k); each band:
7.84E-15 2.26E-15 7.68E-17 5.29E-17 6.06E-15 4.27E-16-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 6.06547E-15 kpt; spin; max resid(k); each band:
2.55E-15 1.41E-15 7.64E-17 3.80E-17 6.07E-15 5.56E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 8.50855E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.85788E-15 kpt; spin; max resid(k); each band:
3.43E-17 5.75E-15 6.86E-15 3.70E-16 3.73E-15 2.08E-15-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.84439E-15 kpt; spin; max resid(k); each band:
3.41E-16 2.49E-15 2.75E-15 2.17E-16 2.84E-15 7.54E-16-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.18323E-15 kpt; spin; max resid(k); each band:
6.70E-16 1.76E-16 3.18E-15 1.48E-15 5.42E-17 2.39E-15-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 8.50855E-15 kpt; spin; max resid(k); each band:
3.61E-15 3.83E-17 3.83E-17 1.29E-15 9.87E-17 8.51E-15-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 7.60238E-15 kpt; spin; max resid(k); each band:
2.94E-17 4.41E-15 7.60E-15 1.13E-15 9.13E-17 2.69E-15-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.37107E-15 kpt; spin; max resid(k); each band:
2.82E-17 2.37E-15 1.52E-16 2.26E-15 1.43E-15 3.09E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 1.87521E-15 kpt; spin; max resid(k); each band:
1.14E-16 4.65E-17 1.66E-15 1.92E-16 1.88E-15 1.99E-17-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 7.39682E-15 kpt; spin; max resid(k); each band:
3.54E-16 1.69E-15 2.95E-15 1.18E-15 7.40E-15 2.38E-16-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.88889E-15 kpt; spin; max resid(k); each band:
1.40E-16 4.89E-15 3.02E-15 2.77E-15 8.42E-16 2.97E-17-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 7.48084E-15 kpt; spin; max resid(k); each band:
7.48E-15 1.60E-15 5.56E-15 9.89E-16 3.87E-15 1.15E-15-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 1.87521E-15 kpt; spin; max resid(k); each band:
1.14E-16 4.65E-17 1.66E-15 1.92E-16 1.88E-15 1.99E-17-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 6.55019E-15 kpt; spin; max resid(k); each band:
3.54E-16 2.49E-15 9.23E-16 6.55E-15 2.74E-15 1.50E-15-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 9.58990E-15 kpt; spin; max resid(k); each band:
3.63E-17 7.28E-16 1.41E-16 9.59E-15 5.49E-16 1.54E-15-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 8.58729E-16 kpt; spin; max resid(k); each band:
7.92E-16 2.87E-16 4.15E-16 3.86E-16 6.44E-17 8.59E-16-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 1.44752E-15 kpt; spin; max resid(k); each band:
3.84E-16 1.17E-15 8.54E-16 1.39E-15 7.95E-16 1.45E-15-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9817117817E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.32992536E-02 eigvalue= 5.47645584E-04 local= -1.52108225E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15527829E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 1.43126361E-03 enl1= 1.53926384E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00675953E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006759533E+02 Ha. Also 2DEtotal= -0.136240855553E+04 eV
( non-var. 2DEtotal : -5.0067595328E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 6 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 28
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 24
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 9 24
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 11 24
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 5 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 6 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 33 24
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 35 24
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 24
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 8 19, make ikpt,npw= 43 19
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 7 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 4 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
_setup2: Arith. and geom. avg. npw (full set) are 49.234 49.131
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.28802236640072 -2.880E-01 9.564E-15 3.756E-25
At SCF step 1 max residual= 9.56E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82745710E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82745710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82745710E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.7883E-16; max= 9.5643E-15
0.0000 0.0000 0.0000 1 2.49471E-15 kpt; spin; max resid(k); each band:
2.21E-16 2.49E-16 2.48E-16 2.48E-16 1.35E-15 2.27E-15 2.49E-15 8.49E-16
0.2500 0.0000 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.28E-16 2.00E-16 3.05E-16
0.5000 0.0000 0.0000 1 9.56435E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
-0.2500 0.0000 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.28E-16 2.00E-16 3.05E-16
0.0000 0.2500 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.2500 0.2500 0.0000 1 2.32751E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.2500 0.0000 1 2.32748E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
-0.2500 0.2500 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.28E-16 2.00E-16 3.05E-16
0.0000 0.5000 0.0000 1 9.56405E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
0.2500 0.5000 0.0000 1 2.32751E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.5000 0.0000 1 9.56431E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
-0.2500 0.5000 0.0000 1 2.32751E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.0000 -0.2500 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.2500 -0.2500 0.0000 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.28E-16 2.00E-16 3.05E-16
0.5000 -0.2500 0.0000 1 2.32748E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
-0.2500 -0.2500 0.0000 1 2.32751E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.0000 0.0000 0.2500 1 8.15024E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.2500 0.0000 0.2500 1 2.32754E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.0000 0.2500 1 2.32750E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
-0.2500 0.0000 0.2500 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.0000 0.2500 0.2500 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.2500 0.2500 0.2500 1 5.13598E-15 kpt; spin; max resid(k); each band:
1.33E-16 1.33E-16 1.33E-16 9.18E-16 4.63E-17 4.63E-17 4.63E-17 5.14E-15
0.5000 0.2500 0.2500 1 2.32750E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
-0.2500 0.2500 0.2500 1 1.44358E-15 kpt; spin; max resid(k); each band:
2.99E-16 9.79E-17 9.79E-17 3.05E-16 1.90E-16 1.44E-15 2.43E-16 3.40E-16
0.0000 0.5000 0.2500 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.2500 0.5000 0.2500 1 2.32754E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.5000 0.2500 1 2.40811E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
-0.2500 0.5000 0.2500 1 2.40795E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.0000 -0.2500 0.2500 1 8.15024E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.2500 -0.2500 0.2500 1 1.44344E-15 kpt; spin; max resid(k); each band:
2.99E-16 9.79E-17 9.79E-17 3.05E-16 1.90E-16 1.44E-15 2.43E-16 3.40E-16
0.5000 -0.2500 0.2500 1 2.40811E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
-0.2500 -0.2500 0.2500 1 1.44358E-15 kpt; spin; max resid(k); each band:
2.99E-16 9.79E-17 9.79E-17 3.05E-16 1.90E-16 1.44E-15 2.43E-16 3.40E-16
0.0000 0.0000 0.5000 1 9.56396E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
0.2500 0.0000 0.5000 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.0000 0.5000 1 9.56423E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
-0.2500 0.0000 0.5000 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.0000 0.2500 0.5000 1 2.32760E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.2500 0.2500 0.5000 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.5000 0.2500 0.5000 1 2.40795E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
-0.2500 0.2500 0.5000 1 2.40778E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.0000 0.5000 0.5000 1 9.56400E-15 kpt; spin; max resid(k); each band:
2.13E-16 2.23E-16 7.97E-16 1.04E-16 1.59E-15 1.87E-16 1.05E-16 9.56E-15
0.2500 0.5000 0.5000 1 2.40778E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.5000 0.5000 0.5000 1 7.46006E-16 kpt; spin; max resid(k); each band:
2.04E-17 2.39E-17 6.81E-17 5.87E-17 5.87E-17 7.46E-16 1.34E-16 1.16E-16
-0.2500 0.5000 0.5000 1 2.40778E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.0000 -0.2500 0.5000 1 2.32760E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.2500 -0.2500 0.5000 1 2.40778E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
0.5000 -0.2500 0.5000 1 2.40795E-16 kpt; spin; max resid(k); each band:
2.00E-16 1.79E-16 9.78E-17 2.41E-16 8.97E-17 1.99E-16 1.13E-16 1.75E-16
-0.2500 -0.2500 0.5000 1 2.32757E-16 kpt; spin; max resid(k); each band:
2.33E-16 1.64E-16 1.70E-16 1.19E-16 1.96E-16 1.52E-16 1.41E-16 1.73E-16
0.0000 0.0000 -0.2500 1 8.15024E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
0.2500 0.0000 -0.2500 1 8.15023E-15 kpt; spin; max resid(k); each band:
4.04E-16 1.53E-16 1.38E-15 1.29E-16 8.15E-15 2.29E-16 2.00E-16 3.05E-16
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.384095699400 6.384095699400 6.384095699400 bohr
= 3.378317941580 3.378317941580 3.378317941580 angstroms
prteigrs : about to open file t90o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.03492 Average Vxc (hartree)= -0.24781
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.09775 0.58812 0.58812 0.58812 0.77020 0.77020 0.77020 0.80843
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 2
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 3
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 4
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 5
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 6
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 7
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 8
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 9
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 10
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 11
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 12
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 13
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 14
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 15
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 16
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 17
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 18
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 19
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 20
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 21
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.16370 0.16370 0.16370 0.35660 0.95021 0.95021 0.95021 1.11298
occupation numbers for kpt# 22
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 23
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00733 0.35795 0.35795 0.45340 0.51457 0.82912 0.82912 0.83182
occupation numbers for kpt# 24
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 25
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 26
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 27
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 28
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 29
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.00733 0.35795 0.35795 0.45340 0.51457 0.82912 0.82912 0.83182
occupation numbers for kpt# 30
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 31
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00733 0.35795 0.35795 0.45340 0.51457 0.82912 0.82912 0.83182
occupation numbers for kpt# 32
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 33
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 34
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 35
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 36
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 37
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 38
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 39
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 40
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
0.04433 0.16176 0.42751 0.48405 0.55399 0.67810 0.90275 0.98881
occupation numbers for kpt# 41
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 42
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.24472 0.24472 0.24472 0.33250 0.33250 0.54286 1.15302 1.15302
occupation numbers for kpt# 43
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 44
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 45
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 46
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
0.10340 0.18265 0.30161 0.45457 0.57556 0.59249 0.79920 0.90614
occupation numbers for kpt# 47
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
0.03484 0.22182 0.31091 0.44726 0.70202 0.72818 0.89372 0.89601
occupation numbers for kpt# 48
1.08333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 49
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
-0.05336 0.36508 0.48203 0.52942 0.61415 0.66820 0.78524 0.89395
occupation numbers for kpt# 50
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Total charge density [el/Bohr^3]
, Maximum= 8.4201E-03 at reduced coord. 0.3000 0.5000 0.8000
,Next maximum= 8.4201E-03 at reduced coord. 0.5000 0.3000 0.8000
, Minimum= 8.2529E-04 at reduced coord. 0.0000 0.0000 0.0000
,Next minimum= 2.0602E-03 at reduced coord. 0.1000 0.0000 0.0000
, Integrated= 1.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.48770038384592E-01
Hartree energy = 5.46820897891225E-04
XC energy = -2.24857317101696E-01
Ewald energy = -2.85023409803438E-01
PspCore energy = -1.36388622331628E-02
Loc. psp. energy= 3.69458456122075E-02
NL psp energy= 4.94449339437696E-02
>>>>> Internal E= -2.87811950299837E-01
-kT*entropy = -2.10416100879618E-04
>>>>>>>>> Etotal= -2.88022366400717E-01
Other information on the energy :
Total energy(eV)= -7.83748717239547E+00 ; Band energy (Ha)= -1.0284714992E-02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82745710E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82745710E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82745710E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.3766E-01 GPa]
- sigma(1 1)= -5.37656351E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.37656351E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.37656351E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 36 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 36 by node 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.255E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3129E+00; max= 1.2548E+01
0.0000 0.0000 0.0000 1 1.25480E+01 kpt; spin; max resid(k); each band:
1.39E-01 2.28E+00 2.04E+00 1.25E+01 3.65E-01 4.46E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 3.74947E+00 kpt; spin; max resid(k); each band:
5.21E-01 5.86E-01 3.75E+00 2.73E-01 1.47E+00 1.50E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 9.34E-01 4.98E+00 1.58E-01 2.36E+00 1.12E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 4.93106E+00 kpt; spin; max resid(k); each band:
9.29E-01 9.83E-01 4.93E+00 1.58E-01 2.36E+00 1.14E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 9.34E-01 4.98E+00 1.58E-01 2.36E+00 1.12E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.71545E+00 kpt; spin; max resid(k); each band:
9.05E-01 7.60E-01 5.72E+00 1.04E-01 9.89E-02 1.10E+00-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.04596250E+00 eigvalue= -4.92981808E-03 local= -4.80986877E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429663E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08177395E-01 enl0= 4.24370687E-01 enl1= -5.52382386E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.81471238E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.9330355921E-01 Ha. Also 2DEtotal= -0.253891896514E+01 eV
(2DErelax= -1.8147123831E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : -2.7468115279E-02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 36 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 36 by node 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 9.228E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3472E+00; max= 9.2279E+00
0.0000 0.0000 0.0000 1 9.22786E+00 kpt; spin; max resid(k); each band:
1.39E-01 3.73E+00 9.23E+00 3.92E+00 3.86E-01 6.72E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 6.09470E+00 kpt; spin; max resid(k); each band:
1.06E+00 2.71E+00 1.09E+00 2.73E-01 2.57E+00 6.09E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 4.98E+00 9.34E-01 1.58E-01 2.36E+00 3.34E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 4.93106E+00 kpt; spin; max resid(k); each band:
9.29E-01 4.93E+00 9.83E-01 1.58E-01 2.36E+00 3.31E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 9.34E-01 4.98E+00 1.58E-01 2.36E+00 1.12E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.16207E+00 kpt; spin; max resid(k); each band:
1.61E+00 4.16E+00 1.61E+00 1.49E-01 1.21E-01 5.75E-01-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.04596250E+00 eigvalue= -4.92981810E-03 local= -4.80986878E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429664E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08177395E-01 enl0= 4.24370688E-01 enl1= -5.52382386E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.81471238E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.9330356030E-01 Ha. Also 2DEtotal= -0.253891899474E+01 eV
(2DErelax= -1.8147123842E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : -2.7468116174E-02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 36 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 8 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 9 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 10 48
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 11 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 16 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 18 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 21 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 22 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 23 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 26 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 27 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 29 48
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 30 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 31 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 32 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 33 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 34 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 35 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 36 38
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 36 by node 0
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.255E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3518E+00; max= 1.2548E+01
0.0000 0.0000 0.0000 1 1.25479E+01 kpt; spin; max resid(k); each band:
1.39E-01 1.25E+01 2.04E+00 2.28E+00 6.74E-01 3.61E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 5.99666E+00 kpt; spin; max resid(k); each band:
2.74E-01 7.38E-01 3.98E+00 6.00E+00 3.74E-01 7.18E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 6.53483E+00 kpt; spin; max resid(k); each band:
4.62E-01 6.72E-01 4.80E-01 6.53E+00 5.18E-01 3.97E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 5.53631E+00 kpt; spin; max resid(k); each band:
7.02E-01 1.40E-01 3.53E+00 5.54E+00 3.29E-01 5.01E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 8.30234E+00 kpt; spin; max resid(k); each band:
3.75E+00 5.86E-01 5.21E-01 2.73E-01 8.30E+00 1.50E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 4.98E+00 9.34E-01 1.58E-01 2.36E+00 3.34E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.92155E+00 kpt; spin; max resid(k); each band:
9.87E-01 2.92E+00 8.75E-01 1.58E+00 2.48E+00 1.27E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 4.26326E+00 kpt; spin; max resid(k); each band:
8.91E-01 3.32E+00 4.26E+00 1.41E+00 2.20E-01 2.63E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 4.93106E+00 kpt; spin; max resid(k); each band:
9.29E-01 9.83E-01 4.93E+00 1.58E-01 2.36E+00 1.14E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 4.47165E+00 kpt; spin; max resid(k); each band:
5.93E-01 1.63E+00 2.45E+00 3.86E-01 4.47E+00 4.73E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 4.98082E+00 kpt; spin; max resid(k); each band:
9.29E-01 4.98E+00 9.34E-01 1.58E-01 2.36E+00 3.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.55969E+00 kpt; spin; max resid(k); each band:
2.56E+00 5.54E-01 1.84E+00 2.49E+00 7.82E-01 1.15E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.66734E+00 kpt; spin; max resid(k); each band:
2.92E+00 3.44E-01 3.67E+00 1.38E+00 1.89E-01 6.48E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.80220E+00 kpt; spin; max resid(k); each band:
2.80E+00 5.64E-01 2.50E+00 4.26E-01 1.49E+00 1.68E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.71410E+00 kpt; spin; max resid(k); each band:
5.71E+00 7.60E-01 9.07E-01 1.00E-01 1.45E-01 7.76E-01-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.04596250E+00 eigvalue= -4.92981811E-03 local= -4.80986878E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.02606998E+00 Hartree= 2.36905791E-02 xc= -3.32429663E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.08177396E-01 enl0= 4.24370688E-01 enl1= -5.52382386E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.81471239E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18143259E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.9330356511E-01 Ha. Also 2DEtotal= -0.253891912561E+01 eV
(2DErelax= -1.8147123890E+00 Ha. 2DEnonrelax= 1.7214088239E+00 Ha)
( non-var. 2DEtotal : -2.7468118939E-02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0274681153 0.0000000000
1 1 2 1 0.0091560380 0.0000000000
1 1 3 1 0.0091560392 0.0000000000
2 1 1 1 0.0091560381 0.0000000000
2 1 2 1 -0.0274681162 0.0000000000
2 1 3 1 0.0091560399 0.0000000000
3 1 1 1 0.0091560391 0.0000000000
3 1 2 1 0.0091560395 0.0000000000
3 1 3 1 -0.0274681189 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0008986050 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000001 0.0000000000
2 1 2 1 -0.0008986050 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -0.0008986050 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-2.664976E-04 -2.664976E-04 -2.664976E-04
Phonon frequencies in cm-1 :
- -5.848947E+01 -5.848947E+01 -5.848947E+01
================================================================================
== DATASET 8 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.82474
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 24 44
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 27 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 37 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 40 49
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 41 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 43 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 45 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 46 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 47 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 48 46
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 49 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 50 49
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.096E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3155E+00; max= 1.0961E+01
0.0000 0.0000 0.0000 1 1.09605E+01 kpt; spin; max resid(k); each band:
2.32E-01 2.49E+00 2.01E+00 1.10E+01 2.78E-01 3.26E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 4.17840E+00 kpt; spin; max resid(k); each band:
1.09E+00 2.98E+00 4.18E+00 1.40E+00 2.10E-01 2.51E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 4.12470E+00 kpt; spin; max resid(k); each band:
3.19E+00 3.04E-01 4.12E+00 1.25E+00 3.02E-01 4.59E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 4.17882E+00 kpt; spin; max resid(k); each band:
1.09E+00 2.98E+00 4.18E+00 1.40E+00 2.10E-01 2.51E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.68973E+00 kpt; spin; max resid(k); each band:
3.30E-01 7.49E-01 4.01E+00 5.69E+00 3.09E-01 7.92E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.26170E+00 kpt; spin; max resid(k); each band:
1.09E+00 3.26E+00 8.75E-01 1.66E+00 2.74E+00 1.20E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.61610E+00 kpt; spin; max resid(k); each band:
2.62E+00 6.60E-01 1.70E+00 2.46E+00 7.92E-01 9.23E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.30489E+00 kpt; spin; max resid(k); each band:
8.31E-01 2.90E+00 4.30E+00 1.42E+00 2.37E-01 2.35E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.05270E+00 kpt; spin; max resid(k); each band:
5.59E-01 2.70E-01 3.89E+00 5.05E+00 2.27E-01 7.75E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 3.08948E+00 kpt; spin; max resid(k); each band:
9.56E-01 3.09E+00 9.60E-01 1.69E+00 2.53E+00 1.20E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 4.37121E+00 kpt; spin; max resid(k); each band:
2.96E+00 2.82E-01 4.37E+00 1.15E+00 2.13E-01 5.22E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 3.08976E+00 kpt; spin; max resid(k); each band:
9.56E-01 3.09E+00 9.60E-01 1.69E+00 2.53E+00 1.20E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 5.68973E+00 kpt; spin; max resid(k); each band:
3.30E-01 7.49E-01 4.01E+00 5.69E+00 3.09E-01 7.92E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 4.30454E+00 kpt; spin; max resid(k); each band:
8.31E-01 2.90E+00 4.30E+00 1.42E+00 2.37E-01 2.35E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 2.61610E+00 kpt; spin; max resid(k); each band:
2.62E+00 6.60E-01 1.70E+00 2.46E+00 7.92E-01 9.23E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.26197E+00 kpt; spin; max resid(k); each band:
1.09E+00 3.26E+00 8.75E-01 1.66E+00 2.74E+00 1.20E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.68973E+00 kpt; spin; max resid(k); each band:
3.30E-01 7.49E-01 4.01E+00 5.69E+00 3.09E-01 7.92E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 3.26170E+00 kpt; spin; max resid(k); each band:
1.09E+00 3.26E+00 8.75E-01 1.66E+00 2.74E+00 1.20E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.61610E+00 kpt; spin; max resid(k); each band:
2.62E+00 6.60E-01 1.70E+00 2.46E+00 7.92E-01 9.23E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.30489E+00 kpt; spin; max resid(k); each band:
8.31E-01 2.90E+00 4.30E+00 1.42E+00 2.37E-01 2.35E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 6.52890E+00 kpt; spin; max resid(k); each band:
4.33E-01 6.21E-01 5.82E-01 6.53E+00 4.86E-01 3.73E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 4.29867E+00 kpt; spin; max resid(k); each band:
6.97E-01 6.74E-01 4.30E+00 5.67E-01 2.01E+00 1.83E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.60225E+00 kpt; spin; max resid(k); each band:
2.54E+00 5.86E-01 1.92E+00 2.60E+00 6.94E-01 1.02E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.79923E+00 kpt; spin; max resid(k); each band:
7.37E-01 7.78E-01 4.80E+00 1.63E-01 2.10E+00 9.34E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.31075E+00 kpt; spin; max resid(k); each band:
4.37E-01 6.36E-01 5.29E-01 6.31E+00 5.54E-01 3.57E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.62076E+00 kpt; spin; max resid(k); each band:
8.50E-01 2.62E+00 9.62E-01 1.53E+00 2.31E+00 1.23E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.07724E+00 kpt; spin; max resid(k); each band:
2.79E+00 5.28E-01 3.08E+00 3.31E-01 1.38E+00 1.61E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 5.18370E+00 kpt; spin; max resid(k); each band:
5.92E-01 1.73E+00 2.88E+00 3.73E-01 5.18E+00 4.50E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 5.78461E+00 kpt; spin; max resid(k); each band:
3.46E-01 7.27E-01 3.48E+00 5.78E+00 2.96E-01 7.61E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.10076E+00 kpt; spin; max resid(k); each band:
9.09E-01 1.15E+00 5.10E+00 1.88E-01 2.31E+00 1.29E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 2.83545E+00 kpt; spin; max resid(k); each band:
2.84E+00 5.38E-01 2.76E+00 3.32E-01 1.38E+00 1.78E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.17347E+00 kpt; spin; max resid(k); each band:
9.09E-01 1.08E+00 5.17E+00 1.88E-01 2.31E+00 1.25E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.05270E+00 kpt; spin; max resid(k); each band:
5.59E-01 2.70E-01 3.89E+00 5.05E+00 2.27E-01 7.75E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 3.08948E+00 kpt; spin; max resid(k); each band:
9.56E-01 3.09E+00 9.60E-01 1.69E+00 2.53E+00 1.20E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 4.37121E+00 kpt; spin; max resid(k); each band:
2.96E+00 2.82E-01 4.37E+00 1.15E+00 2.13E-01 5.22E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 3.08976E+00 kpt; spin; max resid(k); each band:
9.56E-01 3.09E+00 9.60E-01 1.69E+00 2.53E+00 1.20E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 6.31075E+00 kpt; spin; max resid(k); each band:
4.37E-01 6.36E-01 5.29E-01 6.31E+00 5.54E-01 3.57E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.62076E+00 kpt; spin; max resid(k); each band:
8.50E-01 2.62E+00 9.62E-01 1.53E+00 2.31E+00 1.23E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 3.07724E+00 kpt; spin; max resid(k); each band:
2.79E+00 5.28E-01 3.08E+00 3.31E-01 1.38E+00 1.61E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 5.18370E+00 kpt; spin; max resid(k); each band:
5.92E-01 1.73E+00 2.88E+00 3.73E-01 5.18E+00 4.50E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 4.84332E+00 kpt; spin; max resid(k); each band:
5.11E-01 2.91E-01 3.41E+00 4.84E+00 3.00E-01 6.67E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 4.69735E+00 kpt; spin; max resid(k); each band:
5.87E-01 1.56E+00 2.46E+00 3.93E-01 4.70E+00 4.49E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 6.43700E+00 kpt; spin; max resid(k); each band:
1.10E+00 8.94E-01 6.44E+00 1.62E-01 1.94E-01 6.01E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 4.69823E+00 kpt; spin; max resid(k); each band:
5.87E-01 1.56E+00 2.46E+00 3.93E-01 4.70E+00 4.49E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 6.31075E+00 kpt; spin; max resid(k); each band:
4.37E-01 6.36E-01 5.29E-01 6.31E+00 5.54E-01 3.57E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 5.18301E+00 kpt; spin; max resid(k); each band:
5.92E-01 1.73E+00 2.88E+00 3.73E-01 5.18E+00 4.50E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 3.07724E+00 kpt; spin; max resid(k); each band:
2.79E+00 5.28E-01 3.08E+00 3.31E-01 1.38E+00 1.61E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.62100E+00 kpt; spin; max resid(k); each band:
8.50E-01 2.62E+00 9.62E-01 1.53E+00 2.31E+00 1.23E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 5.68973E+00 kpt; spin; max resid(k); each band:
3.30E-01 7.49E-01 4.01E+00 5.69E+00 3.09E-01 7.92E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 4.30454E+00 kpt; spin; max resid(k); each band:
8.31E-01 2.90E+00 4.30E+00 1.42E+00 2.37E-01 2.35E+00-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.13030778E+00 eigvalue= -2.18570858E-03 local= -5.57746282E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.95806460E-01 Hartree= 2.70872907E+00 xc= -1.43506074E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.75737987E+00 enl0= 4.93734785E-01 enl1= -7.31350895E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.21415664E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.81598492E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18645552E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.6772651929E+00 Ha. Also 2DEtotal= -0.184293231387E+02 eV
(2DErelax= -4.2141566418E+00 Ha. 2DEnonrelax= 3.5368914489E+00 Ha)
( non-var. 2DEtotal : -6.1776625490E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 24 44
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 27 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 37 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 40 49
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 41 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 43 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 45 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 46 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 47 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 48 46
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 49 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 50 49
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 8.470E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3643E+00; max= 8.4702E+00
0.0000 0.0000 0.0000 1 8.47022E+00 kpt; spin; max resid(k); each band:
1.41E-01 3.86E+00 8.47E+00 3.83E+00 3.47E-01 6.86E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.91510E+00 kpt; spin; max resid(k); each band:
2.80E-01 8.23E-01 3.96E+00 5.92E+00 4.27E-01 6.83E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.74404E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.60E-01 4.06E+00 5.74E+00 3.80E-01 3.87E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 5.91510E+00 kpt; spin; max resid(k); each band:
2.80E-01 8.23E-01 3.96E+00 5.92E+00 4.27E-01 6.83E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.35928E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 3.35933E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 4.12125E+00 kpt; spin; max resid(k); each band:
2.90E+00 3.41E-01 4.12E+00 1.20E+00 2.01E-01 6.31E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.68415E+00 kpt; spin; max resid(k); each band:
2.68E+00 6.78E-01 1.69E+00 2.60E+00 6.71E-01 1.00E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 4.12125E+00 kpt; spin; max resid(k); each band:
2.90E+00 3.41E-01 4.12E+00 1.20E+00 2.01E-01 6.31E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 2.68416E+00 kpt; spin; max resid(k); each band:
2.68E+00 6.78E-01 1.69E+00 2.60E+00 6.71E-01 1.00E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 4.29117E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 3.35933E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.35933E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.83392E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 5.83393E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.90949E+00 kpt; spin; max resid(k); each band:
1.01E+00 2.91E+00 9.38E-01 1.66E+00 2.52E+00 1.15E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 7.05677E+00 kpt; spin; max resid(k); each band:
1.22E+00 3.13E+00 1.29E+00 4.58E-01 3.27E+00 7.06E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.90949E+00 kpt; spin; max resid(k); each band:
1.01E+00 2.91E+00 9.38E-01 1.66E+00 2.52E+00 1.15E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.52951E+00 kpt; spin; max resid(k); each band:
8.98E-01 4.53E+00 8.86E-01 1.60E-01 1.68E+00 2.91E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.87677E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.87678E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.72910E+00 kpt; spin; max resid(k); each band:
8.17E-01 2.55E+00 3.73E+00 1.39E+00 2.40E-01 2.09E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.11718E+00 kpt; spin; max resid(k); each band:
9.55E-01 5.12E+00 1.17E+00 1.96E-01 2.16E+00 3.32E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.89893E+00 kpt; spin; max resid(k); each band:
6.45E-01 1.91E+00 2.91E+00 4.00E-01 5.90E+00 4.42E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.14215E+00 kpt; spin; max resid(k); each band:
9.55E-01 1.15E+00 5.14E+00 1.96E-01 2.16E+00 1.22E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.27344E+00 kpt; spin; max resid(k); each band:
6.35E-01 1.65E-01 4.08E+00 5.27E+00 3.38E-01 4.19E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 6.85878E+00 kpt; spin; max resid(k); each band:
4.85E-01 6.63E-01 4.49E-01 6.86E+00 4.68E-01 3.36E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 5.27344E+00 kpt; spin; max resid(k); each band:
6.35E-01 1.65E-01 4.08E+00 5.27E+00 3.38E-01 4.19E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 6.85879E+00 kpt; spin; max resid(k); each band:
4.85E-01 6.63E-01 4.49E-01 6.86E+00 4.68E-01 3.36E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.73405E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.73401E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 4.76954E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 4.76954E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.68130E+00 kpt; spin; max resid(k); each band:
2.77E+00 2.95E-01 3.68E+00 1.01E+00 2.18E-01 3.27E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.87006E+00 kpt; spin; max resid(k); each band:
2.87E+00 5.98E-01 2.56E+00 3.95E-01 1.46E+00 1.66E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.44849E+00 kpt; spin; max resid(k); each band:
1.80E+00 4.45E+00 1.86E+00 1.81E-01 1.55E-01 8.82E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.87006E+00 kpt; spin; max resid(k); each band:
2.87E+00 5.98E-01 2.56E+00 3.95E-01 1.46E+00 1.66E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.73405E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 4.76949E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 4.76954E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.73405E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 5.83392E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 5.83393E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10192510E+00 eigvalue= -3.41780683E-03 local= -4.57615430E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.93764311E+00 Hartree= 1.89139250E+00 xc= -1.82255252E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.55401563E+00 enl0= 3.72559176E-01 enl1= -1.63303249E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.75637515E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.52402024E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18217639E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.1882638682E+01 Ha. Also 2DEtotal= -0.512292038410E+02 eV
(2DErelax= -3.7563751499E+00 Ha. 2DEnonrelax= 1.8737364681E+00 Ha)
( non-var. 2DEtotal : -1.8226044355E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 1 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 3 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 5 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 6 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 7 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 8 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 13 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 14 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 15 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 16 52
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 17 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 18 52
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 19 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 20 49
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 22 55
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 24 44
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 25 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 26 46
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 27 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 28 49
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 37 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 38 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 39 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 40 49
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 41 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 43 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 45 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 46 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 47 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 48 46
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 49 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 50 49
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.156E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3689E+00; max= 1.1558E+01
0.0000 0.0000 0.0000 1 1.15582E+01 kpt; spin; max resid(k); each band:
1.41E-01 1.16E+01 2.09E+00 2.51E+00 7.03E-01 3.02E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.91510E+00 kpt; spin; max resid(k); each band:
2.80E-01 8.23E-01 3.96E+00 5.92E+00 4.27E-01 6.83E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.74404E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.60E-01 4.06E+00 5.74E+00 3.80E-01 3.87E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 5.91510E+00 kpt; spin; max resid(k); each band:
2.80E-01 8.23E-01 3.96E+00 5.92E+00 4.27E-01 6.83E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.83392E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 5.83393E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.27344E+00 kpt; spin; max resid(k); each band:
6.35E-01 1.65E-01 4.08E+00 5.27E+00 3.38E-01 4.19E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 6.85878E+00 kpt; spin; max resid(k); each band:
4.85E-01 6.63E-01 4.49E-01 6.86E+00 4.68E-01 3.36E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 5.27344E+00 kpt; spin; max resid(k); each band:
6.35E-01 1.65E-01 4.08E+00 5.27E+00 3.38E-01 4.19E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 6.85879E+00 kpt; spin; max resid(k); each band:
4.85E-01 6.63E-01 4.49E-01 6.86E+00 4.68E-01 3.36E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 5.83392E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 5.83393E+00 kpt; spin; max resid(k); each band:
2.69E-01 7.32E-01 4.32E+00 5.83E+00 3.89E-01 6.66E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 6.72993E+00 kpt; spin; max resid(k); each band:
4.11E-01 7.50E-01 4.27E-01 6.73E+00 5.66E-01 3.54E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 3.35928E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.35933E+00 kpt; spin; max resid(k); each band:
9.77E-01 3.36E+00 1.11E+00 1.67E+00 2.75E+00 1.35E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.90949E+00 kpt; spin; max resid(k); each band:
1.01E+00 2.91E+00 9.38E-01 1.66E+00 2.52E+00 1.15E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 9.47118E+00 kpt; spin; max resid(k); each band:
4.18E+00 6.87E-01 7.83E-01 4.58E-01 9.47E+00 1.92E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.90949E+00 kpt; spin; max resid(k); each band:
1.01E+00 2.91E+00 9.38E-01 1.66E+00 2.52E+00 1.15E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 4.52951E+00 kpt; spin; max resid(k); each band:
8.98E-01 4.53E+00 8.86E-01 1.60E-01 1.68E+00 2.91E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.73405E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.73401E+00 kpt; spin; max resid(k); each band:
9.16E-01 2.73E+00 8.07E-01 1.57E+00 2.30E+00 1.09E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 4.76954E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 4.76954E+00 kpt; spin; max resid(k); each band:
6.23E-01 1.89E+00 2.87E+00 3.13E-01 4.77E+00 4.86E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.72910E+00 kpt; spin; max resid(k); each band:
8.17E-01 2.55E+00 3.73E+00 1.39E+00 2.40E-01 2.09E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.06882E+00 kpt; spin; max resid(k); each band:
9.55E-01 1.22E+00 5.07E+00 1.96E-01 2.16E+00 1.25E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.89893E+00 kpt; spin; max resid(k); each band:
6.45E-01 1.91E+00 2.91E+00 4.00E-01 5.90E+00 4.42E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.14215E+00 kpt; spin; max resid(k); each band:
9.55E-01 5.14E+00 1.15E+00 1.96E-01 2.16E+00 3.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 4.12125E+00 kpt; spin; max resid(k); each band:
2.90E+00 3.41E-01 4.12E+00 1.20E+00 2.01E-01 6.31E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.68415E+00 kpt; spin; max resid(k); each band:
2.68E+00 6.78E-01 1.69E+00 2.60E+00 6.71E-01 1.00E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 4.12125E+00 kpt; spin; max resid(k); each band:
2.90E+00 3.41E-01 4.12E+00 1.20E+00 2.01E-01 6.31E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 2.68416E+00 kpt; spin; max resid(k); each band:
2.68E+00 6.78E-01 1.69E+00 2.60E+00 6.71E-01 1.00E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.87677E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.87678E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.68130E+00 kpt; spin; max resid(k); each band:
2.77E+00 3.29E-01 3.68E+00 1.01E+00 2.18E-01 4.47E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.87006E+00 kpt; spin; max resid(k); each band:
2.87E+00 5.98E-01 2.56E+00 3.95E-01 1.46E+00 1.66E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 6.10502E+00 kpt; spin; max resid(k); each band:
6.11E+00 8.84E-01 1.13E+00 1.81E-01 1.55E-01 8.82E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.87006E+00 kpt; spin; max resid(k); each band:
2.87E+00 5.98E-01 2.56E+00 3.95E-01 1.46E+00 1.66E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 2.87678E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 2.87677E+00 kpt; spin; max resid(k); each band:
2.88E+00 5.51E-01 2.85E+00 4.12E-01 1.46E+00 1.65E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.59437E+00 kpt; spin; max resid(k); each band:
2.50E+00 6.36E-01 1.70E+00 2.59E+00 7.55E-01 1.12E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 4.29121E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 4.29117E+00 kpt; spin; max resid(k); each band:
9.25E-01 2.67E+00 4.29E+00 1.47E+00 2.55E-01 2.24E+00-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10192510E+00 eigvalue= -3.41780685E-03 local= -4.57615431E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.93764311E+00 Hartree= 1.89139250E+00 xc= -1.82255252E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.55401563E+00 enl0= 3.72559177E-01 enl1= -1.63303249E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.75637515E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 1.52402024E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18217639E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= -0.1882638679E+01 Ha. Also 2DEtotal= -0.512292037519E+02 eV
(2DErelax= -3.7563751466E+00 Ha. 2DEnonrelax= 1.8737364681E+00 Ha)
( non-var. 2DEtotal : -1.8226044338E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.6177726058 0.0000000000
1 1 2 1 0.8402842591 0.0000000007
1 1 3 1 0.8402842609 0.0000000008
2 1 1 1 0.8257931236 0.0000000000
2 1 2 1 -1.8226100192 0.0000000000
2 1 3 1 0.1420306676 -0.0000000002
3 1 1 1 0.8257931229 0.0000000011
3 1 2 1 0.1420306683 -0.0000000009
3 1 3 1 -1.8226100176 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0824689075 -0.0000000000
1 1 2 1 -0.0007113706 0.0000000000
1 1 3 1 -0.0007113706 0.0000000000
2 1 1 1 -0.0000002657 0.0000000000
2 1 2 1 -0.0189982422 0.0000000000
2 1 3 1 0.0292058996 0.0000000000
3 1 1 1 -0.0000002658 0.0000000000
3 1 2 1 0.0292058997 0.0000000000
3 1 3 1 -0.0189982423 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
-2.553061E-03 -1.951871E-03 8.983180E-04
Phonon frequencies in cm-1 :
- -5.603322E+02 -4.283862E+02 1.971580E+02
================================================================================
== DATASET 9 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.5000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.80808
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 5 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 8 46
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 13 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 59 46, make ikpt,npw= 17 46
- newkpt: read input wf with ikpt,npw= 60 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 57 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 58 46, make ikpt,npw= 20 46
- newkpt: read input wf with ikpt,npw= 63 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 64 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 61 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 62 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 28 52
- newkpt: read input wf with ikpt,npw= 55 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 56 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 53 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 54 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 39 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 40 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 42 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 43 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 44 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 46 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 47 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 49 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 50 46
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.072E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3685E+00; max= 1.0720E+01
0.0000 0.0000 0.0000 1 1.07204E+01 kpt; spin; max resid(k); each band:
2.81E-01 2.17E+00 1.91E+00 1.07E+01 3.29E-01 4.73E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.87239E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 3.87236E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 2.84276E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 3.87236E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 4.09203E+00 kpt; spin; max resid(k); each band:
6.03E-01 7.08E-01 4.09E+00 3.49E-01 1.62E+00 1.64E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 5.43285E+00 kpt; spin; max resid(k); each band:
1.02E+00 1.09E+00 5.43E+00 1.63E-01 2.41E+00 1.09E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 5.51890E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 5.97993E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.37884E+00 kpt; spin; max resid(k); each band:
1.02E+00 1.15E+00 5.38E+00 1.63E-01 2.41E+00 1.11E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.43284E+00 kpt; spin; max resid(k); each band:
1.02E+00 1.09E+00 5.43E+00 1.63E-01 2.41E+00 1.09E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 5.51890E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 5.36537E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 6.72698E+00 kpt; spin; max resid(k); each band:
1.04E+00 8.95E-01 6.73E+00 2.23E-01 2.23E-01 5.62E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 5.51898E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 6.77422E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.26458021E+00 eigvalue= -7.12024139E-03 local= -5.78404361E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82298000E-01 Hartree= 3.23873722E-02 xc= -3.85244129E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.29019262E-01 enl0= 4.81201494E-01 enl1= -4.17589533E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.91045801E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.7945807621E+00 Ha. Also 2DEtotal= 0.216216421248E+02 eV
(2DErelax= -1.9104580077E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.5824010245E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 5 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 8 46
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 13 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 59 46, make ikpt,npw= 17 46
- newkpt: read input wf with ikpt,npw= 60 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 57 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 58 46, make ikpt,npw= 20 46
- newkpt: read input wf with ikpt,npw= 63 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 64 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 61 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 62 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 28 52
- newkpt: read input wf with ikpt,npw= 55 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 56 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 53 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 54 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 39 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 40 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 42 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 43 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 44 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 46 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 47 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 49 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 50 46
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.956E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4076E+00; max= 7.9563E+00
0.0000 0.0000 0.0000 1 7.95629E+00 kpt; spin; max resid(k); each band:
1.54E-01 3.42E+00 7.96E+00 3.42E+00 3.53E-01 6.97E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 2.84276E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.87239E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.87236E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 5.97993E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 6.19401E+00 kpt; spin; max resid(k); each band:
1.20E+00 2.96E+00 1.24E+00 3.49E-01 2.70E+00 6.19E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 5.43220E+00 kpt; spin; max resid(k); each band:
1.02E+00 5.43E+00 1.09E+00 1.63E-01 2.41E+00 3.27E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.87236E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.37948E+00 kpt; spin; max resid(k); each band:
1.02E+00 5.38E+00 1.14E+00 1.63E-01 2.41E+00 3.25E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.51890E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.43284E+00 kpt; spin; max resid(k); each band:
1.02E+00 1.09E+00 5.43E+00 1.63E-01 2.41E+00 1.09E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 5.36537E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 6.77422E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 4.89010E+00 kpt; spin; max resid(k); each band:
1.85E+00 4.89E+00 1.92E+00 2.23E-01 2.23E-01 5.62E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 5.51890E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 5.51898E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 3.17016E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 5.97993E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.25624765E+00 eigvalue= -7.63364182E-03 local= -5.75830567E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82297969E-01 Hartree= 3.23873736E-02 xc= -3.85244139E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.35369670E-01 enl0= 4.81201494E-01 enl1= -4.17614299E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.91062746E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.7944113056E+00 Ha. Also 2DEtotal= 0.216170309796E+02 eV
(2DErelax= -1.9106274641E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.5811625697E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 1 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 2 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 4 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 5 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 8 46
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 13 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 14 46
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 59 46, make ikpt,npw= 17 46
- newkpt: read input wf with ikpt,npw= 60 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 57 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 58 46, make ikpt,npw= 20 46
- newkpt: read input wf with ikpt,npw= 63 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 64 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 61 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 62 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 51 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 52 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 27 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 28 52
- newkpt: read input wf with ikpt,npw= 55 46, make ikpt,npw= 29 46
- newkpt: read input wf with ikpt,npw= 56 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 53 52, make ikpt,npw= 31 52
- newkpt: read input wf with ikpt,npw= 54 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 39 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 40 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 42 52
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 43 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 44 52
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 46 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 47 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 49 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 50 46
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.072E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4123E+00; max= 1.0720E+01
0.0000 0.0000 0.0000 1 1.07203E+01 kpt; spin; max resid(k); each band:
2.03E-01 1.07E+01 1.91E+00 2.17E+00 7.39E-01 3.25E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 5.97993E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 5.36536E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 6.77423E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 5.36537E+00 kpt; spin; max resid(k); each band:
7.68E-01 3.70E-01 3.63E+00 5.37E+00 3.01E-01 7.10E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 6.77422E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 5.97992E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 5.97993E+00 kpt; spin; max resid(k); each band:
3.75E-01 8.25E-01 3.68E+00 5.98E+00 3.29E-01 8.45E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 6.77422E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 6.77422E+00 kpt; spin; max resid(k); each band:
5.25E-01 7.10E-01 6.17E-01 6.77E+00 6.55E-01 3.46E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 8.37961E+00 kpt; spin; max resid(k); each band:
4.09E+00 7.08E-01 6.03E-01 3.49E-01 8.38E+00 1.64E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 5.43220E+00 kpt; spin; max resid(k); each band:
1.02E+00 5.43E+00 1.09E+00 1.63E-01 2.41E+00 3.27E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 3.16997E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 3.16994E+00 kpt; spin; max resid(k); each band:
1.07E+00 3.17E+00 9.57E-01 1.66E+00 2.72E+00 1.34E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.87205E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 5.37884E+00 kpt; spin; max resid(k); each band:
1.02E+00 1.15E+00 5.38E+00 1.63E-01 2.41E+00 1.11E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 5.51818E+00 kpt; spin; max resid(k); each band:
6.23E-01 2.18E+00 2.98E+00 4.87E-01 5.52E+00 5.42E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 5.43226E+00 kpt; spin; max resid(k); each band:
1.02E+00 5.43E+00 1.09E+00 1.63E-01 2.41E+00 3.27E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 2.84276E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 2.84275E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 3.92884E+00 kpt; spin; max resid(k); each band:
3.26E+00 3.19E-01 3.93E+00 1.48E+00 3.06E-01 5.33E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 6.72538E+00 kpt; spin; max resid(k); each band:
6.73E+00 8.95E-01 1.04E+00 2.23E-01 2.23E-01 5.62E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.84276E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 2.94072E+00 kpt; spin; max resid(k); each band:
2.94E+00 5.80E-01 2.89E+00 4.11E-01 1.53E+00 1.75E+00-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 2.84276E+00 kpt; spin; max resid(k); each band:
2.84E+00 6.73E-01 1.57E+00 2.53E+00 7.09E-01 1.17E+00-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.87239E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.87236E+00 kpt; spin; max resid(k); each band:
8.00E-01 2.68E+00 3.87E+00 1.51E+00 3.12E-01 2.22E+00-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.25941610E+00 eigvalue= -7.43918720E-03 local= -5.76803384E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.82297998E-01 Hartree= 3.23873726E-02 xc= -3.85244134E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.32949142E-01 enl0= 4.81201489E-01 enl1= -4.17604154E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.91055643E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -9.50673008E-01 fr.nonlo= 2.73444553E+00 Ewald= 9.84193471E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.18706784E-01 frxc 2 = 5.57795565E-02
Resulting in :
2DEtotal= 0.7944823425E+00 Ha. Also 2DEtotal= 0.216189639928E+02 eV
(2DErelax= -1.9105564272E+00 Ha. 2DEnonrelax= 2.7050387697E+00 Ha)
( non-var. 2DEtotal : 8.5816699896E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8582219787 0.0000000000
1 1 2 1 -0.2858536700 -0.0000000000
1 1 3 1 -0.2862828334 0.0000000000
2 1 1 1 -0.2858716724 -0.0000000000
2 1 2 1 0.8580981332 0.0000000000
2 1 3 1 -0.2860670615 0.0000000000
3 1 1 1 -0.2861836955 0.0000000000
3 1 2 1 -0.2861276097 -0.0000000000
3 1 3 1 0.8581488752 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0280703040 0.0000000000
1 1 2 1 0.0000006489 0.0000000000
1 1 3 1 -0.0000020817 -0.0000000000
2 1 1 1 -0.0000028275 -0.0000000000
2 1 2 1 0.0280666724 0.0000000000
2 1 3 1 0.0000013986 -0.0000000000
3 1 1 1 -0.0000025869 0.0000000000
3 1 2 1 0.0000000101 0.0000000000
3 1 3 1 0.0280836130 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
1.489368E-03 1.489469E-03 1.489837E-03
Phonon frequencies in cm-1 :
- 3.268785E+02 3.269006E+02 3.269815E+02
================================================================================
== DATASET 10 ==================================================================
- nproc = 1
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
Unit cell volume ucvol= 1.3009727E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.02897
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 03-Li.psp
- pspatm: opening atomic psp file 03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
2) idir= 2 ipert= 2
3) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067078599445 -5.007E+01 9.493E-01 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 9.493E-01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.8052E-02; max= 9.4931E-01
0.0000 0.0000 0.0000 1 9.49310E-01 kpt; spin; max resid(k); each band:
4.99E-02 3.21E-01 2.63E-01 2.32E-01 8.73E-01 9.49E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 2.21150E-01 kpt; spin; max resid(k); each band:
1.11E-02 1.15E-01 6.96E-02 1.16E-01 6.78E-03 2.21E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 8.41325E-01 kpt; spin; max resid(k); each band:
1.14E-02 1.46E-02 1.28E-02 1.19E-01 4.57E-01 8.41E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 1.71887E-01 kpt; spin; max resid(k); each band:
4.07E-02 1.93E-02 1.01E-01 4.58E-03 1.72E-01 6.84E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 9.50686E-02 kpt; spin; max resid(k); each band:
4.71E-02 4.29E-02 3.21E-02 9.46E-02 2.75E-02 9.51E-02-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 6.34115E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.04E-02 4.50E-02 3.46E-03 2.71E-01 6.34E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 2.51523E-01 kpt; spin; max resid(k); each band:
1.33E-02 8.84E-02 4.20E-02 1.38E-01 2.52E-01 4.24E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 6.79333E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.27E-02 4.27E-02 3.46E-03 2.71E-01 6.79E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 2.22843E-01 kpt; spin; max resid(k); each band:
2.38E-02 4.81E-02 2.30E-02 2.23E-01 1.76E-02 1.08E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 1.73161E-01 kpt; spin; max resid(k); each band:
1.21E-02 5.19E-02 1.84E-02 9.06E-02 1.73E-01 2.98E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 5.50124E-01 kpt; spin; max resid(k); each band:
1.96E-02 3.26E-02 4.06E-02 7.24E-03 2.49E-03 5.50E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.73161E-01 kpt; spin; max resid(k); each band:
1.21E-02 5.19E-02 1.84E-02 9.06E-02 1.73E-01 2.98E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9816132988E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.36827 0.44957 0.44957 0.48374 0.07476 -0.46259 -0.46259 1.16132
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.46738 -0.19185 0.45353 0.44088 0.41706 1.41949 -1.39831 -0.66701
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.19134645E-02 eigvalue= 5.56938788E-04 local= -1.56761094E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15524013E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 2.75631296E-03 enl1= 1.53898561E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00670786E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006707860E+02 Ha. Also 2DEtotal= -0.136239449452E+04 eV
( non-var. 2DEtotal : -5.0067078599E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067078592029 -5.007E+01 2.493E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.493E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8220E-02; max= 2.4928E+00
0.0000 0.0000 0.0000 1 9.18191E-01 kpt; spin; max resid(k); each band:
4.99E-02 2.03E-01 3.59E-01 2.03E-01 9.18E-01 2.98E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.21150E-01 kpt; spin; max resid(k); each band:
1.11E-02 1.15E-01 6.96E-02 1.16E-01 6.78E-03 2.21E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 9.50686E-02 kpt; spin; max resid(k); each band:
4.71E-02 4.29E-02 3.21E-02 9.46E-02 2.75E-02 9.51E-02-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 1.14360E+00 kpt; spin; max resid(k); each band:
1.73E-02 1.17E-02 1.73E-02 1.19E-01 7.81E-01 1.14E+00-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 6.79331E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.27E-02 4.27E-02 3.46E-03 2.71E-01 6.79E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 2.51523E-01 kpt; spin; max resid(k); each band:
1.33E-02 8.84E-02 4.20E-02 1.38E-01 2.52E-01 4.24E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 2.49284E+00 kpt; spin; max resid(k); each band:
4.07E-02 1.00E-01 2.04E-02 4.58E-03 1.72E-01 2.49E+00-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 6.79337E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.27E-02 4.27E-02 3.46E-03 2.71E-01 6.79E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 2.22843E-01 kpt; spin; max resid(k); each band:
2.38E-02 4.81E-02 2.30E-02 2.23E-01 1.76E-02 1.08E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 1.73161E-01 kpt; spin; max resid(k); each band:
1.21E-02 5.19E-02 1.84E-02 9.06E-02 1.73E-01 2.98E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 3.11915E-01 kpt; spin; max resid(k); each band:
2.52E-02 4.24E-02 2.51E-02 1.10E-02 3.61E-03 3.12E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.73161E-01 kpt; spin; max resid(k); each band:
1.21E-02 5.19E-02 1.84E-02 9.06E-02 1.73E-01 2.98E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 9.50686E-02 kpt; spin; max resid(k); each band:
4.71E-02 4.29E-02 3.21E-02 9.46E-02 2.75E-02 9.51E-02-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9816132984E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.36827 0.44957 0.44957 0.48374 0.07476 -0.46259 -0.46259 1.16132
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.46738 -0.19185 0.45353 0.44088 0.41706 1.41949 -1.39831 -0.66701
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.19134646E-02 eigvalue= 5.56938788E-04 local= -1.56761094E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15524013E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 2.75631293E-03 enl1= 1.53898561E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00670786E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006707859E+02 Ha. Also 2DEtotal= -0.136239449432E+04 eV
( non-var. 2DEtotal : -5.0067078592E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t90o_DS6_WFK
- newkpt: read input wf with ikpt,npw= 1 28, make ikpt,npw= 1 55
- newkpt: read input wf with ikpt,npw= 2 52, make ikpt,npw= 2 52
- newkpt: read input wf with ikpt,npw= 3 24, make ikpt,npw= 3 48
- newkpt: read input wf with ikpt,npw= 4 52, make ikpt,npw= 4 52
- newkpt: read input wf with ikpt,npw= 5 52, make ikpt,npw= 5 52
- newkpt: read input wf with ikpt,npw= 6 49, make ikpt,npw= 6 49
- newkpt: read input wf with ikpt,npw= 7 49, make ikpt,npw= 7 49
- newkpt: read input wf with ikpt,npw= 8 52, make ikpt,npw= 8 52
- newkpt: read input wf with ikpt,npw= 9 24, make ikpt,npw= 9 48
- newkpt: read input wf with ikpt,npw= 10 49, make ikpt,npw= 10 49
- newkpt: read input wf with ikpt,npw= 11 24, make ikpt,npw= 11 48
- newkpt: read input wf with ikpt,npw= 12 49, make ikpt,npw= 12 49
- newkpt: read input wf with ikpt,npw= 13 52, make ikpt,npw= 13 52
- newkpt: read input wf with ikpt,npw= 14 52, make ikpt,npw= 14 52
- newkpt: read input wf with ikpt,npw= 15 49, make ikpt,npw= 15 49
- newkpt: read input wf with ikpt,npw= 16 49, make ikpt,npw= 16 49
- newkpt: read input wf with ikpt,npw= 17 52, make ikpt,npw= 17 52
- newkpt: read input wf with ikpt,npw= 18 49, make ikpt,npw= 18 49
- newkpt: read input wf with ikpt,npw= 19 49, make ikpt,npw= 19 49
- newkpt: read input wf with ikpt,npw= 20 52, make ikpt,npw= 20 52
- newkpt: read input wf with ikpt,npw= 21 49, make ikpt,npw= 21 49
- newkpt: read input wf with ikpt,npw= 22 44, make ikpt,npw= 22 44
- newkpt: read input wf with ikpt,npw= 23 49, make ikpt,npw= 23 49
- newkpt: read input wf with ikpt,npw= 24 55, make ikpt,npw= 24 55
- newkpt: read input wf with ikpt,npw= 25 49, make ikpt,npw= 25 49
- newkpt: read input wf with ikpt,npw= 26 49, make ikpt,npw= 26 49
- newkpt: read input wf with ikpt,npw= 27 46, make ikpt,npw= 27 46
- newkpt: read input wf with ikpt,npw= 28 46, make ikpt,npw= 28 46
- newkpt: read input wf with ikpt,npw= 29 52, make ikpt,npw= 29 52
- newkpt: read input wf with ikpt,npw= 30 55, make ikpt,npw= 30 55
- newkpt: read input wf with ikpt,npw= 31 46, make ikpt,npw= 31 46
- newkpt: read input wf with ikpt,npw= 32 55, make ikpt,npw= 32 55
- newkpt: read input wf with ikpt,npw= 33 24, make ikpt,npw= 33 48
- newkpt: read input wf with ikpt,npw= 34 49, make ikpt,npw= 34 49
- newkpt: read input wf with ikpt,npw= 35 24, make ikpt,npw= 35 48
- newkpt: read input wf with ikpt,npw= 36 49, make ikpt,npw= 36 49
- newkpt: read input wf with ikpt,npw= 37 49, make ikpt,npw= 37 49
- newkpt: read input wf with ikpt,npw= 38 49, make ikpt,npw= 38 49
- newkpt: read input wf with ikpt,npw= 39 46, make ikpt,npw= 39 46
- newkpt: read input wf with ikpt,npw= 40 46, make ikpt,npw= 40 46
- newkpt: read input wf with ikpt,npw= 41 24, make ikpt,npw= 41 48
- newkpt: read input wf with ikpt,npw= 42 46, make ikpt,npw= 42 46
- newkpt: read input wf with ikpt,npw= 43 19, make ikpt,npw= 43 38
- newkpt: read input wf with ikpt,npw= 44 46, make ikpt,npw= 44 46
- newkpt: read input wf with ikpt,npw= 45 49, make ikpt,npw= 45 49
- newkpt: read input wf with ikpt,npw= 46 46, make ikpt,npw= 46 46
- newkpt: read input wf with ikpt,npw= 47 46, make ikpt,npw= 47 46
- newkpt: read input wf with ikpt,npw= 48 49, make ikpt,npw= 48 49
- newkpt: read input wf with ikpt,npw= 49 52, make ikpt,npw= 49 52
- newkpt: read input wf with ikpt,npw= 50 52, make ikpt,npw= 50 52
- newkpt : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.000000E+00 and 1.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 2 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 3 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 4 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 5 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 6 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 7 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 8 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 9 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 10 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 11 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 12 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 13 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 14 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 15 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 16 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 17 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 18 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 19 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 20 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 21 by node 0
P newkpt: treating 8 bands with npw= 44 for ikpt= 22 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 23 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 24 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 25 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 26 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 27 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 28 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 29 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 30 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 31 by node 0
P newkpt: treating 8 bands with npw= 55 for ikpt= 32 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 33 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 34 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 35 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 36 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 37 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 38 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 39 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 40 by node 0
P newkpt: treating 8 bands with npw= 48 for ikpt= 41 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 42 by node 0
P newkpt: treating 8 bands with npw= 38 for ikpt= 43 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 44 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 45 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 46 by node 0
P newkpt: treating 8 bands with npw= 46 for ikpt= 47 by node 0
P newkpt: treating 8 bands with npw= 49 for ikpt= 48 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 49 by node 0
P newkpt: treating 8 bands with npw= 52 for ikpt= 50 by node 0
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -50.067078584630 -5.007E+01 2.516E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.516E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.7135E-02; max= 2.5159E+00
0.0000 0.0000 0.0000 1 8.93734E-01 kpt; spin; max resid(k); each band:
4.99E-02 3.52E-01 1.33E-01 7.14E-02 1.35E-01 8.94E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.0000 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.0000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.0000 1 9.50686E-02 kpt; spin; max resid(k); each band:
4.71E-02 4.29E-02 3.21E-02 9.46E-02 2.75E-02 9.51E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.0000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.0000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.0000 1 2.22843E-01 kpt; spin; max resid(k); each band:
2.38E-02 4.81E-02 2.30E-02 2.23E-01 1.76E-02 1.08E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.0000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.0000 -0.2500 0.0000 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.0000 1 9.50686E-02 kpt; spin; max resid(k); each band:
4.71E-02 4.29E-02 3.21E-02 9.46E-02 2.75E-02 9.51E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.0000 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
-0.2500 -0.2500 0.0000 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.0000 0.0000 0.2500 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.2500 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.2500 1 1.10291E+00 kpt; spin; max resid(k); each band:
1.38E-02 1.34E-02 9.18E-03 1.19E-01 1.10E+00 7.85E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 6.79338E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.27E-02 4.27E-02 3.46E-03 2.71E-01 6.79E-01-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 1.86516E-01 kpt; spin; max resid(k); each band:
3.14E-02 2.50E-02 8.75E-02 4.87E-02 1.87E-01 1.28E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.2500 1 3.99823E-01 kpt; spin; max resid(k); each band:
2.77E-02 1.90E-02 9.75E-02 5.75E-02 6.33E-02 4.00E-01-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.73161E-01 kpt; spin; max resid(k); each band:
1.21E-02 5.19E-02 1.84E-02 9.06E-02 1.73E-01 2.98E-02-1.00E-01-1.00E-01
-0.2500 0.5000 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.2500 1 7.24555E-01 kpt; spin; max resid(k); each band:
3.93E-02 4.50E-02 4.04E-02 3.46E-03 2.71E-01 7.25E-01-1.00E-01-1.00E-01
0.5000 -0.2500 0.2500 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.2500 1 2.51591E+00 kpt; spin; max resid(k); each band:
4.07E-02 1.01E-01 1.93E-02 4.58E-03 1.72E-01 2.52E+00-1.00E-01-1.00E-01
0.0000 0.0000 0.5000 1 2.21150E-01 kpt; spin; max resid(k); each band:
1.11E-02 1.15E-01 6.96E-02 1.16E-01 6.78E-03 2.21E-01-1.00E-01-1.00E-01
0.2500 0.0000 0.5000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.5000 0.0000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
-0.2500 0.0000 0.5000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.0000 0.2500 0.5000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.2500 0.2500 0.5000 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.5000 0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 0.2500 0.5000 1 2.51523E-01 kpt; spin; max resid(k); each band:
1.33E-02 8.84E-02 4.20E-02 1.38E-01 2.52E-01 4.24E-02-1.00E-01-1.00E-01
0.0000 0.5000 0.5000 1 2.83666E-01 kpt; spin; max resid(k); each band:
1.70E-02 8.32E-02 3.84E-02 9.37E-02 7.23E-03 2.84E-01-1.00E-01-1.00E-01
0.2500 0.5000 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.5000 0.5000 0.5000 1 2.09106E-01 kpt; spin; max resid(k); each band:
4.06E-02 3.26E-02 1.96E-02 2.37E-03 2.76E-03 2.09E-01-1.00E-01-1.00E-01
-0.2500 0.5000 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
0.0000 -0.2500 0.5000 1 2.63999E-01 kpt; spin; max resid(k); each band:
3.52E-02 1.32E-02 1.49E-01 6.55E-02 7.00E-02 2.64E-01-1.00E-01-1.00E-01
0.2500 -0.2500 0.5000 1 2.51523E-01 kpt; spin; max resid(k); each band:
1.33E-02 8.84E-02 4.20E-02 1.38E-01 2.52E-01 4.24E-02-1.00E-01-1.00E-01
0.5000 -0.2500 0.5000 1 1.50879E-01 kpt; spin; max resid(k); each band:
1.57E-02 6.14E-02 2.51E-02 1.40E-01 1.51E-01 3.37E-02-1.00E-01-1.00E-01
-0.2500 -0.2500 0.5000 1 4.08907E-01 kpt; spin; max resid(k); each band:
3.92E-02 1.39E-02 1.16E-01 7.11E-02 3.14E-02 4.09E-01-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.03592E-01 kpt; spin; max resid(k); each band:
6.75E-02 1.54E-01 1.39E-01 9.05E-02 1.35E-02 3.04E-01-1.00E-01-1.00E-01
0.2500 0.0000 -0.2500 1 3.66298E-01 kpt; spin; max resid(k); each band:
5.30E-02 9.79E-02 1.11E-01 6.32E-02 2.02E-02 3.66E-01-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
dfpt_looppert : ek2= 3.8745471554E+00
f-sum rule ratio= 2.9816132979E+01
prteigrs : about to open file t90_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 2, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 3, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 5, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 6, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 7, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 8, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
kpt# 9, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
kpt# 10, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
-0.17392 0.24169 0.08878 -0.62992 1.05710 0.40884 -0.15412 1.25083
kpt# 11, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
kpt# 12, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 13, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
kpt# 14, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
kpt# 15, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 16, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 17, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.35300 -1.17196 -0.42689 -0.32361 -0.47882 -0.02474 0.34248 0.66817
kpt# 18, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 19, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
kpt# 20, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 21, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 22, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 23, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 24, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 25, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 26, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
0.17392 -0.24169 -0.08878 0.62992 -1.05710 -0.40884 0.15412 -1.25083
kpt# 27, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.46738 0.19185 -0.45353 -0.44088 -0.41706 -1.41949 1.39831 0.66701
kpt# 28, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 29, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
0.17650 -0.58598 -0.21344 -0.16180 -0.23941 -0.01237 0.17124 0.33409
kpt# 30, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
0.36827 -0.44957 -0.44957 -0.48374 -0.07476 0.46259 0.46259 -1.16132
kpt# 31, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 32, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
kpt# 33, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 34, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 35, nband= 8, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 36, nband= 8, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 37, nband= 8, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
-0.51430 0.70379 0.42300 0.14434 -0.26818 -0.26517 -0.66461 0.79689
kpt# 38, nband= 8, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
-0.34038 0.46209 0.33421 0.77426 -1.32528 -0.67400 -0.51049 -0.45394
kpt# 39, nband= 8, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 40, nband= 8, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
kpt# 41, nband= 8, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
kpt# 42, nband= 8, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
0.23369 0.09593 -0.22676 -0.22044 -0.20853 -0.70974 0.69916 0.33351
kpt# 43, nband= 8, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
kpt# 44, nband= 8, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 45, nband= 8, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
0.51430 -0.70379 -0.42300 -0.14434 0.26818 0.26517 0.66461 -0.79689
kpt# 46, nband= 8, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
kpt# 47, nband= 8, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
-0.23369 -0.09593 0.22676 0.22044 0.20853 0.70974 -0.69916 -0.33351
kpt# 48, nband= 8, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
0.34038 -0.46209 -0.33421 -0.77426 1.32528 0.67400 0.51049 0.45394
kpt# 49, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.35300 1.17196 0.42689 0.32361 0.47882 0.02474 -0.34248 -0.66817
kpt# 50, nband= 8, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
-0.17650 0.58598 0.21344 0.16180 0.23941 0.01237 -0.17124 -0.33409
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.19134646E-02 eigvalue= 5.56938788E-04 local= -1.56761094E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.15524013E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.00175280E+01 enl0= 2.75631289E-03 enl1= 1.53898561E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.00670786E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.5006707858E+02 Ha. Also 2DEtotal= -0.136239449412E+04 eV
( non-var. 2DEtotal : -5.0067078585E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.3840956994E+00 6.3840956994E+00 6.3840956994E+00 Bohr
amu 6.94100000E+00
ecut 4.00000000E+00 Hartree
etotal1 -2.8802236640E-01
etotal2 1.7238366664E-07
etotal3 -1.7950440760E+00
etotal4 8.8309354772E-01
etotal5 -5.0067595332E+01
etotal6 -2.8802236640E-01
etotal10 -5.0067078585E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 112
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 6
getwfk8 6
getwfk9 6
getwfk10 6
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 2
get1den8 3
get1den9 4
get1den10 5
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 -3
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 3 0 0 0 0 9
istwfk2 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk8 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk9 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk10 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptopt10 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.21151562E+01
P mkmem1 8
P mkmem2 64
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 64
P mkmem8 64
P mkmem9 64
P mkmem10 64
P mkqmem1 8
P mkqmem2 64
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 64
P mkqmem8 64
P mkqmem9 64
P mkqmem10 64
P mk1mem1 8
P mk1mem2 64
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 64
P mk1mem8 64
P mk1mem9 64
P mk1mem10 64
natom 1
nband1 8
nband2 8
nband3 8
nband4 8
nband5 8
nband6 8
nband7 8
nband8 8
nband9 8
nband10 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
nbdbuf10 2
ndtset 10
ngfft 10 10 10
nkpt1 8
nkpt2 64
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 64
nkpt8 64
nkpt9 64
nkpt10 64
nline1 4
nline2 4
nline3 4
nline4 4
nline5 4
nline6 1
nline7 1
nline8 1
nline9 1
nline10 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 0
nqpt7 1
nqpt8 1
nqpt9 1
nqpt10 1
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 1
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ4 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ5 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ6 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ10 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.083333 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 0
optdriver7 1
optdriver8 1
optdriver9 1
optdriver10 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 1
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 1
prtwf7 0
prtwf8 0
prtwf9 0
prtwf10 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 5.00000000E-01
qpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 2
rfelfd6 0
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 0
rfphon6 0
rfphon7 1
rfphon8 1
rfphon9 1
rfphon10 0
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 229
strten1 -1.8274570997E-05 -1.8274570997E-05 -1.8274570997E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -1.8274570996E-05 -1.8274570996E-05 -1.8274570996E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -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
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -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
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 1.00000000E-14
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1
wtk1 0.01563 0.18750 0.09375 0.37500 0.03125 0.09375
0.18750 0.01563
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
znucl 3.00000
================================================================================
- Total cpu time (s,m,h): 13.6 0.23 0.004
- Total wall clock time (s,m,h): 13.6 0.23 0.004
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 13.6, wall_time = 13.6
-
- routine cpu % wall % number of calls Gflops
- (-1=no count)
- fourwf%(pot) 3.651 26.9 3.805 28.0 95258 -1.00
- cgwf3-O(npw) 1.662 12.3 1.564 11.5 -1 -1.00
- invars2 1.096 8.1 1.096 8.1 10 -1.00
- projbd 0.842 6.2 0.857 6.3 168006 -1.00
- getghc-other 0.818 6.0 0.800 5.9 -1 -1.00
- nonlop(apply) 0.713 5.3 0.630 4.6 74274 -1.00
- pspini 0.590 4.4 0.590 4.3 10 -1.00
- nonlop(forces) 0.480 3.5 0.496 3.6 40640 -1.00
- inwffil(excl. calls) 0.336 2.5 0.339 2.5 82 -1.00
- vtowfk3(contrib) 0.294 2.2 0.350 2.6 -1 -1.00
- abinit(2) 0.251 1.9 0.251 1.8 1 -1.00
- vtorho3-kpt loop 0.190 1.4 0.193 1.4 94 -1.00
- newkpt(excl. rwwf ) 0.170 1.3 0.171 1.3 -1 -1.00
- vtowfk3 (1) 0.160 1.2 0.125 0.9 4159 -1.00
- fourwf%(G->r) 0.129 1.0 0.142 1.0 5595 -1.00
- timing timab 0.120 0.9 0.120 0.9 9 -1.00
- status 0.101 0.7 0.076 0.6 6439 -1.00
- others (87) 0.420 3.1 0.426 3.1 -1 -1.00
-<END_TIMER>
-
- subtotal 12.022 88.7 12.031 88.5
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 13.6, wall_time = 13.6
-
- routine cpu % wall % number of calls Gflops
- (-1=no count)
- fourwf%(pot) 3.651 26.9 3.805 28.0 95258 -1.00
- cgwf3-O(npw) 1.662 12.3 1.564 11.5 -1 -1.00
- invars2 1.096 8.1 1.096 8.1 10 -1.00
- projbd 0.842 6.2 0.857 6.3 168006 -1.00
- getghc-other 0.818 6.0 0.800 5.9 -1 -1.00
- nonlop(apply) 0.713 5.3 0.630 4.6 74274 -1.00
- pspini 0.590 4.4 0.590 4.3 10 -1.00
- nonlop(forces) 0.480 3.5 0.496 3.6 40640 -1.00
- inwffil(excl. calls) 0.336 2.5 0.339 2.5 82 -1.00
- vtowfk3(contrib) 0.294 2.2 0.350 2.6 -1 -1.00
- abinit(2) 0.251 1.9 0.251 1.8 1 -1.00
- vtorho3-kpt loop 0.190 1.4 0.193 1.4 94 -1.00
- newkpt(excl. rwwf ) 0.170 1.3 0.171 1.3 -1 -1.00
- vtowfk3 (1) 0.160 1.2 0.125 0.9 4159 -1.00
- fourwf%(G->r) 0.129 1.0 0.142 1.0 5595 -1.00
- timing timab 0.120 0.9 0.120 0.9 9 -1.00
- status 0.101 0.7 0.076 0.6 6439 -1.00
- others (87) 0.420 3.1 0.426 3.1 -1 -1.00
-<END_TIMER>
- subtotal 12.022 88.7 12.031 88.5
================================================================================
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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
[2] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
interatomic force constants from density-functional perturbation theory,
X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
[3] ABINIT : First-principles approach of materials and nanosystem properties.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
Computer Phys. Comm. 180, 2582-2615 (2009).
Comment : the third generic paper describing the ABINIT project.
Note that a version of this paper, that is not formatted for Computer Phys. Comm.
is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
The licence allows the authors to put it on the Web.
[4] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that this paper
should be cited especially if you are using the GW part of ABINIT, as several authors
of this part are not in the list of authors of the first or third paper.
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
the licence allows the authors to put it on the Web).
And optionally :
[5] First-principles computation of material properties : the ABINIT software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.
-
- Proc. 0 individual time (sec): cpu= 13.6 wall= 13.6
================================================================================
Calculation completed.
.Delivered 822 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13.6 wall= 13.6
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